pretty_formula,material_id,lambda,w2,wlog,tcad,cif Nb2MoOs,agm001216830,0.2551047153927863,269.5352894800984,249.55913432532296,0.0178347839129757,"# generated using pymatgen data_Nb2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49140373 _cell_length_b 4.49140373 _cell_length_c 3.16801611 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoOs _chemical_formula_sum 'Nb2 Mo1 Os1' _cell_volume 63.90746215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.49999986 1 Os Os3 1 0.50000000 0.50000000 0.49999986 1 " Zr2TcRh,agm002194238,0.2013004963206161,243.1881333879019,227.1221382478769,0.0001480574212967,"# generated using pymatgen data_Zr2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59266369 _cell_length_b 4.59266369 _cell_length_c 4.59266369 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcRh _chemical_formula_sum 'Zr2 Tc1 Rh1' _cell_volume 68.49816474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Zr Zr1 1 0.25000000 0.25000000 0.25000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " PNiZr,agm002233342,0.5890178835625454,245.20460346989623,202.9623392065484,4.514526106049094,"# generated using pymatgen data_ZrNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73360821 _cell_length_b 3.73360690 _cell_length_c 3.58278537 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiP _chemical_formula_sum 'Zr1 Ni1 P1' _cell_volume 43.25225014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000010 1 P P2 1 0.66666672 0.33333345 0.50000010 1 " CoSn2,agm002144720,0.3331251745613439,202.57540412567283,179.45203537525154,0.2217046708645764,"# generated using pymatgen data_CoSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32923049 _cell_length_b 4.32923049 _cell_length_c 4.32923049 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSn2 _chemical_formula_sum 'Co1 Sn2' _cell_volume 57.37426400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 -0.75000000 2.25000000 -0.75000000 1 Sn Sn2 1 -0.25000000 0.75000000 -0.25000000 1 " LiScPd2,agm001212467,0.1638060723388096,262.18875274636247,169.7241460518222,2.2626043214933857e-08,"# generated using pymatgen data_LiScPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11525187 _cell_length_b 4.11525187 _cell_length_c 3.55923196 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScPd2 _chemical_formula_sum 'Li1 Sc1 Pd2' _cell_volume 60.27665359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999977 1 Sc Sc1 1 0.50000000 0.50000000 0.49999977 1 Pd Pd2 1 0.00000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.00000000 0.00000000 1 " La8Mg4,subst49588,1.2645408669516751,95.26206897096104,78.94383933357248,8.24022884166408,"# generated using pymatgen data_La2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.24105623 _cell_length_b 5.55726455 _cell_length_c 5.55775993 _cell_angle_alpha 90.00000128 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Mg _chemical_formula_sum 'La8 Mg4' _cell_volume 378.07655581 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15569966 0.24993113 0.75000000 1 La La1 1 0.34430034 0.74993123 0.74999998 1 La La2 1 0.15569966 0.75006887 0.25000000 1 La La3 1 0.34430034 0.25006877 0.25000002 1 La La4 1 0.65569966 0.74993123 0.74999998 1 La La5 1 0.84430034 0.24993113 0.75000000 1 La La6 1 0.65569966 0.25006877 0.25000002 1 La La7 1 0.84430034 0.75006887 0.25000000 1 Mg Mg8 1 0.00000000 0.74991015 0.75000000 1 Mg Mg9 1 0.00000000 0.25008985 0.25000000 1 Mg Mg10 1 0.50000000 0.24991035 0.75000005 1 Mg Mg11 1 0.50000000 0.75008965 0.24999995 1 " LiN4NbHf2,agm004837208,0.6692326679350432,446.0386664702245,302.46394887256014,9.765973965667667,"# generated using pymatgen data_LiHf2NbN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40088353 _cell_length_b 5.40088353 _cell_length_c 5.40088353 _cell_angle_alpha 69.82105559 _cell_angle_beta 47.74149759 _cell_angle_gamma 47.74149759 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf2NbN4 _chemical_formula_sum 'Li1 Hf2 Nb1 N4' _cell_volume 84.62629140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.50000000 0.24999995 0.74999995 1 Hf Hf2 1 0.50000000 0.74999995 0.24999995 1 Nb Nb3 1 0.00000000 0.49999995 0.49999995 1 N N4 1 0.50000000 -0.00000005 0.49999995 1 N N5 1 0.50000000 0.49999990 0.99999990 1 N N6 1 0.00000000 0.74950253 0.74950253 1 N N7 1 0.00000000 0.25049738 0.25049738 1 " Cu3Pt,agm003263519,0.1126905468935618,223.9419373912241,186.1618706989203,1.2025850435410382e-86,"# generated using pymatgen data_Cu3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22429881 _cell_length_b 5.22429699 _cell_length_c 4.14052847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Pt _chemical_formula_sum 'Cu6 Pt2' _cell_volume 97.86834031 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16310984 0.32621968 0.74999962 1 Cu Cu1 1 0.16310991 0.83689062 0.74999962 1 Cu Cu2 1 0.32621952 0.16310984 0.24999987 1 Cu Cu3 1 0.83689032 0.16310984 0.24999987 1 Cu Cu4 1 0.83689039 0.67378078 0.24999987 1 Cu Cu5 1 0.67378071 0.83689062 0.74999962 1 Pt Pt6 1 0.33333351 0.66666701 0.24999987 1 Pt Pt7 1 0.66666672 0.33333345 0.74999962 1 " NiGaGe,agm001000575,0.4039794256701876,214.27901721905585,174.95818436575206,0.7894978752074429,"# generated using pymatgen data_GaNiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87135235 _cell_length_b 6.87135308 _cell_length_c 6.87135235 _cell_angle_alpha 33.68840711 _cell_angle_beta 33.68837591 _cell_angle_gamma 33.68840711 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNiGe _chemical_formula_sum 'Ga2 Ni2 Ge2' _cell_volume 88.92872518 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12710766 0.12710766 0.12710766 1 Ga Ga1 1 0.87289245 0.87289245 0.87289245 1 Ni Ni2 1 0.74663170 0.74663170 0.74663170 1 Ni Ni3 1 0.25336840 0.25336840 0.25336840 1 Ge Ge4 1 0.37823746 0.37823746 0.37823746 1 Ge Ge5 1 0.62176264 0.62176264 0.62176264 1 " LiMgScZn,agm001367113,0.1700797060718675,294.5154730899848,236.9330486458581,2.632446830556239e-07,"# generated using pymatgen data_LiMgScZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63960630 _cell_length_b 4.63960630 _cell_length_c 4.63960630 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgScZn _chemical_formula_sum 'Li1 Mg1 Sc1 Zn1' _cell_volume 70.62011005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Mg Mg1 1 -0.75000000 2.25000000 -0.75000000 1 Sc Sc2 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " Sc2GaIn,agm001136472,0.3017873137839074,221.88329950307192,179.3439494155368,0.0927591763513942,"# generated using pymatgen data_Sc2InGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11496777 _cell_length_b 3.11496777 _cell_length_c 8.18079313 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InGa _chemical_formula_sum 'Sc2 In1 Ga1' _cell_volume 79.37843375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77172139 1 Sc Sc1 1 0.00000000 0.00000000 0.22827861 1 In In2 1 0.50000000 0.50000000 0.50000000 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " OSc3Tl,agm002363731,0.2876811351375754,339.1031575913785,283.6760295855425,0.0898277641724378,"# generated using pymatgen data_Sc3TlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39562900 _cell_length_b 4.39562900 _cell_length_c 4.39562900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3TlO _chemical_formula_sum 'Sc3 Tl1 O1' _cell_volume 84.93038457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " TiTaRe2,agm001116215,0.2320047491170807,270.77507179921906,240.0234272879648,0.0037408026169502,"# generated using pymatgen data_TaTiRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13008266 _cell_length_b 3.13008266 _cell_length_c 6.25544515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiRe2 _chemical_formula_sum 'Ta1 Ti1 Re2' _cell_volume 61.28720747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti1 1 0.50000000 0.50000000 0.50000000 1 Re Re2 1 0.00000000 0.00000000 0.74601149 1 Re Re3 1 0.00000000 0.00000000 0.25398851 1 " LiAl2Fe,agm003191181,0.2326840810101333,363.8383958552776,301.8207700538359,0.0049599668194641,"# generated using pymatgen data_LiAl2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89138140 _cell_length_b 2.89138140 _cell_length_c 6.24018224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Fe _chemical_formula_sum 'Li1 Al2 Fe1' _cell_volume 52.16846275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.28458174 1 Al Al2 1 0.00000000 0.00000000 0.71541835 1 Fe Fe3 1 0.50000000 0.50000000 0.50000005 1 " CrTa2Os,agm003189761,0.2405500793825942,287.701474839724,245.2750071181428,0.0071401619077118,"# generated using pymatgen data_Ta2CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09905647 _cell_length_b 3.09905647 _cell_length_c 6.24364428 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrOs _chemical_formula_sum 'Ta2 Cr1 Os1' _cell_volume 59.96490242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76086940 1 Ta Ta1 1 0.00000000 0.00000000 0.23913065 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000005 1 " Li2SiAu,agm002156775,0.3824138692810554,329.1414823830078,215.9173745475975,0.7056107132126308,"# generated using pymatgen data_Li2SiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24598186 _cell_length_b 4.24598186 _cell_length_c 4.24598186 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiAu _chemical_formula_sum 'Li2 Si1 Au1' _cell_volume 54.12767895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Li Li1 1 -0.75000000 2.25000000 -0.75000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 -0.25000000 0.75000000 -0.25000000 1 " Ru2RhIr,agm003181291,0.4738272296240624,261.032566478064,251.7449892365144,2.4941722973060365,"# generated using pymatgen data_IrRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77715949 _cell_length_b 3.77715949 _cell_length_c 3.79998864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRu2Rh _chemical_formula_sum 'Ir1 Ru2 Rh1' _cell_volume 54.21418646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.49999990 1 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.49999990 1 " NOTi6,agm003762254,0.3468952841033161,377.50598526595394,310.2387808154669,0.523498391379812,"# generated using pymatgen data_Ti6NO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60989774 _cell_length_b 5.60989589 _cell_length_c 5.60989774 _cell_angle_alpha 53.82788807 _cell_angle_beta 53.82789307 _cell_angle_gamma 53.82788807 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6NO _chemical_formula_sum 'Ti6 N1 O1' _cell_volume 106.83012086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.09541573 0.40784353 0.74814122 1 Ti Ti1 1 0.40784270 0.74814207 0.09541571 1 Ti Ti2 1 0.25185768 0.90458436 0.59215619 1 Ti Ti3 1 0.59215623 0.25185878 0.90458322 1 Ti Ti4 1 0.90458320 0.59215732 0.25185771 1 Ti Ti5 1 0.74814125 0.09541648 0.40784274 1 N N6 1 0.49999949 0.50000044 0.49999949 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " ZnZr2Tc,agm003186720,0.4216836955259281,218.8300843148989,190.6010420654873,1.0848973081036342,"# generated using pymatgen data_Zr2ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30701570 _cell_length_b 3.30701570 _cell_length_c 6.43373622 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnTc _chemical_formula_sum 'Zr2 Zn1 Tc1' _cell_volume 70.36160952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75824030 1 Zr Zr1 1 0.00000000 0.00000000 0.24175985 1 Zn Zn2 1 0.50000000 0.50000000 0.50000005 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " H3SrPt,agm002494934,0.412940463587128,835.1825786178488,577.4652168436023,2.945346229835063,"# generated using pymatgen data_SrH3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79814560 _cell_length_b 3.79814560 _cell_length_c 3.79814560 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrH3Pt _chemical_formula_sum 'Sr1 H3 Pt1' _cell_volume 54.79170659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 H H1 1 0.00000000 0.50000000 0.00000000 1 H H2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.50000000 0.00000000 0.00000000 1 Pt Pt4 1 0.00000000 0.00000000 0.00000000 1 " Re7Rh,subst1445255,0.8608833979390751,190.47533840179383,179.36539380052733,10.13565221173204,"# generated using pymatgen data_Re7Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47131615 _cell_length_b 5.47131615 _cell_length_c 5.47131615 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re7Rh _chemical_formula_sum 'Re7 Rh1' _cell_volume 115.81383219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Re Re1 1 0.00000000 0.50000000 0.00000000 1 Re Re2 1 0.00000000 0.50000000 0.50000000 1 Re Re3 1 0.50000000 0.00000000 0.00000000 1 Re Re4 1 0.50000000 0.00000000 0.50000000 1 Re Re5 1 0.50000000 0.50000000 0.00000000 1 Re Re6 1 0.50000000 0.50000000 0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " Sc2ZrHf,agm001145482,0.7839056333287547,181.9567379714321,159.2787776581921,7.465842805422975,"# generated using pymatgen data_HfZrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13311590 _cell_length_b 3.13311590 _cell_length_c 9.07748271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrSc2 _chemical_formula_sum 'Hf1 Zr1 Sc2' _cell_volume 89.10833975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.50000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.74695627 1 Sc Sc3 1 0.00000000 0.00000000 0.25304376 1 " ZrLuRe4,agm001177738,1.1132080253311516,166.50878127398911,144.0553427464827,12.58297809055892,"# generated using pymatgen data_LuZrRe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27931037 _cell_length_b 5.27931037 _cell_length_c 5.27931037 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrRe4 _chemical_formula_sum 'Lu1 Zr1 Re4' _cell_volume 104.04389156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.75000000 0.75000000 0.75000000 1 Re Re2 1 0.37511680 0.87464960 0.37511680 1 Re Re3 1 0.37511680 0.37511680 0.87464960 1 Re Re4 1 0.37511680 0.37511680 0.37511680 1 Re Re5 1 0.87464960 0.37511680 0.37511680 1 " ScZr2Os,agm003192871,0.4002209351016582,225.7148266322252,197.55087809389903,0.8447700178604398,"# generated using pymatgen data_Zr2ScOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75299935 _cell_length_b 5.75299935 _cell_length_c 5.75299935 _cell_angle_alpha 49.13504888 _cell_angle_beta 60.57504759 _cell_angle_gamma 33.17482755 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScOs _chemical_formula_sum 'Zr2 Sc1 Os1' _cell_volume 78.06003415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00171643 0.00000000 0.00171643 1 Zr Zr1 1 0.78322207 -0.50000000 0.28322207 1 Sc Sc2 1 0.21699983 0.50000034 -0.28300052 1 Os Os3 1 0.49806177 0.00000000 0.49806177 1 " PNiY,agm002178749,0.2982069488025088,281.36260290403084,238.05139893875636,0.1094291523839392,"# generated using pymatgen data_YNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84316906 _cell_length_b 3.84316771 _cell_length_c 3.86540563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiP _chemical_formula_sum 'Y1 Ni1 P1' _cell_volume 49.44296218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.33333351 0.66666701 0.49999990 1 P P2 1 0.66666672 0.33333345 0.49999990 1 " Mg2ZrSn,agm001213573,0.2567633506064318,218.120756773097,187.8872217970305,0.0147172097676516,"# generated using pymatgen data_Mg2ZrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30776706 _cell_length_b 4.30776706 _cell_length_c 4.49171303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ZrSn _chemical_formula_sum 'Mg2 Zr1 Sn1' _cell_volume 83.35207668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.49999981 1 Sn Sn3 1 0.50000000 0.50000000 0.49999981 1 " LiN4Ti2Nb,agm004850305,0.6245134715787249,507.85690066127,403.0400399759585,10.710923940719937,"# generated using pymatgen data_LiTi2NbN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18085513 _cell_length_b 5.18085513 _cell_length_c 5.18085513 _cell_angle_alpha 69.67747408 _cell_angle_beta 47.65042860 _cell_angle_gamma 47.65042860 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi2NbN4 _chemical_formula_sum 'Li1 Ti2 Nb1 N4' _cell_volume 74.49599374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.25000020 0.75000020 1 Ti Ti2 1 0.50000000 0.75000020 0.25000020 1 Nb Nb3 1 0.00000000 0.50000015 0.50000015 1 N N4 1 0.50000000 0.00000015 0.50000015 1 N N5 1 0.50000000 0.50000030 1.00000030 1 N N6 1 0.00000000 0.75189605 0.75189605 1 N N7 1 0.00000000 0.24810424 0.24810424 1 " N4Mg2ZnTc,agm004852954,0.159756797222678,574.6109866916162,379.94216673200793,9.87869088092327e-09,"# generated using pymatgen data_Mg2ZnTcN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57799245 _cell_length_b 5.57799245 _cell_length_c 5.57799245 _cell_angle_alpha 73.32537311 _cell_angle_beta 49.94907950 _cell_angle_gamma 49.94907950 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ZnTcN4 _chemical_formula_sum 'Mg2 Zn1 Tc1 N4' _cell_volume 99.27173489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000011 0.25000011 1 Mg Mg1 1 0.50000000 0.25000011 0.75000011 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.50000005 0.50000005 1 N N4 1 0.53578160 0.61989294 0.61989294 1 N N5 1 0.00000000 0.38010727 0.84432567 1 N N6 1 0.00000000 0.84432567 0.38010727 1 N N7 1 0.46421840 0.15567449 0.15567449 1 " B2Nb,agm002137061,0.6490391230586439,526.8420349917214,366.4384165057895,10.885619813392854,"# generated using pymatgen data_NbB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08505550 _cell_length_b 3.08505442 _cell_length_c 3.31869292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbB2 _chemical_formula_sum 'Nb1 B2' _cell_volume 27.35416490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.66666672 0.33333345 0.50000009 1 B B2 1 0.33333351 0.66666701 0.50000009 1 " RhPt3,agm001280547,0.4261407857459916,184.6820212076072,163.5828044618789,0.9831265109474674,"# generated using pymatgen data_Pt3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75451633 _cell_length_b 4.75451633 _cell_length_c 4.75451633 _cell_angle_alpha 70.52996780 _cell_angle_beta 48.19043673 _cell_angle_gamma 48.19043673 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt3Rh _chemical_formula_sum 'Pt3 Rh1' _cell_volume 58.50482670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000005 -0.24999995 1 Pt Pt1 1 -0.50000000 0.75000005 0.25000005 1 Pt Pt2 1 0.00000000 0.50000010 0.50000010 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " AlMn2,agm002134934,0.2489710922359598,382.3943523968321,346.41865370929634,0.0173390890084485,"# generated using pymatgen data_Mn2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83721144 _cell_length_b 4.83721144 _cell_length_c 4.83721144 _cell_angle_alpha 47.52652128 _cell_angle_beta 33.10989095 _cell_angle_gamma 33.10989095 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Al _chemical_formula_sum 'Mn2 Al1' _cell_volume 33.64035442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32314068 0.32314068 1 Mn Mn1 1 0.00000000 0.67685914 0.67685914 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 " N4MgZn2Re,agm004852953,0.4056146796685396,509.6263746265304,292.54105823934214,1.352746385796753,"# generated using pymatgen data_MgZn2ReN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61004830 _cell_length_b 5.61004830 _cell_length_c 5.61004830 _cell_angle_alpha 71.84134881 _cell_angle_beta 49.01779231 _cell_angle_gamma 49.01779231 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn2ReN4 _chemical_formula_sum 'Mg1 Zn2 Re1 N4' _cell_volume 98.42455110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.74999990 0.24999990 1 Zn Zn2 1 0.50000000 0.24999990 0.74999990 1 Re Re3 1 0.00000000 0.49999995 0.49999995 1 N N4 1 0.54457980 0.60741874 0.60741874 1 N N5 1 0.00000000 0.39258105 0.84800125 1 N N6 1 0.00000000 0.84800125 0.39258105 1 N N7 1 0.45542020 0.15199865 0.15199865 1 " LiSiNiRu,agm001304755,0.1695694610414109,350.94734823304367,275.73704519649647,2.619372312826796e-07,"# generated using pymatgen data_LiSiNiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96341659 _cell_length_b 3.96341659 _cell_length_c 3.96341659 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiNiRu _chemical_formula_sum 'Li1 Si1 Ni1 Ru1' _cell_volume 44.02447335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " LiMgCaZn,agm001367242,0.5218042779247763,199.84944970888355,127.1512057276846,1.8696605110150488,"# generated using pymatgen data_LiCaMgZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95114208 _cell_length_b 4.95114208 _cell_length_c 4.95114208 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaMgZn _chemical_formula_sum 'Li1 Ca1 Mg1 Zn1' _cell_volume 85.82250161 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Ca Ca1 1 -0.25000000 0.75000000 -0.25000000 1 Mg Mg2 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " LiNi2Zn,agm003192666,0.2732288394070075,238.14378550581523,201.584735002176,0.035436727599588,"# generated using pymatgen data_LiZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56317134 _cell_length_b 3.56317134 _cell_length_c 3.48865117 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnNi2 _chemical_formula_sum 'Li1 Zn1 Ni2' _cell_volume 44.29257815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Zn Zn1 1 0.50000000 0.50000000 0.50000010 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.00000000 1 " TiNb2Mo,agm002322068,1.0269018678080868,217.82305815059172,188.29154861374224,14.553337795607936,"# generated using pymatgen data_TiNb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53808697 _cell_length_b 4.53808697 _cell_length_c 4.53808697 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Mo _chemical_formula_sum 'Ti1 Nb2 Mo1' _cell_volume 66.08508397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.75000000 2.25000000 -0.75000000 1 Nb Nb2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " LiP2Ni2La,agm002219123,0.5398868993996903,251.307141758318,186.91703331486053,3.109614440644832,"# generated using pymatgen data_LiLa(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89613229 _cell_length_b 3.89613092 _cell_length_c 6.68476949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa(NiP)2 _chemical_formula_sum 'Li1 La1 Ni2 P2' _cell_volume 87.87882739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 La La1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.33333351 0.66666701 0.64361656 1 Ni Ni3 1 0.66666672 0.33333345 0.35638332 1 P P4 1 0.33333351 0.66666701 0.29649138 1 P P5 1 0.66666672 0.33333345 0.70350851 1 " V2CoPd,agm001148413,0.5940501769922373,266.20742014676074,239.4580825921684,5.458913832335723,"# generated using pymatgen data_V2CoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.59637516 _cell_length_b 2.59637516 _cell_length_c 7.37216322 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CoPd _chemical_formula_sum 'V2 Co1 Pd1' _cell_volume 49.69696122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77042709 1 V V1 1 0.00000000 0.00000000 0.22957309 1 Co Co2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000007 1 " Ti2ZrRu,agm001115169,0.4939879368138702,263.1991614945707,237.1718935330144,2.803411703545497,"# generated using pymatgen data_ZrTi2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07874136 _cell_length_b 3.07874136 _cell_length_c 6.99749574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Ru _chemical_formula_sum 'Zr1 Ti2 Ru1' _cell_volume 66.32680138 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Ti Ti1 1 0.00000000 0.00000000 0.78727778 1 Ti Ti2 1 0.00000000 0.00000000 0.21272235 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " AlTi2Mo,agm001116564,0.5357179924815757,261.39714829383286,225.6156275563631,3.64188231171696,"# generated using pymatgen data_Ti2AlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22213039 _cell_length_b 3.22213039 _cell_length_c 6.04684966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlMo _chemical_formula_sum 'Ti2 Al1 Mo1' _cell_volume 62.77914438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76530494 1 Ti Ti1 1 0.00000000 0.00000000 0.23469506 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " TcRu2W,agm003184451,0.742535325024311,225.0632646360201,209.64630389528585,8.681748363044493,"# generated using pymatgen data_TcRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69561653 _cell_length_b 4.69561653 _cell_length_c 4.69561653 _cell_angle_alpha 70.62634692 _cell_angle_beta 48.25138109 _cell_angle_gamma 48.25138109 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRu2W _chemical_formula_sum 'Tc1 Ru2 W1' _cell_volume 56.45783387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 0.50000000 0.25000015 0.75000015 1 Ru Ru2 1 0.50000000 0.75000015 0.25000015 1 W W3 1 0.00000000 0.50000010 0.50000010 1 " MoTi,subst49850,1.9992074193655285,182.66895851460671,113.71450662803936,20.19635789854279,"# generated using pymatgen data_TiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11071116 _cell_length_b 3.11071116 _cell_length_c 3.15579253 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.86193153 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMo _chemical_formula_sum 'Ti1 Mo1' _cell_volume 30.49901458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 " Mg2Sc3In,agm003438869,0.259099510199774,230.62715373236992,179.0737894040344,0.0159057268027114,"# generated using pymatgen data_Mg2Sc3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56796304 _cell_length_b 3.56796304 _cell_length_c 10.45697180 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sc3In _chemical_formula_sum 'Mg2 Sc3 In1' _cell_volume 133.12101821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83367014 1 Mg Mg1 1 0.50000000 0.50000000 0.16632997 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.66511555 1 Sc Sc4 1 0.00000000 0.00000000 0.33488455 1 In In5 1 0.50000000 0.50000000 0.50000007 1 " CrRh2Cd,agm003173994,0.8478124826913697,197.7917122883281,158.4159768037999,8.761076340322104,"# generated using pymatgen data_CrCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75942683 _cell_length_b 2.75942683 _cell_length_c 7.43525077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCdRh2 _chemical_formula_sum 'Cr1 Cd1 Rh2' _cell_volume 56.61524441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Cd Cd1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.71709978 1 Rh Rh3 1 0.00000000 0.00000000 0.28290037 1 " BeGaRuPt,agm001295710,0.1458733464041042,335.3754016322716,259.534399577667,1.921803715958903e-12,"# generated using pymatgen data_BeGaRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12383484 _cell_length_b 4.12383484 _cell_length_c 4.12383484 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGaRuPt _chemical_formula_sum 'Be1 Ga1 Ru1 Pt1' _cell_volume 49.58939317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " CV2Pt,agm001931062,0.2892568162169621,433.8161883826083,284.22420887763644,0.0955077286362427,"# generated using pymatgen data_V2PtC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75475196 _cell_length_b 6.75475029 _cell_length_c 6.75475196 _cell_angle_alpha 24.36961351 _cell_angle_beta 24.36966302 _cell_angle_gamma 24.36961351 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2PtC _chemical_formula_sum 'V2 Pt1 C1' _cell_volume 46.12720307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72247475 0.72247771 0.72247475 1 V V1 1 0.27752416 0.27752530 0.27752416 1 Pt Pt2 1 0.49999945 0.50000151 0.49999945 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " VCr2Mo,agm001230030,0.2481921740681918,357.36323897409744,328.06960393138326,0.0156586358645069,"# generated using pymatgen data_VCr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14823548 _cell_length_b 4.14823548 _cell_length_c 2.93714154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr2Mo _chemical_formula_sum 'V1 Cr2 Mo1' _cell_volume 50.54191343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Cr Cr1 1 0.00000000 0.50000000 0.00000000 1 Cr Cr2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.50000000 1 " TaW3,agm003187377,0.1871467652490817,230.5125107935956,211.27778140159853,1.4120886036088835e-05,"# generated using pymatgen data_TaW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49887994 _cell_length_b 4.49887994 _cell_length_c 3.17388332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaW3 _chemical_formula_sum 'Ta1 W3' _cell_volume 64.23914680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.50000000 0.50000028 1 W W2 1 0.50000000 0.00000000 0.50000028 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " MnCoHf2,agm001215296,0.244381381554779,248.29354106325096,224.09277835726544,0.0084155125724856,"# generated using pymatgen data_Hf2MnCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37709616 _cell_length_b 4.37709616 _cell_length_c 3.14143754 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MnCo _chemical_formula_sum 'Hf2 Mn1 Co1' _cell_volume 60.18670995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Hf Hf1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.00000000 0.00000000 0.49999972 1 Co Co3 1 0.50000000 0.50000000 0.49999972 1 " OSc3,agm002176890,0.4154804384134716,318.85648405468385,277.6757732266397,1.4610840682419874,"# generated using pymatgen data_Sc3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02708545 _cell_length_b 6.02708453 _cell_length_c 6.02708545 _cell_angle_alpha 55.14335559 _cell_angle_beta 55.14338307 _cell_angle_gamma 55.14335559 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3O _chemical_formula_sum 'Sc6 O2' _cell_volume 137.32943777 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.09855408 0.75000032 0.40144655 1 Sc Sc1 1 0.75000003 0.40144669 0.09855423 1 Sc Sc2 1 0.40144673 0.09855394 0.75000028 1 Sc Sc3 1 0.90144631 0.25000008 0.59855385 1 Sc Sc4 1 0.25000037 0.59855370 0.90144617 1 Sc Sc5 1 0.59855367 0.90144646 0.25000011 1 O O6 1 0.00000000 0.00000000 0.00000000 1 O O7 1 0.50000020 0.50000020 0.50000020 1 " Nb6ReOs,agm003768536,0.5227908747093153,239.8269877107012,217.2027076444484,3.2021010428410484,"# generated using pymatgen data_Nb6ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12401656 _cell_length_b 5.12401656 _cell_length_c 5.12401656 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6ReOs _chemical_formula_sum 'Nb6 Re1 Os1' _cell_volume 134.53385087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24945200 1 Nb Nb1 1 0.75054800 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24945200 0.00000000 1 Nb Nb3 1 0.24945200 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75054800 1 Nb Nb5 1 0.50000000 0.75054800 0.00000000 1 Re Re6 1 0.50000000 0.50000000 0.50000000 1 Os Os7 1 0.00000000 0.00000000 0.00000000 1 " CrPdRe2,subst622445,0.7693621003883381,208.18533874059372,174.58722586715956,7.868597248073311,"# generated using pymatgen data_CrRe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83893435 _cell_length_b 3.77729665 _cell_length_c 3.77729665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe2Pd _chemical_formula_sum 'Cr1 Re2 Pd1' _cell_volume 54.77380002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Re Re1 1 0.00000000 0.50000000 -0.00000000 1 Pd Pd2 1 0.50000000 0.50000000 0.50000000 1 Cr Cr3 1 0.50000000 0.00000000 0.00000000 1 " Sc2ZnGa,agm001136081,0.2139913340859375,244.9051975649927,201.207755477789,0.0006071322157292,"# generated using pymatgen data_Sc2ZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29512139 _cell_length_b 3.29512139 _cell_length_c 6.63791330 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnGa _chemical_formula_sum 'Sc2 Zn1 Ga1' _cell_volume 72.07330067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75226673 1 Sc Sc1 1 0.00000000 0.00000000 0.24773327 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000000 1 " Sc2ZnCd,agm003175503,0.2847944585824434,209.8342466174204,163.6454128985414,0.0464400958991077,"# generated using pymatgen data_Sc2ZnCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79465190 _cell_length_b 4.79465190 _cell_length_c 3.42410066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnCd _chemical_formula_sum 'Sc2 Zn1 Cd1' _cell_volume 78.71557772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 " TiGeTe,agm002191143,0.2615083967265284,251.8760690457619,214.37329914699544,0.0215739313557887,"# generated using pymatgen data_TiGeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72893716 _cell_length_b 3.72893716 _cell_length_c 8.12156920 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGeTe _chemical_formula_sum 'Ti2 Ge2 Te2' _cell_volume 112.93019501 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24768697 1 Ti Ti1 1 0.00000000 0.50000000 0.75231289 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Ge Ge3 1 0.50000000 0.50000000 0.00000000 1 Te Te4 1 0.50000000 0.00000000 0.62341320 1 Te Te5 1 0.00000000 0.50000000 0.37658666 1 " NbMoW2,agm002713600,0.2345600455413219,264.28417628437114,241.26962215929345,0.0045716154901514,"# generated using pymatgen data_NbMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48846333 _cell_length_b 4.48846333 _cell_length_c 4.48846333 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoW2 _chemical_formula_sum 'Nb1 Mo1 W2' _cell_volume 63.94079723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 -0.50000000 1.50000000 -0.50000000 1 W W2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " Re6Tc2Y4,subst94853,0.734965541626044,175.98943248909748,150.54629941033073,6.1092883172572074,"# generated using pymatgen data_Y2Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33214277 _cell_length_b 5.33214277 _cell_length_c 8.86046641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Re3Tc _chemical_formula_sum 'Y4 Re6 Tc2' _cell_volume 218.16785132 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43778821 1 Y Y1 1 0.66666700 0.33333300 0.56221179 1 Y Y2 1 0.66666600 0.33333300 0.93778821 1 Y Y3 1 0.33333300 0.66666700 0.06221179 1 Re Re4 1 0.17028376 0.34056753 0.75000000 1 Re Re5 1 0.17028376 0.82971524 0.75000000 1 Re Re6 1 0.34056753 0.17028376 0.25000000 1 Re Re7 1 0.82971624 0.65943147 0.25000000 1 Re Re8 1 0.65943347 0.82971724 0.75000000 1 Re Re9 1 0.82971624 0.17028376 0.25000000 1 Tc Tc10 1 0.99999900 1.00000000 0.00000100 1 Tc Tc11 1 0.99999900 1.00000000 0.50000000 1 " NTi3Cd,agm002536857,0.2838419032730713,334.6958289875969,254.44644807781123,0.0695878435252575,"# generated using pymatgen data_Ti3CdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13562572 _cell_length_b 4.13562572 _cell_length_c 4.13562572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3CdN _chemical_formula_sum 'Ti3 Cd1 N1' _cell_volume 70.73326127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti1 1 0.00000000 0.00000000 0.50000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " LiP2Ni2Zr,agm002283849,0.3579400590349563,294.0888219474493,229.21831567160984,0.4845704145626078,"# generated using pymatgen data_LiZr(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80268065 _cell_length_b 3.80267932 _cell_length_c 5.95451115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr(NiP)2 _chemical_formula_sum 'Li1 Zr1 Ni2 P2' _cell_volume 74.56864500 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.33333351 0.66666701 0.67356553 1 Ni Ni3 1 0.66666672 0.33333345 0.32643422 1 P P4 1 0.33333351 0.66666701 0.27073637 1 P P5 1 0.66666672 0.33333345 0.72926344 1 " NbOs4Y,subst1334579,0.7523878449592916,158.80086210247092,138.8376318035652,5.942269426497319,"# generated using pymatgen data_YNbOs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20549855 _cell_length_b 5.20549855 _cell_length_c 5.20549855 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNbOs4 _chemical_formula_sum 'Y1 Nb1 Os4' _cell_volume 99.74060370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.25000000 0.25000000 0.25000000 1 Os Os2 1 0.62522281 0.62522181 0.12433557 1 Os Os3 1 0.62522281 0.12433557 0.62522181 1 Os Os4 1 0.62522281 0.62522181 0.62522181 1 Os Os5 1 0.12433657 0.62522181 0.62522181 1 " Mg3Rh2Hg,agm003439341,0.1811984505791364,215.49930723789825,148.35371384879448,2.943045432705819e-06,"# generated using pymatgen data_Mg3HgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23574982 _cell_length_b 3.23574982 _cell_length_c 9.25451629 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3HgRh2 _chemical_formula_sum 'Mg3 Hg1 Rh2' _cell_volume 96.89549733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.69300692 1 Mg Mg2 1 0.00000000 0.00000000 0.30699326 1 Hg Hg3 1 0.50000000 0.50000000 0.50000010 1 Rh Rh4 1 0.50000000 0.50000000 0.83884708 1 Rh Rh5 1 0.50000000 0.50000000 0.16115310 1 " CuRh6Re,agm003774702,0.3898259917758839,251.7051931948035,235.60018935911648,0.862975524054093,"# generated using pymatgen data_CuReRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77480730 _cell_length_b 3.77480730 _cell_length_c 7.53639145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuReRh6 _chemical_formula_sum 'Cu1 Re1 Rh6' _cell_volume 107.38732390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.00000000 0.00000000 0.49999995 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999995 1 Rh Rh4 1 0.50000000 0.00000000 0.25341175 1 Rh Rh5 1 0.50000000 0.00000000 0.74658820 1 Rh Rh6 1 0.00000000 0.50000000 0.25341175 1 Rh Rh7 1 0.00000000 0.50000000 0.74658820 1 " CCoY2Ag,agm001610605,0.2235281304612928,327.82366044477686,171.41400145925118,0.0013148703562985,"# generated using pymatgen data_Y2CoAgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95505610 _cell_length_b 4.95505610 _cell_length_c 3.60396591 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CoAgC _chemical_formula_sum 'Y2 Co1 Ag1 C1' _cell_volume 88.48666454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.50000027 1 Ag Ag3 1 0.50000000 0.50000000 0.50000027 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " TaOs5,agm003198410,0.5273918883067986,216.9133091999948,205.1319259919128,3.1208641528636245,"# generated using pymatgen data_TaOs5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77938937 _cell_length_b 4.77938770 _cell_length_c 4.38215042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs5 _chemical_formula_sum 'Ta1 Os5' _cell_volume 86.68870945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Os Os1 1 0.65362520 0.00000000 0.00000000 1 Os Os2 1 0.34637489 0.34637499 0.00000000 1 Os Os3 1 0.00000014 0.65362547 0.00000000 1 Os Os4 1 0.66666672 0.33333345 0.50000011 1 Os Os5 1 0.33333351 0.66666701 0.50000011 1 " Si2CaNi2,agm002355389,0.2928959377278441,322.48095197193334,256.21908041465275,0.0981308598331991,"# generated using pymatgen data_Ca(SiNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53474297 _cell_length_b 5.53474297 _cell_length_c 5.53474297 _cell_angle_alpha 60.57155818 _cell_angle_beta 41.78348564 _cell_angle_gamma 41.78348564 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(SiNi)2 _chemical_formula_sum 'Ca1 Si2 Ni2' _cell_volume 74.47251282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.36929775 0.36929775 1 Si Si2 1 0.00000000 0.63070201 0.63070201 1 Ni Ni3 1 0.50000000 0.24999992 -0.25000008 1 Ni Ni4 1 -0.50000000 0.74999992 0.24999992 1 " Ti3Fe2Zn,agm002358353,0.3438288061603853,291.5248453503053,236.43586751489812,0.3734481083961264,"# generated using pymatgen data_Ti3ZnFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93856231 _cell_length_b 2.93856231 _cell_length_c 9.18653644 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3ZnFe2 _chemical_formula_sum 'Ti3 Zn1 Fe2' _cell_volume 79.32710614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.68482292 1 Ti Ti2 1 0.00000000 0.00000000 0.31517702 1 Zn Zn3 1 0.50000000 0.50000000 0.49999997 1 Fe Fe4 1 0.50000000 0.50000000 0.83998121 1 Fe Fe5 1 0.50000000 0.50000000 0.16001876 1 " CMgSc2Y,agm001615752,0.3674706355790765,278.76316066092915,181.363167121622,0.4589179149299277,"# generated using pymatgen data_YMgSc2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55533415 _cell_length_b 4.55533415 _cell_length_c 4.97598282 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgSc2C _chemical_formula_sum 'Y1 Mg1 Sc2 C1' _cell_volume 103.25696416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mg Mg1 1 0.50000000 0.50000000 0.50000000 1 Sc Sc2 1 0.00000000 0.50000000 0.00000000 1 Sc Sc3 1 0.50000000 0.00000000 0.00000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Co2Hf4Ti6,subst484458,0.7515476808980868,213.39950495038647,168.27577112831753,7.209391562168115,"# generated using pymatgen data_Hf2Ti3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50234978 _cell_length_b 5.50234979 _cell_length_c 7.69171088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ti3Co _chemical_formula_sum 'Hf4 Ti6 Co2' _cell_volume 201.67402820 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43604370 1 Hf Hf1 1 0.66666700 0.33333400 0.56395530 1 Hf Hf2 1 0.66666800 0.33333400 0.93604470 1 Hf Hf3 1 0.33333300 0.66666700 0.06395630 1 Ti Ti4 1 0.83445720 0.16554080 0.24999900 1 Ti Ti5 1 0.83445720 0.66891740 0.25000000 1 Ti Ti6 1 0.33108060 0.16553980 0.25000000 1 Ti Ti7 1 0.16554180 0.83445920 0.75000000 1 Ti Ti8 1 0.16554180 0.33108260 0.75000000 1 Ti Ti9 1 0.66891840 0.83445920 0.75000000 1 Co Co10 1 0.00000000 1.00000000 0.50000000 1 Co Co11 1 0.00000000 0.00000000 1.00000000 1 " ZrRh2Pt,agm002360949,0.262409006721843,230.1162463433784,217.17942439320709,0.0228682142598195,"# generated using pymatgen data_ZrPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96404742 _cell_length_b 3.96404742 _cell_length_c 3.86561219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPtRh2 _chemical_formula_sum 'Zr1 Pt1 Rh2' _cell_volume 60.74296178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.49999990 1 Rh Rh3 1 0.50000000 0.00000000 0.49999990 1 " Nb2TcOs,agm002166690,0.7148501649487935,227.03565511973488,207.54680330504223,7.863031375462911,"# generated using pymatgen data_Nb2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45999011 _cell_length_b 4.45999011 _cell_length_c 4.45999011 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcOs _chemical_formula_sum 'Nb2 Tc1 Os1' _cell_volume 62.73164705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Nb Nb1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " TiW3,agm002191502,0.3396331614871042,260.3760892336197,219.9823917927858,0.3163960349647001,"# generated using pymatgen data_TiW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44371308 _cell_length_b 4.44371308 _cell_length_c 4.44371308 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiW3 _chemical_formula_sum 'Ti1 W3' _cell_volume 62.04732034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 -0.25000000 0.75000000 -0.25000000 1 W W2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " CrNb2Ru,agm001202879,0.3034539035740775,282.85794043719767,259.89225002868733,0.1416621143770493,"# generated using pymatgen data_Nb2CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38891110 _cell_length_b 4.38891110 _cell_length_c 3.10179708 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrRu _chemical_formula_sum 'Nb2 Cr1 Ru1' _cell_volume 59.74849235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.00000000 1 Cr Cr2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 " COTi6,agm003762246,0.5082639699389135,369.1705922027162,285.91550121649215,3.7950617292583977,"# generated using pymatgen data_Ti6CO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66021743 _cell_length_b 5.66021824 _cell_length_c 5.66021743 _cell_angle_alpha 53.64228870 _cell_angle_beta 53.64231781 _cell_angle_gamma 53.64228870 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6CO _chemical_formula_sum 'Ti6 C1 O1' _cell_volume 109.16193852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74982479 0.09110304 0.40875052 1 Ti Ti1 1 0.09110413 0.40874958 0.74982463 1 Ti Ti2 1 0.59125090 0.25017526 0.90889713 1 Ti Ti3 1 0.90889705 0.59124969 0.25017655 1 Ti Ti4 1 0.25017640 0.90889623 0.59125067 1 Ti Ti5 1 0.40875028 0.74982400 0.09110406 1 C C6 1 0.50000059 0.49999963 0.50000059 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " Rh2TaPt,agm001221177,0.2361816291174951,231.35567368074544,213.9772597257408,0.0045714723970534,"# generated using pymatgen data_TaPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90752547 _cell_length_b 3.90752547 _cell_length_c 3.81769146 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPtRh2 _chemical_formula_sum 'Ta1 Pt1 Rh2' _cell_volume 58.29139673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Pt Pt1 1 0.00000000 0.00000000 0.50000010 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " HCrMo2Os,subst527901,1.195183858238629,227.07678456682396,147.40967122778153,14.473089190018074,"# generated using pymatgen data_CrMo2HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91665938 _cell_length_b 3.91665938 _cell_length_c 3.79913917 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMo2HOs _chemical_formula_sum 'Cr1 Mo2 Os1 H1' _cell_volume 58.27963333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MoRu2Re,agm003910925,0.7481347865703674,225.15911189448352,209.5607783855169,8.829517441166896,"# generated using pymatgen data_ReMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71696565 _cell_length_b 2.71696565 _cell_length_c 7.68091624 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoRu2 _chemical_formula_sum 'Re1 Mo1 Ru2' _cell_volume 56.69977375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.74371066 1 Ru Ru3 1 0.00000000 0.00000000 0.25628924 1 " IrMo2Ru2W,subst746449,0.8305442556899284,214.20929572773173,189.5430672508572,10.017136347127359,"# generated using pymatgen data_Mo2IrRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77274645 _cell_length_b 4.73288932 _cell_length_c 6.81305816 _cell_angle_alpha 76.08224113 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2IrRu2W _chemical_formula_sum 'Mo2 Ir1 Ru2 W1' _cell_volume 86.78360185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.23247204 0.34145321 1 Mo Mo1 1 0.00000000 0.76752696 0.65854679 1 Ir Ir2 1 0.50000000 0.50000100 1.00000000 1 Ru Ru3 1 0.50000000 0.73957499 0.33257778 1 Ru Ru4 1 0.50000000 0.26042401 0.66742322 1 W W5 1 0.00000000 0.00000100 0.00000000 1 " Sc2NiZn,agm002184033,0.4478648733027748,186.37624617731248,139.6269746611519,1.0750243745687085,"# generated using pymatgen data_Sc2ZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54390143 _cell_length_b 4.54390143 _cell_length_c 4.54390143 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnNi _chemical_formula_sum 'Sc2 Zn1 Ni1' _cell_volume 66.33942558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Sc Sc1 1 0.25000000 0.25000000 0.25000000 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " Ti2MoRh,agm001116538,0.4454345876068367,277.1806602308432,248.50232283758083,1.860305316576996,"# generated using pymatgen data_Ti2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08785432 _cell_length_b 3.08785432 _cell_length_c 6.22824230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoRh _chemical_formula_sum 'Ti2 Mo1 Rh1' _cell_volume 59.38532048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75263531 1 Ti Ti1 1 0.00000000 0.00000000 0.24736494 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 " Nb8Ti,subst2325803,1.523833537180615,169.86890053451418,64.3231984383464,8.609414196303156,"# generated using pymatgen data_TiNb8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26253291 _cell_length_b 7.11151267 _cell_length_c 7.11151267 _cell_angle_alpha 87.16019021 _cell_angle_beta 77.17064046 _cell_angle_gamma 77.17064046 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb8 _chemical_formula_sum 'Ti1 Nb8' _cell_volume 156.86277701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.66652843 -0.00001102 0.66526294 1 Nb Nb2 1 0.33347157 0.00001102 0.33473706 1 Nb Nb3 1 0.33049773 0.66893282 0.66893282 1 Nb Nb4 1 0.66652943 0.66526294 -0.00001102 1 Nb Nb5 1 1.00000000 0.66894295 0.33105705 1 Nb Nb6 1 0.33347057 0.33473706 0.00001102 1 Nb Nb7 1 0.66950227 0.33106718 0.33106718 1 Nb Nb8 1 1.00000000 0.33105705 0.66894295 1 " AlHfOs2,agm001197141,0.3301957380736103,219.33508643489992,182.1395688459665,0.2096791507702075,"# generated using pymatgen data_HfAlOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36920507 _cell_length_b 4.36920507 _cell_length_c 3.17490034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlOs2 _chemical_formula_sum 'Hf1 Al1 Os2' _cell_volume 60.60869801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Al Al1 1 0.50000000 0.50000000 0.50000028 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 " N3SrW,agm003104911,0.2882483285875115,456.5279805340495,303.3596414554881,0.0981974694175406,"# generated using pymatgen data_SrWN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00046988 _cell_length_b 4.00047069 _cell_length_c 4.00046988 _cell_angle_alpha 90.24631881 _cell_angle_beta 90.24629559 _cell_angle_gamma 90.24631881 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrWN3 _chemical_formula_sum 'Sr1 W1 N3' _cell_volume 64.02078983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.85807343 0.85807343 0.85807343 1 W W1 1 0.34693043 0.34693043 0.34693043 1 N N2 1 0.37571477 0.37571490 0.87275383 1 N N3 1 0.37571486 0.87275378 0.37571486 1 N N4 1 0.87275383 0.37571490 0.37571477 1 " TiCr4Mo,agm001186139,0.713605291465873,297.2530762715116,267.71964583506656,10.106099772223446,"# generated using pymatgen data_TiCr4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77441161 _cell_length_b 4.77441161 _cell_length_c 4.77441161 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCr4Mo _chemical_formula_sum 'Ti1 Cr4 Mo1' _cell_volume 76.95637004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 -0.87451430 1.62483810 -0.37516190 1 Cr Cr2 1 -0.37516190 1.12548570 -0.37516190 1 Cr Cr3 1 -0.37516190 1.62483810 -0.87451430 1 Cr Cr4 1 -0.37516190 1.62483810 -0.37516190 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " C3NZr4,agm003264046,0.2841039610957055,598.652383733405,487.0338829794049,0.1345301658311818,"# generated using pymatgen data_Zr4C3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.87492247 _cell_length_b 10.87492236 _cell_length_c 10.87492247 _cell_angle_alpha 17.38946983 _cell_angle_beta 17.38947579 _cell_angle_gamma 17.38946983 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4C3N _chemical_formula_sum 'Zr4 C3 N1' _cell_volume 100.24922508 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87477705 0.87477705 0.87477705 1 Zr Zr1 1 0.12522315 0.12522315 0.12522315 1 Zr Zr2 1 0.37554325 0.37554325 0.37554325 1 Zr Zr3 1 0.62445695 0.62445695 0.62445695 1 C C4 1 0.25163976 0.25163976 0.25163976 1 C C5 1 0.50000010 0.50000010 0.50000010 1 C C6 1 0.74836044 0.74836044 0.74836044 1 N N7 1 0.00000000 0.00000000 0.00000000 1 " AlNb6Rh,agm003768532,0.9800432150382612,213.6701102953263,190.3956943523588,13.613613581675352,"# generated using pymatgen data_Nb6AlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12240098 _cell_length_b 5.12240098 _cell_length_c 5.12240098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlRh _chemical_formula_sum 'Nb6 Al1 Rh1' _cell_volume 134.40663734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24658440 1 Nb Nb1 1 0.75341560 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24658440 0.00000000 1 Nb Nb3 1 0.24658440 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75341560 1 Nb Nb5 1 0.50000000 0.75341560 0.00000000 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " Ti2Pd,agm003160819,0.309245864166151,240.90488503270515,190.67570711575377,0.1243584255453499,"# generated using pymatgen data_Ti2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35973832 _cell_length_b 5.35973832 _cell_length_c 5.35973832 _cell_angle_alpha 48.04324963 _cell_angle_beta 33.45856762 _cell_angle_gamma 33.45856762 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Pd _chemical_formula_sum 'Ti2 Pd1' _cell_volume 46.61014325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33569593 0.33569593 1 Ti Ti1 1 0.00000000 0.66430429 0.66430429 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 " Y2CdIn,agm002192453,0.2264817487448463,155.02020911429602,128.43045984671753,0.001275242282857,"# generated using pymatgen data_Y2CdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23152660 _cell_length_b 5.23152660 _cell_length_c 5.23152660 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CdIn _chemical_formula_sum 'Y2 Cd1 In1' _cell_volume 101.24423803 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Y Y1 1 0.25000000 0.25000000 0.25000000 1 Cd Cd2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " VOs3,agm001281070,0.9102546961535488,213.86765694784955,191.5054489387432,12.04473807466458,"# generated using pymatgen data_VOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65928487 _cell_length_b 4.65928487 _cell_length_c 4.65928487 _cell_angle_alpha 70.27047681 _cell_angle_beta 48.02624224 _cell_angle_gamma 48.02624224 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOs3 _chemical_formula_sum 'V1 Os3' _cell_volume 54.79437168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.25000000 0.75000000 1 Os Os2 1 0.50000000 0.75000000 0.25000000 1 Os Os3 1 0.00000000 0.50000000 0.50000000 1 " AlSc2Zn,agm003186230,0.2295202952801673,255.65073508386635,201.80321047756928,0.0025814707365112,"# generated using pymatgen data_Sc2AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29107265 _cell_length_b 3.29107265 _cell_length_c 6.79322812 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlZn _chemical_formula_sum 'Sc2 Al1 Zn1' _cell_volume 73.57853533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75807349 1 Sc Sc1 1 0.00000000 0.00000000 0.24192651 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " Ti4Tc,agm003298258,0.8008184605156254,242.46640337476623,213.0100159291688,10.447556794559445,"# generated using pymatgen data_Ti4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29133903 _cell_length_b 5.29133903 _cell_length_c 5.29133903 _cell_angle_alpha 146.03783115 _cell_angle_beta 85.10691393 _cell_angle_gamma 85.10691393 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Tc _chemical_formula_sum 'Ti4 Tc1' _cell_volume 79.15404395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63076230 0.28026577 0.08897007 1 Ti Ti1 1 0.19129570 0.08897007 0.71973237 1 Ti Ti2 1 0.80870430 0.91102715 0.28026485 1 Ti Ti3 1 0.36923770 0.71973145 0.91102715 1 Tc Tc4 1 0.00000000 0.49999907 0.49999907 1 " Tc3Ir,agm003189672,0.6422395091179542,254.96535224974085,241.50174218278235,6.915463624513315,"# generated using pymatgen data_Tc3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71639414 _cell_length_b 2.71639319 _cell_length_c 8.74133462 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Ir _chemical_formula_sum 'Tc3 Ir1' _cell_volume 55.85907569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 0.66666672 0.33333345 0.75010264 1 Tc Tc2 1 0.66666672 0.33333345 0.24989739 1 Ir Ir3 1 0.00000000 0.00000000 0.50000003 1 " Ti2RhHf,agm001116646,0.5510843660522803,234.6113039093388,200.67731457255385,3.58038210956852,"# generated using pymatgen data_HfTi2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08929580 _cell_length_b 3.08929580 _cell_length_c 6.92186998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Rh _chemical_formula_sum 'Hf1 Ti2 Rh1' _cell_volume 66.06058634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Ti Ti1 1 0.00000000 0.00000000 0.77951516 1 Ti Ti2 1 0.00000000 0.00000000 0.22048502 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " ScZr7,agm003262071,1.1055133403244042,166.49716396624646,149.23644323491152,12.865306574047151,"# generated using pymatgen data_Zr7Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31419587 _cell_length_b 6.31419587 _cell_length_c 6.31419587 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr7Sc _chemical_formula_sum 'Zr7 Sc1' _cell_volume 178.00784905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1 Zr Zr1 1 0.50000000 0.00000000 1.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.50000000 1 Zr Zr3 1 1.00000000 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.50000000 1 Zr Zr5 1 1.00000000 0.50000000 1.00000000 1 Zr Zr6 1 0.50000000 0.50000000 0.50000000 1 Sc Sc7 1 0.00000000 0.00000000 0.00000000 1 " CrMn4W,subst1110031,0.7041217198283304,299.2761574914983,265.27042819814926,9.6965379395426,"# generated using pymatgen data_Mn4CrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59935990 _cell_length_b 4.59935990 _cell_length_c 4.59935990 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4CrW _chemical_formula_sum 'Mn4 Cr1 W1' _cell_volume 68.79821737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.37455975 0.37455975 0.37455975 1 Mn Mn2 1 0.37455975 0.37455975 0.87632175 1 Mn Mn3 1 0.87632175 0.37455975 0.37455975 1 Mn Mn4 1 0.37455975 0.87632175 0.37455975 1 W W5 1 0.75000000 0.75000000 0.75000000 1 " RhIn,agm001418449,0.2358264281393293,157.58867738399485,123.89390432559874,0.0025804597092161,"# generated using pymatgen data_InRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11976741 _cell_length_b 3.11976741 _cell_length_c 3.34077797 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InRh _chemical_formula_sum 'In1 Rh1' _cell_volume 32.51562051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 " TcRe3,agm003165653,0.837794762846678,205.504880058322,190.8467254835537,10.23552062083668,"# generated using pymatgen data_Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86922733 _cell_length_b 3.86922733 _cell_length_c 3.86922733 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Tc _chemical_formula_sum 'Re3 Tc1' _cell_volume 57.92589326 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Re Re1 1 0.00000000 0.50000000 0.00000000 1 Re Re2 1 0.50000000 0.00000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " ZnPd2Hf,agm002359747,0.2376925607799415,179.16187622691618,156.5425406228631,0.0037313316873974,"# generated using pymatgen data_HfZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77117988 _cell_length_b 4.77117988 _cell_length_c 4.77117988 _cell_angle_alpha 72.96572400 _cell_angle_beta 49.72387881 _cell_angle_gamma 49.72387881 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZnPd2 _chemical_formula_sum 'Hf1 Zn1 Pd2' _cell_volume 61.74562040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 0.49999995 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.50000000 0.75000000 0.25000000 1 Pd Pd3 1 0.50000000 0.25000000 -0.25000000 1 " Nb3Pd,agm003161835,0.6113753151795069,216.7193599510109,182.94512375832247,4.56015997055616,"# generated using pymatgen data_Nb3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77220017 _cell_length_b 2.77220017 _cell_length_c 8.94787723 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 76.28949649 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Pd _chemical_formula_sum 'Nb3 Pd1' _cell_volume 66.80585613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000031 0.50000031 0.76091596 1 Nb Nb1 1 0.00000000 0.00000000 0.50000004 1 Nb Nb2 1 0.50000031 0.50000031 0.23908412 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " Al3Ti,agm002248970,0.1627864715933195,385.851097337154,353.3051553193968,3.1894113677116564e-08,"# generated using pymatgen data_TiAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05323150 _cell_length_b 5.05323150 _cell_length_c 5.05323150 _cell_angle_alpha 64.53399795 _cell_angle_beta 44.35780687 _cell_angle_gamma 44.35780687 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl3 _chemical_formula_sum 'Ti1 Al3' _cell_volume 62.19427909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000022 0.50000022 1 Al Al1 1 0.50000000 0.25000009 -0.24999991 1 Al Al2 1 -0.50000000 0.75000009 0.25000009 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " CV2Rh,agm005117890,0.4300573376180064,371.9225874633614,265.1409467694009,1.6733215948341509,"# generated using pymatgen data_V2RhC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59863871 _cell_length_b 6.59863936 _cell_length_c 6.59863871 _cell_angle_alpha 24.87821987 _cell_angle_beta 24.87823168 _cell_angle_gamma 24.87821987 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RhC _chemical_formula_sum 'V2 Rh1 C1' _cell_volume 44.72867296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94106211 0.94105832 0.94106211 1 V V1 1 0.72510764 0.72510473 0.72510764 1 Rh Rh2 1 0.50074524 0.50074322 0.50074524 1 C C3 1 0.33305884 0.33305750 0.33305884 1 " AlSiCoRu,agm001304908,0.1628827740781646,324.79272912206966,259.87586181904044,2.4359520979976863e-08,"# generated using pymatgen data_AlCoSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04605567 _cell_length_b 4.04605567 _cell_length_c 4.04605567 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCoSiRu _chemical_formula_sum 'Al1 Co1 Si1 Ru1' _cell_volume 46.83608272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " La4Os6W2,subst193766,1.223587763772656,122.16858722398192,97.95207954226106,9.819193349111389,"# generated using pymatgen data_La2Os3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69238250 _cell_length_b 5.69238250 _cell_length_c 8.16331507 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Os3W _chemical_formula_sum 'La4 Os6 W2' _cell_volume 229.07903271 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43497435 1 La La1 1 0.66666600 0.33333300 0.93497435 1 La La2 1 0.66666700 0.33333400 0.56502565 1 La La3 1 0.33333300 0.66666700 0.06502565 1 Os Os4 1 0.66144762 0.83072381 0.75000000 1 Os Os5 1 0.33855138 0.16927619 0.25000000 1 Os Os6 1 0.83072481 0.16927619 0.25000000 1 Os Os7 1 0.16927619 0.33855238 0.75000000 1 Os Os8 1 0.16927719 0.83072381 0.75000000 1 Os Os9 1 0.83072381 0.66144762 0.25000000 1 W W10 1 1.00000000 1.00000000 0.50000000 1 W W11 1 1.00000000 1.00000000 1.00000000 1 " RuOsPt2,agm003183774,0.431788828324921,229.14745381308092,207.21696206037805,1.3312982726169045,"# generated using pymatgen data_OsRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.09512911 _cell_length_b 9.09512942 _cell_length_c 9.09512911 _cell_angle_alpha 17.17645501 _cell_angle_beta 17.17643579 _cell_angle_gamma 17.17645501 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRuPt2 _chemical_formula_sum 'Os1 Ru1 Pt2' _cell_volume 57.24918031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.24658185 0.24658185 0.24658185 1 Ru Ru1 1 0.50333878 0.50333878 0.50333878 1 Pt Pt2 1 0.99770963 0.99770963 0.99770963 1 Pt Pt3 1 0.75236995 0.75236995 0.75236995 1 " Al4YNb2,agm002327504,0.3622009582774086,283.96384152129883,240.77253371111232,0.5519424788930802,"# generated using pymatgen data_Y(NbAl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55274623 _cell_length_b 5.55274623 _cell_length_c 5.55274623 _cell_angle_alpha 121.74725458 _cell_angle_beta 76.29556128 _cell_angle_gamma 76.29556128 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(NbAl2)2 _chemical_formula_sum 'Y1 Nb2 Al4' _cell_volume 127.18096543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.24999987 -0.25000013 1 Nb Nb2 1 -0.50000000 0.74999987 0.24999987 1 Al Al3 1 -0.38863380 0.69431652 0.69431652 1 Al Al4 1 0.38863380 0.30568272 0.30568272 1 Al Al5 1 0.00000000 0.69431652 0.30568272 1 Al Al6 1 0.00000000 0.30568310 -0.30568310 1 " Al2TcPd,agm002133740,0.1615848708815727,331.78369778115695,281.84303140103555,1.5786712774171413e-08,"# generated using pymatgen data_Al2TcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26140837 _cell_length_b 4.26140837 _cell_length_c 4.26140837 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TcPd _chemical_formula_sum 'Al2 Tc1 Pd1' _cell_volume 54.71979566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Al Al1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 -0.50000000 1.50000000 -0.50000000 1 " HCr2MnOs,subst1116893,0.8587853642039996,312.96530135946614,246.07698247490245,13.965760884133084,"# generated using pymatgen data_MnCr2HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67397165 _cell_length_b 3.67397165 _cell_length_c 3.62379989 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr2HOs _chemical_formula_sum 'Mn1 Cr2 Os1 H1' _cell_volume 48.91429612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Cr Cr1 1 0.50000000 0.00000000 0.00000000 1 Mn Mn2 1 0.00000000 0.00000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MgVRu2,agm001121689,0.4725978216859753,242.729132735895,213.72182586447263,2.097379065698785,"# generated using pymatgen data_MgVRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97936082 _cell_length_b 2.97936082 _cell_length_c 6.27307400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVRu2 _chemical_formula_sum 'Mg1 V1 Ru2' _cell_volume 55.68351146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.77379666 1 Ru Ru3 1 0.00000000 0.00000000 0.22620344 1 " CrNbOs2,subst1765713,1.5060932210546076,177.677033657113,38.82748875356379,5.0541653759029765,"# generated using pymatgen data_NbCrOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76285719 _cell_length_b 2.76285719 _cell_length_c 7.44519757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCrOs2 _chemical_formula_sum 'Nb1 Cr1 Os2' _cell_volume 56.83202100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Os Os2 1 0.00000000 0.00000000 0.78264805 1 Os Os3 1 0.00000000 0.00000000 0.21735195 1 " BeRh2Re,agm003191649,0.4051468691415525,246.6510473321872,208.54064277757263,0.956075485630786,"# generated using pymatgen data_BeReRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72263367 _cell_length_b 2.72263367 _cell_length_c 6.57025413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeReRh2 _chemical_formula_sum 'Be1 Re1 Rh2' _cell_volume 48.70354686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Re Re1 1 0.50000000 0.50000000 0.50000004 1 Rh Rh2 1 0.00000000 0.00000000 0.78270718 1 Rh Rh3 1 0.00000000 0.00000000 0.21729294 1 " N4Zr3Hf,agm003558452,0.7372882808453423,466.59563666393416,356.43321059001767,14.621301185550436,"# generated using pymatgen data_HfZr3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54092889 _cell_length_b 4.54092889 _cell_length_c 4.54092889 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr3N4 _chemical_formula_sum 'Hf1 Zr3 N4' _cell_volume 93.63411365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.50000000 0.50000000 1 Zr Zr2 1 0.50000000 0.00000000 0.50000000 1 Zr Zr3 1 0.50000000 0.50000000 0.00000000 1 N N4 1 0.50000000 0.00000000 0.00000000 1 N N5 1 0.00000000 0.50000000 0.00000000 1 N N6 1 0.00000000 0.00000000 0.50000000 1 N N7 1 0.50000000 0.50000000 0.50000000 1 " Li2AlSn,agm001210871,0.4257679383472011,273.3041545059744,211.0424454212916,1.2645780901524477,"# generated using pymatgen data_Li2AlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08214919 _cell_length_b 4.08214919 _cell_length_c 4.28079881 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AlSn _chemical_formula_sum 'Li2 Al1 Sn1' _cell_volume 71.33498305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.50000000 0.49999981 1 Sn Sn3 1 0.00000000 0.00000000 0.49999981 1 " HNbRh,agm002080821,0.4204326704429856,436.2179659573641,237.3975130607822,1.3339706639112072,"# generated using pymatgen data_NbHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88644100 _cell_length_b 2.88644100 _cell_length_c 3.92060375 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbHRh _chemical_formula_sum 'Nb1 H1 Rh1' _cell_volume 32.66467350 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.50000015 1 " Al5Cu2Zr,agm002134233,0.2848823895666371,302.098136784314,242.73436739259597,0.069110266245187,"# generated using pymatgen data_ZrAl5Cu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73610261 _cell_length_b 7.73610261 _cell_length_c 7.73610261 _cell_angle_alpha 43.76466184 _cell_angle_beta 30.56041742 _cell_angle_gamma 30.56041742 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Cu2 _chemical_formula_sum 'Zr1 Al5 Cu2' _cell_volume 119.35604231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000006 0.50000006 1 Al Al2 1 0.50000000 0.14377272 -0.35622728 1 Al Al3 1 -0.50000000 0.64377272 0.14377272 1 Al Al4 1 -0.50000000 0.85622734 0.35622734 1 Al Al5 1 0.50000000 0.35622734 -0.14377266 1 Cu Cu6 1 0.00000000 0.24362745 0.24362745 1 Cu Cu7 1 0.00000000 0.75637266 0.75637266 1 " Be2Tc,agm003203196,0.5079587802235053,383.10393926717626,296.40463926179007,3.925121355782976,"# generated using pymatgen data_Be2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32863479 _cell_length_b 4.32863479 _cell_length_c 4.32863479 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Tc _chemical_formula_sum 'Be4 Tc2' _cell_volume 57.35058316 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.12500000 0.87500000 -0.12500000 1 Be Be1 1 -0.12500000 0.87500000 -0.62500000 1 Be Be2 1 -0.62500000 0.87500000 -0.12500000 1 Be Be3 1 -0.12500000 0.37500000 -0.12500000 1 Tc Tc4 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc5 1 -0.75000000 2.25000000 -0.75000000 1 " V2TcOs,agm001154796,0.576179783933333,290.5079504226041,262.8506415549124,5.437322211355185,"# generated using pymatgen data_V2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98595331 _cell_length_b 2.98595331 _cell_length_c 5.97812038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcOs _chemical_formula_sum 'V2 Tc1 Os1' _cell_volume 53.30042610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75598090 1 V V1 1 0.00000000 0.00000000 0.24401920 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000005 1 " CaTiRh,agm001004614,0.4209897762338092,194.59623529486817,136.02113731374197,0.7690778663194721,"# generated using pymatgen data_CaTiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26948215 _cell_length_b 4.26948215 _cell_length_c 7.10611755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiRh _chemical_formula_sum 'Ca2 Ti2 Rh2' _cell_volume 129.53370641 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85360905 1 Ca Ca1 1 0.50000000 0.00000000 0.14639071 1 Ti Ti2 1 0.50000000 0.50000000 0.49999988 1 Ti Ti3 1 0.00000000 0.00000000 0.49999988 1 Rh Rh4 1 0.00000000 0.50000000 0.31842582 1 Rh Rh5 1 0.50000000 0.00000000 0.68157394 1 " Zr2NbSn,agm001233459,0.4730542340247787,194.9235066944591,175.29578094386903,1.7268958070712868,"# generated using pymatgen data_Zr2NbSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63326926 _cell_length_b 4.63326926 _cell_length_c 3.78145660 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbSn _chemical_formula_sum 'Zr2 Nb1 Sn1' _cell_volume 81.17722475 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.50000000 1 " TaOs3,agm003261942,0.6772829459335314,191.07567365271476,181.51357975947028,5.995978877022041,"# generated using pymatgen data_TaOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29979770 _cell_length_b 8.29979770 _cell_length_c 8.29979770 _cell_angle_alpha 38.58991187 _cell_angle_beta 27.02414189 _cell_angle_gamma 27.02414189 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs3 _chemical_formula_sum 'Ta2 Os6' _cell_volume 117.83890072 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37863832 0.37863832 1 Ta Ta1 1 0.00000000 0.62136193 0.62136193 1 Os Os2 1 -0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 -0.50000000 1 Os Os4 1 -0.50000000 0.75000007 0.25000007 1 Os Os5 1 0.50000000 0.25000007 -0.24999993 1 Os Os6 1 0.00000000 0.12706481 0.12706481 1 Os Os7 1 0.00000000 0.87293544 0.87293544 1 " Sc2Fe,agm001907154,0.1524686537008527,268.71505041729654,215.5004620967237,1.4283431958993452e-10,"# generated using pymatgen data_Sc2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14548170 _cell_length_b 6.14548170 _cell_length_c 6.14548170 _cell_angle_alpha 41.42426674 _cell_angle_beta 28.96502843 _cell_angle_gamma 28.96502843 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Fe _chemical_formula_sum 'Sc2 Fe1' _cell_volume 54.31058445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12857514 0.12857514 1 Sc Sc1 1 0.00000000 0.87142510 0.87142510 1 Fe Fe2 1 0.00000000 0.50000013 0.50000013 1 " Ru3Rh,agm002181074,0.4326654389073283,283.7184110834147,270.9390159387841,1.7569279271928702,"# generated using pymatgen data_Ru3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39209562 _cell_length_b 5.39209373 _cell_length_c 4.25003898 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru3Rh _chemical_formula_sum 'Ru6 Rh2' _cell_volume 107.01348609 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83360869 0.16639139 0.24999987 1 Ru Ru1 1 0.83360879 0.66721757 0.24999987 1 Ru Ru2 1 0.33278269 0.16639139 0.24999987 1 Ru Ru3 1 0.16639154 0.83360908 0.74999975 1 Ru Ru4 1 0.16639144 0.33278289 0.74999975 1 Ru Ru5 1 0.66721754 0.83360908 0.74999975 1 Rh Rh6 1 0.66666672 0.33333345 0.74999975 1 Rh Rh7 1 0.33333351 0.66666701 0.24999987 1 " AlTiV2,subst1307021,0.7252748732664351,252.3675520607016,204.94326666220232,8.073476416268198,"# generated using pymatgen data_TiAlV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21147225 _cell_length_b 3.68520073 _cell_length_c 3.68520073 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlV2 _chemical_formula_sum 'Ti1 Al1 V2' _cell_volume 57.19475983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Al Al1 1 0.50000000 0.50000000 0.50000000 1 V V2 1 0.00000000 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.00000000 1 " MgSc2Zn,agm003182910,0.3043240160010204,222.47463951737615,183.56230939211423,0.1029180822244762,"# generated using pymatgen data_MgSc2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75186052 _cell_length_b 4.75186052 _cell_length_c 3.53887209 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Zn _chemical_formula_sum 'Mg1 Sc2 Zn1' _cell_volume 79.90836296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.49999987 1 " Be2PdAu,agm001198669,0.5481442489701791,289.73842211240105,168.1010132220196,2.9559600974979445,"# generated using pymatgen data_Be2PdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08705678 _cell_length_b 4.08705678 _cell_length_c 2.81455165 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdAu _chemical_formula_sum 'Be2 Pd1 Au1' _cell_volume 47.01436388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Be Be1 1 0.50000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.50000000 0.49999985 1 Au Au3 1 0.00000000 0.00000000 0.49999985 1 " ZnTc2,agm001851554,0.3698069685956002,251.41791788434503,205.2850881346524,0.5410288058492491,"# generated using pymatgen data_ZnTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94893741 _cell_length_b 4.94893741 _cell_length_c 4.94893741 _cell_angle_alpha 51.59550717 _cell_angle_beta 35.84495386 _cell_angle_gamma 35.84495386 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTc2 _chemical_formula_sum 'Zn1 Tc2' _cell_volume 41.33708112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.67365109 0.67365109 1 Tc Tc2 1 0.00000000 0.32634888 0.32634888 1 " AlCr2,agm001851853,0.4046052821130039,358.92120205761904,325.7544931051822,1.481017754970396,"# generated using pymatgen data_AlCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75779330 _cell_length_b 4.75779330 _cell_length_c 4.75779330 _cell_angle_alpha 51.48266515 _cell_angle_beta 35.76944106 _cell_angle_gamma 35.76944106 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr2 _chemical_formula_sum 'Al1 Cr2' _cell_volume 36.59783213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.00000000 0.68463136 0.68463136 1 Cr Cr2 1 0.00000000 0.31536858 0.31536858 1 " V6CoOs,agm003769252,0.4273194209335114,324.22361504434576,301.2539616363636,1.8350572020106988,"# generated using pymatgen data_V6CoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66806530 _cell_length_b 4.66806530 _cell_length_c 4.66806530 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6CoOs _chemical_formula_sum 'V6 Co1 Os1' _cell_volume 101.72103470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24671960 0.50000000 0.00000000 1 V V1 1 0.50000000 0.00000000 0.75328040 1 V V2 1 0.00000000 0.75328040 0.50000000 1 V V3 1 0.50000000 0.00000000 0.24671960 1 V V4 1 0.75328040 0.50000000 0.00000000 1 V V5 1 0.00000000 0.24671960 0.50000000 1 Co Co6 1 0.00000000 0.00000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " ScNbW4,agm001184471,0.2233677168848763,231.55997966018,213.10871827822464,0.0016096803586101,"# generated using pymatgen data_ScNbW4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29408132 _cell_length_b 5.29408132 _cell_length_c 5.29408132 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbW4 _chemical_formula_sum 'Sc1 Nb1 W4' _cell_volume 104.91964825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Nb Nb1 1 -0.75000000 2.25000000 -0.75000000 1 W W2 1 -0.87502100 1.62500700 -0.37499300 1 W W3 1 -0.37499300 1.12497900 -0.37499300 1 W W4 1 -0.37499300 1.62500700 -0.87502100 1 W W5 1 -0.37499300 1.62500700 -0.37499300 1 " AlZn,agm003190364,0.4370862073839739,263.58349670427845,175.6385402554722,1.202656706926435,"# generated using pymatgen data_AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.82692039 _cell_length_b 8.82692092 _cell_length_c 8.82692039 _cell_angle_alpha 18.56278886 _cell_angle_beta 18.56275677 _cell_angle_gamma 18.56278886 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn _chemical_formula_sum 'Al2 Zn2' _cell_volume 60.88801715 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12387425 0.12387425 0.12387425 1 Al Al1 1 0.87612626 0.87612626 0.87612626 1 Zn Zn2 1 0.62655179 0.62655179 0.62655179 1 Zn Zn3 1 0.37344872 0.37344872 0.37344872 1 " ZrRhHfOs,agm001402267,0.5235888233021778,173.38189911006305,158.01346224202902,2.342473385150118,"# generated using pymatgen data_HfZrOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58244096 _cell_length_b 4.58244096 _cell_length_c 4.58244096 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrOsRh _chemical_formula_sum 'Hf1 Zr1 Os1 Rh1' _cell_volume 68.04177558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zr Zr1 1 -0.25000000 0.75000000 -0.25000000 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " V3Mo2Rh,agm003439327,0.6075094715806055,250.06892381799256,211.17248610500596,5.164396232474604,"# generated using pymatgen data_V3Mo2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02904580 _cell_length_b 3.02904580 _cell_length_c 9.04043859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Mo2Rh _chemical_formula_sum 'V3 Mo2 Rh1' _cell_volume 82.94709471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67243943 1 V V2 1 0.00000000 0.00000000 0.32756067 1 Mo Mo3 1 0.50000000 0.50000000 0.83022426 1 Mo Mo4 1 0.50000000 0.50000000 0.16977584 1 Rh Rh5 1 0.50000000 0.50000000 0.50000003 1 " Hf4Mn2Nb6,subst484502,0.5626334006936181,210.93546547465533,178.88117330326614,3.4260274886847486,"# generated using pymatgen data_Hf2MnNb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52395189 _cell_length_b 5.52395189 _cell_length_c 8.12001584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MnNb3 _chemical_formula_sum 'Hf4 Mn2 Nb6' _cell_volume 214.57903269 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43825603 1 Hf Hf1 1 0.66666700 0.33333300 0.56174296 1 Hf Hf2 1 0.66666700 0.33333300 0.93825703 1 Hf Hf3 1 0.33333300 0.66666700 0.06174396 1 Mn Mn4 1 1.00000000 0.00000000 0.50000000 1 Mn Mn5 1 1.00000000 0.00000000 0.00000000 1 Nb Nb6 1 0.83406406 0.16593494 0.25000000 1 Nb Nb7 1 0.83406406 0.66812911 0.25000000 1 Nb Nb8 1 0.33187089 0.16593594 0.25000000 1 Nb Nb9 1 0.16593594 0.83406406 0.75000000 1 Nb Nb10 1 0.16593594 0.33187089 0.75000000 1 Nb Nb11 1 0.66812911 0.83406406 0.75000000 1 " TiNbTaRe,agm001294074,0.5418200124322012,248.03347506687743,218.72572748471063,3.674954155693792,"# generated using pymatgen data_TaTiNbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50549211 _cell_length_b 4.50549211 _cell_length_c 4.50549211 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNbRe _chemical_formula_sum 'Ta1 Ti1 Nb1 Re1' _cell_volume 64.67131649 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Nb Nb2 1 -0.50000000 1.50000000 -0.50000000 1 Re Re3 1 -0.25000000 0.75000000 -0.25000000 1 " LiNiPt2,agm003182259,0.2665967998711046,220.0160206326055,182.17067649310084,0.0235943369916668,"# generated using pymatgen data_LiNiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81599581 _cell_length_b 3.81599581 _cell_length_c 3.48160009 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiPt2 _chemical_formula_sum 'Li1 Ni1 Pt2' _cell_volume 50.69844775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Ni Ni1 1 0.00000000 0.00000000 0.49999989 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " OScYLa2,agm001640040,0.43270280333044,174.57116443804262,136.741572584779,0.8894607208980567,"# generated using pymatgen data_La2YScO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15746902 _cell_length_b 5.15746902 _cell_length_c 4.58679508 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2YScO _chemical_formula_sum 'La2 Y1 Sc1 O1' _cell_volume 122.00639484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 La La1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.00000000 0.00000000 0.49999989 1 Sc Sc3 1 0.50000000 0.50000000 0.49999989 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " TcRu2Ir,agm003944083,0.7622656726892548,237.0183781146068,227.09570061816356,9.96601750533269,"# generated using pymatgen data_TcIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80060363 _cell_length_b 3.80060363 _cell_length_c 3.78687585 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcIrRu2 _chemical_formula_sum 'Tc1 Ir1 Ru2' _cell_volume 54.69986119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ir Ir1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " H2Sc2Zn,agm002923853,0.2242010504035118,618.7805891469196,309.3639123338112,0.0025200124566481,"# generated using pymatgen data_Sc2ZnH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99544514 _cell_length_b 5.99544514 _cell_length_c 5.99544514 _cell_angle_alpha 46.70622589 _cell_angle_beta 32.55560190 _cell_angle_gamma 32.55560190 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnH2 _chemical_formula_sum 'Sc2 Zn1 H2' _cell_volume 62.17769572 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64940829 0.64940829 1 Sc Sc1 1 0.00000000 0.35059147 0.35059147 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 -0.50000000 0.74999994 0.24999994 1 H H4 1 0.50000000 0.24999994 -0.25000006 1 " Nb8Sb4,subst1896020,0.6874837183259208,208.19821158728396,181.28748646884452,6.244144279384185,"# generated using pymatgen data_Nb2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53161924 _cell_length_b 6.97547946 _cell_length_c 9.19647577 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Sb _chemical_formula_sum 'Nb8 Sb4' _cell_volume 226.55276619 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32026861 0.09152231 1 Sb Sb1 1 0.25000000 0.17975030 0.59152231 1 Sb Sb2 1 0.75000000 0.82026861 0.40847769 1 Sb Sb3 1 0.25000000 0.67975030 0.90847769 1 Nb Nb4 1 0.25000000 0.60720939 0.59357476 1 Nb Nb5 1 0.75000000 0.39280962 0.40642526 1 Nb Nb6 1 0.25000000 0.10720939 0.90642524 1 Nb Nb7 1 0.75000000 0.89280962 0.09357474 1 Nb Nb8 1 0.25000000 0.10552123 0.27248562 1 Nb Nb9 1 0.75000000 0.39449784 0.77248562 1 Nb Nb10 1 0.25000000 0.60552123 0.22751438 1 Nb Nb11 1 0.75000000 0.89449784 0.72751438 1 " PCoRh,agm003159346,0.1722982710169861,325.5314970261802,256.3660809050984,5.472594606389238e-07,"# generated using pymatgen data_CoPRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75484336 _cell_length_b 3.75484336 _cell_length_c 3.75484336 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoPRh _chemical_formula_sum 'Co1 P1 Rh1' _cell_volume 37.43350353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 P P1 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " NbPt3,agm002166864,0.2988270861693133,197.4442265459251,181.2887895510791,0.0850312042212959,"# generated using pymatgen data_NbPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87201914 _cell_length_b 4.87201914 _cell_length_c 4.87201914 _cell_angle_alpha 69.25399671 _cell_angle_beta 47.38155503 _cell_angle_gamma 47.38155503 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPt3 _chemical_formula_sum 'Nb1 Pt3' _cell_volume 61.45230659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.25000015 0.75000015 1 Pt Pt2 1 0.00000000 0.50000010 0.50000010 1 Pt Pt3 1 0.50000000 0.75000015 0.25000015 1 " SiScNi2,agm002242485,0.243994973603705,313.46348895219927,275.6938586920738,0.0100982699334093,"# generated using pymatgen data_ScSiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89914595 _cell_length_b 3.89914459 _cell_length_c 8.13752539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiNi2 _chemical_formula_sum 'Sc2 Si2 Ni4' _cell_volume 107.14249843 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.24999995 1 Sc Sc1 1 0.66666672 0.33333345 0.74999986 1 Si Si2 1 0.00000000 0.00000000 0.49999990 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.33333351 0.66666701 0.57735867 1 Ni Ni5 1 0.66666672 0.33333345 0.42264114 1 Ni Ni6 1 0.66666672 0.33333345 0.07735877 1 Ni Ni7 1 0.33333351 0.66666701 0.92264104 1 " NTiTa,agm001259679,0.2282104924530067,434.99131669347537,295.14315144935955,0.0033914206093047,"# generated using pymatgen data_TaTiN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01450718 _cell_length_b 3.01450613 _cell_length_c 4.79485402 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiN _chemical_formula_sum 'Ta1 Ti1 N1' _cell_volume 37.73448823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.25675330 1 Ti Ti1 1 0.66666672 0.33333345 0.75248552 1 N N2 1 0.00000000 0.00000000 0.99076143 1 " ZrRh3,agm002360857,0.3673033743445819,230.22272707024044,219.15535976905656,0.551343188737369,"# generated using pymatgen data_ZrRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90704762 _cell_length_b 3.90704762 _cell_length_c 3.90704762 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRh3 _chemical_formula_sum 'Zr1 Rh3' _cell_volume 59.64116454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.50000000 0.50000000 1 Rh Rh2 1 0.50000000 0.00000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " TiNiPt2,agm002322088,0.2203061997638799,234.45354412386035,202.9456555911148,0.0011552545036927,"# generated using pymatgen data_TiNiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61983778 _cell_length_b 4.61983778 _cell_length_c 4.61983778 _cell_angle_alpha 71.83722159 _cell_angle_beta 49.01519485 _cell_angle_gamma 49.01519485 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNiPt2 _chemical_formula_sum 'Ti1 Ni1 Pt2' _cell_volume 54.96066315 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 0.49999980 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.50000000 0.74999990 0.24999990 1 Pt Pt3 1 0.50000000 0.24999990 -0.25000010 1 " VNi6Sn,agm003774541,0.1690624843626111,276.8310475755314,248.7216183656165,2.0164809985593518e-07,"# generated using pymatgen data_VNi6Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60189282 _cell_length_b 3.60189282 _cell_length_c 7.16226303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNi6Sn _chemical_formula_sum 'V1 Ni6 Sn1' _cell_volume 92.92056419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ni Ni1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 Ni Ni3 1 0.50000000 0.00000000 0.26844306 1 Ni Ni4 1 0.50000000 0.00000000 0.73155694 1 Ni Ni5 1 0.00000000 0.50000000 0.26844306 1 Ni Ni6 1 0.00000000 0.50000000 0.73155694 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " HCrIrMn2,subst1101799,0.8061734588651676,327.55161357006807,266.65715695260093,13.304847728368788,"# generated using pymatgen data_Mn2CrHIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62323711 _cell_length_b 3.62323711 _cell_length_c 3.65153700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CrHIr _chemical_formula_sum 'Mn2 Cr1 Ir1 H1' _cell_volume 47.93681976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.50000000 0.50000000 0.50000000 1 Mn Mn2 1 0.00000000 0.50000000 0.00000000 1 Mn Mn3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " YRu2Lu,agm001231425,0.3772674724079184,172.77761323735055,160.22019270049742,0.479739390481933,"# generated using pymatgen data_YLuRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70077481 _cell_length_b 4.70077481 _cell_length_c 3.31481246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLuRu2 _chemical_formula_sum 'Y1 Lu1 Ru2' _cell_volume 73.24835170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Lu Lu1 1 0.50000000 0.50000000 0.49999972 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " NSc2Tl,agm002292042,0.291989208280735,352.30982819716013,221.69920029347136,0.0822699198611628,"# generated using pymatgen data_Sc2TlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25801601 _cell_length_b 3.25801487 _cell_length_c 14.66614152 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlN _chemical_formula_sum 'Sc4 Tl2 N2' _cell_volume 134.81950527 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.58079164 1 Sc Sc1 1 0.66666672 0.33333345 0.41920829 1 Sc Sc2 1 0.66666672 0.33333345 0.08079169 1 Sc Sc3 1 0.33333351 0.66666701 0.91920825 1 Tl Tl4 1 0.33333351 0.66666701 0.24999998 1 Tl Tl5 1 0.66666672 0.33333345 0.74999996 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.49999996 1 " Mo4Nb2Os4Ru2,subst108559,1.8434954788142883,134.59121378599212,66.76273568284202,11.027139488391525,"# generated using pymatgen data_NbMo2Os2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80388337 _cell_length_b 4.75012163 _cell_length_c 13.43752006 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2Os2Ru _chemical_formula_sum 'Nb2 Mo4 Os4 Ru2' _cell_volume 178.97146799 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99999900 0.96689160 0.75000000 1 Nb Nb1 1 0.99999900 0.03310840 0.25000000 1 Mo Mo2 1 0.00000000 0.34566393 0.91794774 1 Mo Mo3 1 0.00000000 0.65433607 0.41794774 1 Mo Mo4 1 1.00000000 0.65433607 0.08205226 1 Mo Mo5 1 0.00000000 0.34566393 0.58205226 1 Os Os6 1 0.50000000 0.83150291 0.92090491 1 Os Os7 1 0.50000000 0.83150291 0.57909509 1 Os Os8 1 0.50000000 0.16849709 0.07909509 1 Os Os9 1 0.50000000 0.16849709 0.42090491 1 Ru Ru10 1 0.50000100 0.47030195 0.75000000 1 Ru Ru11 1 0.50000100 0.52969805 0.25000000 1 " LiRh2Hf,agm001142171,0.1667832579909151,245.8136760968229,190.0366439884895,7.321845401488186e-08,"# generated using pymatgen data_LiHfRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14889226 _cell_length_b 3.14889226 _cell_length_c 5.87793012 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfRh2 _chemical_formula_sum 'Li1 Hf1 Rh2' _cell_volume 58.28274826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76265593 1 Rh Rh3 1 0.00000000 0.00000000 0.23734407 1 " NCaNi,agm002102656,0.1085813643823884,485.7150974566547,326.7503657210779,4.819838424832052e-269,"# generated using pymatgen data_CaNiN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52968501 _cell_length_b 3.52968501 _cell_length_c 3.49235859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNiN _chemical_formula_sum 'Ca1 Ni1 N1' _cell_volume 43.51016496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ni Ni1 1 0.50000000 0.50000000 0.00000000 1 N N2 1 0.50000000 0.50000000 0.49999990 1 " ZnTcPt6,agm003774366,0.350827654724851,187.4326969900848,164.73246120081282,0.3016909708271177,"# generated using pymatgen data_ZnTcPt6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88220434 _cell_length_b 3.88220434 _cell_length_c 7.76714952 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTcPt6 _chemical_formula_sum 'Zn1 Tc1 Pt6' _cell_volume 117.06267589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.49999990 1 Pt Pt2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.49999990 1 Pt Pt4 1 0.50000000 0.00000000 0.25425405 1 Pt Pt5 1 0.50000000 0.00000000 0.74574580 1 Pt Pt6 1 0.00000000 0.50000000 0.25425405 1 Pt Pt7 1 0.00000000 0.50000000 0.74574580 1 " O4KBaOs,agm005051068,0.259109056951316,463.8174198254975,280.6377372185398,0.0249518799559069,"# generated using pymatgen data_KBaOsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22815442 _cell_length_b 7.22815442 _cell_length_c 7.22815442 _cell_angle_alpha 44.41794350 _cell_angle_beta 31.00450920 _cell_angle_gamma 31.00450920 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBaOsO4 _chemical_formula_sum 'K1 Ba1 Os1 O4' _cell_volume 99.90464245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.64951029 0.64951029 1 Ba Ba1 1 0.00000000 0.34402190 0.34402190 1 Os Os2 1 0.00000000 0.00441745 0.00441745 1 O O3 1 0.50000000 0.50020032 0.00020032 1 O O4 1 0.50000000 0.00020032 0.50020032 1 O O5 1 0.00000000 0.85219797 0.85219797 1 O O6 1 0.00000000 0.14941707 0.14941707 1 " Ti3ZrTc2,agm003436025,0.650390662307529,245.7145850461999,219.32192101212308,6.517073372127312,"# generated using pymatgen data_ZrTi3Tc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10966700 _cell_length_b 3.10966700 _cell_length_c 9.97945005 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi3Tc2 _chemical_formula_sum 'Zr1 Ti3 Tc2' _cell_volume 96.50157001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.70469632 1 Ti Ti3 1 0.00000000 0.00000000 0.29530368 1 Tc Tc4 1 0.50000000 0.50000000 0.84371333 1 Tc Tc5 1 0.50000000 0.50000000 0.15628667 1 " AlCr4Re,subst1176666,0.8132384498901677,309.8001993774483,254.57343072024452,12.93023036775314,"# generated using pymatgen data_AlCr4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70294035 _cell_length_b 4.70294035 _cell_length_c 4.70294035 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr4Re _chemical_formula_sum 'Al1 Cr4 Re1' _cell_volume 73.55181829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.12312093 0.62562669 0.62562669 1 Cr Cr2 1 0.62562669 0.62562669 0.62562669 1 Cr Cr3 1 0.62562669 0.12312093 0.62562669 1 Cr Cr4 1 0.62562669 0.62562669 0.12312093 1 Re Re5 1 0.25000000 0.25000000 0.25000000 1 " VNbMoW,agm001391108,0.3211931326399658,285.2180720324876,247.284373072222,0.22595387250134,"# generated using pymatgen data_NbVMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42080174 _cell_length_b 4.42080174 _cell_length_c 4.42080174 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVMoW _chemical_formula_sum 'Nb1 V1 Mo1 W1' _cell_volume 61.09253099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 V V1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " BNi3In,agm002361356,0.6608142841959682,198.86093141673035,128.26002703132352,4.005409488600605,"# generated using pymatgen data_InNi3B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86346988 _cell_length_b 3.86346988 _cell_length_c 3.86346988 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InNi3B _chemical_formula_sum 'In1 Ni3 B1' _cell_volume 57.66769496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.50000000 0.50000000 1 Ni Ni2 1 0.50000000 0.00000000 0.50000000 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 B B4 1 0.50000000 0.50000000 0.50000000 1 " BeSc3Ni2,agm003437809,0.3537550024159845,298.23114460502376,225.14744790523488,0.4381722701775691,"# generated using pymatgen data_Sc3BeNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15680769 _cell_length_b 3.15680769 _cell_length_c 9.25079766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3BeNi2 _chemical_formula_sum 'Sc3 Be1 Ni2' _cell_volume 92.18822113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 0.66757586 1 Sc Sc2 1 0.00000000 0.00000000 0.33242403 1 Be Be3 1 0.50000000 0.50000000 0.49999993 1 Ni Ni4 1 0.50000000 0.50000000 0.83273385 1 Ni Ni5 1 0.50000000 0.50000000 0.16726604 1 " CV2Ir,agm005117759,0.3591197024089205,388.67268612728174,261.99436098351595,0.5670723085292309,"# generated using pymatgen data_V2IrC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70608062 _cell_length_b 6.70608119 _cell_length_c 6.70608062 _cell_angle_alpha 24.28466097 _cell_angle_beta 24.28467719 _cell_angle_gamma 24.28466097 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2IrC _chemical_formula_sum 'V2 Ir1 C1' _cell_volume 44.83750912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.05839444 0.05839420 0.05839444 1 V V1 1 0.27559804 0.27559691 0.27559804 1 Ir Ir2 1 0.49909455 0.49909250 0.49909455 1 C C3 1 0.66689867 0.66689592 0.66689867 1 " Mo2WRe,agm003185889,0.7170608280341938,234.13338495030263,214.5352745887497,8.187897180411612,"# generated using pymatgen data_ReMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12157561 _cell_length_b 3.12157561 _cell_length_c 6.26464950 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2W _chemical_formula_sum 'Re1 Mo2 W1' _cell_volume 61.04421231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50438196 1 Mo Mo1 1 0.00000000 0.00000000 0.00306978 1 Mo Mo2 1 0.50000000 0.50000000 0.24439836 1 W W3 1 0.50000000 0.50000000 0.74815014 1 " TiMoWRe,agm001293985,0.2409381544606692,289.4564715209392,257.04327497759056,0.0076822245623181,"# generated using pymatgen data_TiReMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40460515 _cell_length_b 4.40460515 _cell_length_c 4.40460515 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReMoW _chemical_formula_sum 'Ti1 Re1 Mo1 W1' _cell_volume 60.42350994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Re Re1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " AlZr2Au,agm003162765,0.5263083940438535,184.55266584957388,140.03889097290065,2.1230517696048263,"# generated using pymatgen data_Zr2AlAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05796110 _cell_length_b 3.05796110 _cell_length_c 8.05274607 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlAu _chemical_formula_sum 'Zr2 Al1 Au1' _cell_volume 75.30224370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74920632 1 Zr Zr1 1 0.00000000 0.00000000 0.25079356 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.49999996 1 " P2Fe2Hf,agm002232330,0.2711213354381265,345.98116301803555,232.7765930242173,0.0372604447005925,"# generated using pymatgen data_Hf(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22262685 _cell_length_b 5.22262685 _cell_length_c 5.22262685 _cell_angle_alpha 59.81677175 _cell_angle_beta 41.28963947 _cell_angle_gamma 41.28963947 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(FeP)2 _chemical_formula_sum 'Hf1 Fe2 P2' _cell_volume 61.39850697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 -0.50000000 0.74999996 0.24999996 1 Fe Fe2 1 0.50000000 0.24999996 -0.25000004 1 P P3 1 0.00000000 0.62462551 0.62462551 1 P P4 1 0.00000000 0.37537428 0.37537428 1 " Mo7Ta,agm003264788,0.3576240731439369,277.71482781504966,252.4220851110435,0.5296628221743214,"# generated using pymatgen data_TaMo7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14575371 _cell_length_b 3.14575371 _cell_length_c 12.60748252 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo7 _chemical_formula_sum 'Ta1 Mo7' _cell_volume 124.76070213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 0.87031517 1 Mo Mo2 1 0.50000000 0.50000000 0.74832803 1 Mo Mo3 1 0.00000000 0.00000000 0.62341914 1 Mo Mo4 1 0.50000000 0.50000000 0.50000007 1 Mo Mo5 1 0.00000000 0.00000000 0.37658099 1 Mo Mo6 1 0.50000000 0.50000000 0.25167210 1 Mo Mo7 1 0.00000000 0.00000000 0.12968498 1 " H2GaY2,agm002923747,0.33085518829334,522.3887887482351,201.85395681518096,0.2364478380655223,"# generated using pymatgen data_Y2GaH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50572018 _cell_length_b 6.50572018 _cell_length_c 6.50572018 _cell_angle_alpha 46.23451475 _cell_angle_beta 32.23643520 _cell_angle_gamma 32.23643520 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2GaH2 _chemical_formula_sum 'Y2 Ga1 H2' _cell_volume 78.07208198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64536466 0.64536466 1 Y Y1 1 0.00000000 0.35463558 0.35463558 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000018 0.25000018 1 H H4 1 0.50000000 0.25000018 0.75000018 1 " MgNbRuOs,agm001313479,0.3546226982273326,231.23589416676907,208.42725354216407,0.4121981751652876,"# generated using pymatgen data_MgNbOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39661518 _cell_length_b 4.39661518 _cell_length_c 4.39661518 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbOsRu _chemical_formula_sum 'Mg1 Nb1 Os1 Ru1' _cell_volume 60.09528075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " PSc2Tl,agm005121646,0.5104520197498031,180.20959002596112,98.32346071657012,1.3299746463458384,"# generated using pymatgen data_Sc2TlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91299079 _cell_length_b 7.91299228 _cell_length_c 7.91299079 _cell_angle_alpha 26.31128617 _cell_angle_beta 26.31126666 _cell_angle_gamma 26.31128617 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlP _chemical_formula_sum 'Sc2 Tl1 P1' _cell_volume 85.78374838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93592688 0.93592332 0.93592688 1 Sc Sc1 1 0.73110607 0.73110329 0.73110607 1 Tl Tl2 1 0.50044848 0.50044657 0.50044848 1 P P3 1 0.33252061 0.33251934 0.33252061 1 " HMo2OsRu,subst1135499,0.8024459294781865,285.89321625285106,207.743849515576,10.299881508082963,"# generated using pymatgen data_Mo2HOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94320310 _cell_length_b 3.94320310 _cell_length_c 3.84872116 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2HOsRu _chemical_formula_sum 'Mo2 Ru1 Os1 H1' _cell_volume 59.84319082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Be4MgIr,agm003204387,0.4220199250093571,557.9303143381717,389.5485879456925,2.2309771890596366,"# generated using pymatgen data_MgBe4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39258559 _cell_length_b 4.39258559 _cell_length_c 4.39258559 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBe4Ir _chemical_formula_sum 'Mg1 Be4 Ir1' _cell_volume 59.93019615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.37632830 0.37632830 0.87101510 1 Be Be2 1 0.87101510 0.37632830 0.37632830 1 Be Be3 1 0.37632830 0.37632830 0.37632830 1 Be Be4 1 0.37632830 0.87101510 0.37632830 1 Ir Ir5 1 0.75000000 0.75000000 0.75000000 1 " MgAl2Sc,agm002375321,0.1773927204353343,325.2489410428644,296.5770788688736,2.428045629537009e-06,"# generated using pymatgen data_MgScAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20443622 _cell_length_b 4.20443622 _cell_length_c 4.15246518 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScAl2 _chemical_formula_sum 'Mg1 Sc1 Al2' _cell_volume 73.40430599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.00000000 0.50000000 0.50000010 1 Al Al3 1 0.50000000 0.00000000 0.50000010 1 " PSc2Sn,agm003636345,0.4614731598354354,161.3661084105299,84.57656583141554,0.7492810934321169,"# generated using pymatgen data_Sc2SnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67138554 _cell_length_b 7.67138375 _cell_length_c 7.67138554 _cell_angle_alpha 27.31444999 _cell_angle_beta 27.31448311 _cell_angle_gamma 27.31444999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnP _chemical_formula_sum 'Sc2 Sn1 P1' _cell_volume 83.88392327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73249640 0.73249909 0.73249640 1 Sc Sc1 1 0.26750266 0.26750364 0.26750266 1 Sn Sn2 1 0.49999953 0.50000136 0.49999953 1 P P3 1 0.00000000 0.00000000 0.00000000 1 " Ti3MoRe2,agm003435936,0.6392251724939049,253.5624720986753,211.06045527205515,5.988823793894271,"# generated using pymatgen data_Ti3Re2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08782945 _cell_length_b 3.08782945 _cell_length_c 9.35581753 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Re2Mo _chemical_formula_sum 'Ti3 Re2 Mo1' _cell_volume 89.20482621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.67255943 1 Ti Ti2 1 0.00000000 0.00000000 0.32744053 1 Re Re3 1 0.50000000 0.50000000 0.83368575 1 Re Re4 1 0.50000000 0.50000000 0.16631421 1 Mo Mo5 1 0.50000000 0.50000000 0.49999997 1 " BRh2Hg,agm005110825,0.5286459130215682,237.3070554981947,142.06339527189988,2.193285988436489,"# generated using pymatgen data_HgBRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90328338 _cell_length_b 6.90328216 _cell_length_c 6.90328338 _cell_angle_alpha 25.82100268 _cell_angle_beta 25.82101968 _cell_angle_gamma 25.82100268 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgBRh2 _chemical_formula_sum 'Hg1 B1 Rh2' _cell_volume 54.96409657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49969712 0.49969906 0.49969712 1 B B1 1 0.33311596 0.33311725 0.33311596 1 Rh Rh2 1 0.94451343 0.94451710 0.94451343 1 Rh Rh3 1 0.72264303 0.72264583 0.72264303 1 " CCa,agm002044324,0.232564422775946,468.12713315530846,251.1480689024197,0.0040919307771139,"# generated using pymatgen data_CaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66493476 _cell_length_b 3.66493476 _cell_length_c 6.18923921 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaC _chemical_formula_sum 'Ca2 C2' _cell_volume 83.13229405 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 C C2 1 0.50000000 0.50000000 0.60475825 1 C C3 1 0.50000000 0.50000000 0.39524163 1 " AlZrRu2,agm003186947,0.3125021243734037,256.57951698381333,229.9946388151557,0.1649748633937343,"# generated using pymatgen data_ZrAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13863257 _cell_length_b 3.13863257 _cell_length_c 6.13493444 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlRu2 _chemical_formula_sum 'Zr1 Al1 Ru2' _cell_volume 60.43532773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Al Al1 1 0.50000000 0.50000000 0.50000010 1 Ru Ru2 1 0.00000000 0.00000000 0.73473616 1 Ru Ru3 1 0.00000000 0.00000000 0.26526405 1 " Ti2CuRe,agm001115449,0.4524629183939184,251.8607731100977,195.60295928899075,1.579712351917696,"# generated using pymatgen data_Ti2CuRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12634561 _cell_length_b 3.12634561 _cell_length_c 5.88617409 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuRe _chemical_formula_sum 'Ti2 Cu1 Re1' _cell_volume 57.53168255 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74558546 1 Ti Ti1 1 0.00000000 0.00000000 0.25441476 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.50000011 1 " MoOs3,agm003188642,0.6848195191133601,209.24807785482855,200.59558376571175,6.815349760346614,"# generated using pymatgen data_MoOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84853332 _cell_length_b 3.84853332 _cell_length_c 3.84853332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs3 _chemical_formula_sum 'Mo1 Os3' _cell_volume 57.00143045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Os Os1 1 0.00000000 0.50000000 0.50000000 1 Os Os2 1 0.50000000 0.00000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " RePt2,agm003161438,0.4225333023289804,201.04087870970432,187.74915250024043,1.0788773117603097,"# generated using pymatgen data_RePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28667156 _cell_length_b 6.28667156 _cell_length_c 6.28667156 _cell_angle_alpha 35.57265111 _cell_angle_beta 24.94823144 _cell_angle_gamma 24.94823144 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePt2 _chemical_formula_sum 'Re1 Pt2' _cell_volume 44.15228183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.34079082 0.34079082 1 Pt Pt2 1 0.00000000 0.65920906 0.65920906 1 " P2Fe2La,agm002940084,0.343011223352301,323.9431703026148,246.0272626477543,0.3818399061671618,"# generated using pymatgen data_La(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99074477 _cell_length_b 5.99074477 _cell_length_c 5.99074477 _cell_angle_alpha 52.92037934 _cell_angle_beta 36.73004682 _cell_angle_gamma 36.73004682 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(FeP)2 _chemical_formula_sum 'La1 Fe2 P2' _cell_volume 76.42884725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 0.75000007 0.25000007 1 Fe Fe2 1 0.50000000 0.25000007 -0.24999993 1 P P3 1 0.00000000 0.64889474 0.64889474 1 P P4 1 0.00000000 0.35110551 0.35110551 1 " Be4NbRh,agm001171196,0.8353770418899564,419.2191745629223,297.57148241053795,16.038241701579395,"# generated using pymatgen data_Be4NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43132681 _cell_length_b 4.43132681 _cell_length_c 4.43132681 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbRh _chemical_formula_sum 'Be4 Nb1 Rh1' _cell_volume 61.52991901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.86926640 1.62308880 -0.37691120 1 Be Be1 1 -0.37691120 1.13073360 -0.37691120 1 Be Be2 1 -0.37691120 1.62308880 -0.86926640 1 Be Be3 1 -0.37691120 1.62308880 -0.37691120 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " TiMo2W,agm001228960,0.3737209625048666,283.46343814095974,246.71563531892608,0.6959428859403068,"# generated using pymatgen data_TiMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43284392 _cell_length_b 4.43284392 _cell_length_c 3.12392706 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMo2W _chemical_formula_sum 'Ti1 Mo2 W1' _cell_volume 61.38549549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999986 1 " NbW2,agm001851623,0.1797907419471734,259.72173412039865,240.69895923022543,3.477706336856572e-06,"# generated using pymatgen data_NbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30337427 _cell_length_b 5.30337427 _cell_length_c 5.30337427 _cell_angle_alpha 50.25404191 _cell_angle_beta 34.94598821 _cell_angle_gamma 34.94598821 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbW2 _chemical_formula_sum 'Nb1 W2' _cell_volume 48.69970773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.66998226 0.66998226 1 W W2 1 0.00000000 0.33001781 0.33001781 1 " Mo3RhRu2,subst745909,0.898567272706973,217.588673164642,194.72660883925155,11.96322989224288,"# generated using pymatgen data_Mo3Ru2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76259002 _cell_length_b 4.72688417 _cell_length_c 6.77001171 _cell_angle_alpha 76.28850151 _cell_angle_beta 90.00000016 _cell_angle_gamma 89.99999972 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Ru2Rh _chemical_formula_sum 'Mo3 Ru2 Rh1' _cell_volume 85.88638522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000000 0.23243361 0.33844631 1 Mo Mo1 1 -0.00000000 0.00000100 0.00000000 1 Mo Mo2 1 0.00000000 0.76756439 0.66155269 1 Ru Ru3 1 0.50000000 0.73850878 0.33365892 1 Ru Ru4 1 0.50000000 0.26148922 0.66634208 1 Rh Rh5 1 0.50000000 0.50000100 1.00000000 1 " Nb2Mo,agm001850867,0.4880596888540314,248.59471118712057,219.0599293074025,2.465060403800256,"# generated using pymatgen data_Nb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37206066 _cell_length_b 5.37206066 _cell_length_c 5.37206066 _cell_angle_alpha 49.93938366 _cell_angle_beta 34.73472744 _cell_angle_gamma 34.73472744 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Mo _chemical_formula_sum 'Nb2 Mo1' _cell_volume 50.08941933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16169483 0.16169483 1 Nb Nb1 1 0.00000000 0.83830534 0.83830534 1 Mo Mo2 1 0.00000000 0.50000007 0.50000007 1 " Ti3Ga2Pd,agm003416013,0.340520942959569,269.0385925622966,234.3509735451656,0.3437981038252554,"# generated using pymatgen data_Ti3Ga2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79982105 _cell_length_b 2.79982105 _cell_length_c 11.51675029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga2Pd _chemical_formula_sum 'Ti3 Ga2 Pd1' _cell_volume 90.27978122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.66509167 1 Ti Ti2 1 0.00000000 0.00000000 0.33490830 1 Ga Ga3 1 0.50000000 0.50000000 0.83136631 1 Ga Ga4 1 0.50000000 0.50000000 0.16863367 1 Pd Pd5 1 0.50000000 0.50000000 0.50000000 1 " Ni6CuTa,agm003771883,0.1426217569901989,262.83210069961103,236.62556860092067,1.0424731363211317e-13,"# generated using pymatgen data_TaCuNi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07236251 _cell_length_b 5.07236074 _cell_length_c 4.04774529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCuNi6 _chemical_formula_sum 'Ta1 Cu1 Ni6' _cell_volume 90.19120166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000013 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.98840226 0.49420132 0.00000000 1 Ni Ni3 1 0.50579891 0.01159782 0.00000000 1 Ni Ni4 1 0.50579906 0.49420132 0.00000000 1 Ni Ni5 1 0.33293593 0.16646806 0.50000013 1 Ni Ni6 1 0.83353223 0.66706446 0.50000013 1 Ni Ni7 1 0.83353213 0.16646806 0.50000013 1 " VNbTc2,agm001149973,0.2652692509431875,302.15636959767625,284.25294881305626,0.034501539377757,"# generated using pymatgen data_NbVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07240922 _cell_length_b 3.07240922 _cell_length_c 6.16640519 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVTc2 _chemical_formula_sum 'Nb1 V1 Tc2' _cell_volume 58.20900538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 V V1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.76149322 1 Tc Tc3 1 0.00000000 0.00000000 0.23850693 1 " ScRh2Hf,agm002734704,0.446152521968126,185.2648696256801,154.78647576012153,1.1688637351038906,"# generated using pymatgen data_HfScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54087540 _cell_length_b 4.54087540 _cell_length_c 4.54087540 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScRh2 _chemical_formula_sum 'Hf1 Sc1 Rh2' _cell_volume 66.20697667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " Ti2NbW,agm003614850,0.7616235469717176,238.1238301442725,210.03000763038847,9.236787753734973,"# generated using pymatgen data_Ti2NbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30867661 _cell_length_b 5.30867661 _cell_length_c 5.30867661 _cell_angle_alpha 51.00616365 _cell_angle_beta 63.23911489 _cell_angle_gamma 34.81183584 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbW _chemical_formula_sum 'Ti2 Nb1 W1' _cell_volume 65.63489856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76423078 0.50000014 0.26423064 1 Ti Ti1 1 0.23576946 0.50000000 0.73576946 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.50000018 1.00000014 0.50000004 1 " Si2Fe2Hf,agm002186143,0.2767087793047549,308.71252757673926,219.2040349464293,0.04483646022904,"# generated using pymatgen data_Hf(FeSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32069228 _cell_length_b 5.32069228 _cell_length_c 5.32069228 _cell_angle_alpha 60.55083283 _cell_angle_beta 41.76993977 _cell_angle_gamma 41.76993977 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(FeSi)2 _chemical_formula_sum 'Hf1 Fe2 Si2' _cell_volume 66.12792289 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 -0.50000000 0.75000000 0.25000000 1 Fe Fe2 1 0.50000000 0.25000000 -0.25000000 1 Si Si3 1 0.00000000 0.37242031 0.37242031 1 Si Si4 1 0.00000000 0.62757973 0.62757973 1 " YLa,agm003164926,1.1434897140376508,97.97689966831676,84.78305719575506,7.696043866568728,"# generated using pymatgen data_LaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67666450 _cell_length_b 5.81658987 _cell_length_c 6.19819088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY _chemical_formula_sum 'La2 Y2' _cell_volume 132.55233777 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000003 0.82695699 1 La La1 1 0.00000000 0.75000016 0.17304278 1 Y Y2 1 0.50000000 0.25000003 0.32950839 1 Y Y3 1 0.50000000 0.75000016 0.67049138 1 " V2CrW,agm001100033,0.4000766978023887,313.4599452889624,258.26923877043146,1.102851595483722,"# generated using pymatgen data_V2CrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20190588 _cell_length_b 4.20190588 _cell_length_c 4.20190588 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrW _chemical_formula_sum 'V2 Cr1 W1' _cell_volume 52.45947785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 V V1 1 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " Mn2NbTa,agm002700614,0.1503502316762149,320.4161119943522,288.455041137782,5.2312080592773495e-11,"# generated using pymatgen data_TaMn2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28093558 _cell_length_b 4.28093558 _cell_length_c 4.28093558 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn2Nb _chemical_formula_sum 'Ta1 Mn2 Nb1' _cell_volume 55.47548148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Mn Mn1 1 -0.25000000 0.75000000 -0.25000000 1 Mn Mn2 1 -0.75000000 2.25000000 -0.75000000 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 " CoReTc2,subst509098,0.6465345196585637,247.08507895484115,231.5365274123903,6.7567046702275855,"# generated using pymatgen data_CoReTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74035741 _cell_length_b 3.74025879 _cell_length_c 3.75745975 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoReTc2 _chemical_formula_sum 'Co1 Re1 Tc2' _cell_volume 52.56650361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Co Co1 1 0.50000000 0.00000000 0.50000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " LiZrRuSn,agm001308847,0.5082558546762818,235.3583167569219,198.12959370068296,2.626519472598804,"# generated using pymatgen data_LiZrSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53624112 _cell_length_b 4.53624112 _cell_length_c 4.53624112 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrSnRu _chemical_formula_sum 'Li1 Zr1 Sn1 Ru1' _cell_volume 66.00447702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Cu4RhHf,agm001174073,0.2710536515741213,208.95769324452644,175.63152729070956,0.028006894291239,"# generated using pymatgen data_HfCu4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78229456 _cell_length_b 4.78229456 _cell_length_c 4.78229456 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCu4Rh _chemical_formula_sum 'Hf1 Cu4 Rh1' _cell_volume 77.33818387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Cu Cu1 1 -0.87642560 1.62547520 -0.37452480 1 Cu Cu2 1 -0.37452480 1.12357440 -0.37452480 1 Cu Cu3 1 -0.37452480 1.62547520 -0.87642560 1 Cu Cu4 1 -0.37452480 1.62547520 -0.37452480 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " TiV,agm002028397,1.354721565997965,225.70115431411128,192.13500832250716,21.795592608636863,"# generated using pymatgen data_TiV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02370111 _cell_length_b 3.02370111 _cell_length_c 6.46415591 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV _chemical_formula_sum 'Ti2 V2' _cell_volume 59.10028024 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35492418 1 Ti Ti1 1 0.50000000 0.00000000 0.64507606 1 V V2 1 0.00000000 0.50000000 0.90167268 1 V V3 1 0.50000000 0.00000000 0.09832756 1 " LiRh2Re,agm003182471,0.3982830749181885,230.44851984192428,182.48439639854175,0.75964400646974,"# generated using pymatgen data_LiReRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79314706 _cell_length_b 2.79314706 _cell_length_c 6.57404869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiReRh2 _chemical_formula_sum 'Li1 Re1 Rh2' _cell_volume 51.28856181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76543385 1 Rh Rh3 1 0.00000000 0.00000000 0.23456619 1 " HfMo2Zr,subst918326,1.6282299070903956,156.03085939178845,134.686744168569,18.723602016546565,"# generated using pymatgen data_HfZrMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65735250 _cell_length_b 4.65735250 _cell_length_c 4.65735250 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrMo2 _chemical_formula_sum 'Hf1 Zr1 Mo2' _cell_volume 71.43356598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Mo Mo1 1 0.75000000 0.75000000 0.75000000 1 Hf Hf2 1 0.50000000 0.50000000 0.50000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 " CoW2,agm003197000,0.646467634047154,219.9288898547921,169.17569873604077,4.962604868810942,"# generated using pymatgen data_CoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80742766 _cell_length_b 4.80742766 _cell_length_c 4.80742766 _cell_angle_alpha 121.24579150 _cell_angle_beta 76.07540172 _cell_angle_gamma 76.07540172 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoW2 _chemical_formula_sum 'Co2 W4' _cell_volume 82.77543477 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999937 0.74999937 1 Co Co1 1 0.00000000 0.24999975 0.24999975 1 W W2 1 -0.18044460 0.34022230 -0.15977770 1 W W3 1 -0.50000000 0.84022180 0.65977720 1 W W4 1 0.50000000 0.15977770 -0.65977770 1 W W5 1 0.18044460 0.65977720 0.15977720 1 " Y2La,agm003158243,0.7989423511841584,115.12706138921482,99.11531112429898,4.841741808639988,"# generated using pymatgen data_LaY2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68864970 _cell_length_b 5.68864771 _cell_length_c 3.44361841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2 _chemical_formula_sum 'La1 Y2' _cell_volume 96.50811474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.66666672 0.33333345 0.49999983 1 Y Y2 1 0.33333351 0.66666701 0.49999983 1 " Co2Nb4Re6,subst901914,0.65411112561848,207.0041867818976,184.94052257396905,5.581688555289845,"# generated using pymatgen data_Nb2CoRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05299879 _cell_length_b 5.05299880 _cell_length_c 8.25356466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CoRe3 _chemical_formula_sum 'Nb4 Co2 Re6' _cell_volume 182.50323999 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333400 0.66666700 0.43423597 1 Nb Nb1 1 0.66666700 0.33333300 0.56576403 1 Nb Nb2 1 0.66666700 0.33333300 0.93423697 1 Nb Nb3 1 0.33333300 0.66666700 0.06576403 1 Co Co4 1 0.00000000 1.00000000 0.50000000 1 Co Co5 1 0.99999900 1.00000000 1.00000000 1 Re Re6 1 0.83110057 0.16890043 0.25000000 1 Re Re7 1 0.83109957 0.66220014 0.25000000 1 Re Re8 1 0.33779986 0.16890043 0.25000000 1 Re Re9 1 0.16890043 0.83109957 0.75000000 1 Re Re10 1 0.16890043 0.33779986 0.75000000 1 Re Re11 1 0.66220014 0.83109957 0.75000000 1 " STi,agm002183474,0.2863984862283598,369.8230031878711,320.0844777602994,0.0965490544779598,"# generated using pymatgen data_TiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20805533 _cell_length_b 3.20805421 _cell_length_c 6.40269458 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiS _chemical_formula_sum 'Ti2 S2' _cell_volume 57.06593212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.66666672 0.33333345 0.24999995 1 S S3 1 0.33333351 0.66666701 0.74999985 1 " P2Co2Zr,agm002378175,0.4076933619409594,318.3733376271064,260.1988497755973,1.2357256826130976,"# generated using pymatgen data_Zr(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62852314 _cell_length_b 3.62852187 _cell_length_c 5.99853657 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(CoP)2 _chemical_formula_sum 'Zr1 Co2 P2' _cell_volume 68.39676063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.36225312 1 Co Co2 1 0.33333351 0.66666701 0.63774669 1 P P3 1 0.33333351 0.66666701 0.27345082 1 P P4 1 0.66666672 0.33333345 0.72654900 1 " Mg2NiRh,agm001243646,0.1079263287075559,240.01624086868037,180.34937971799863,0.0,"# generated using pymatgen data_Mg2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26753690 _cell_length_b 4.26753690 _cell_length_c 3.10926764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2NiRh _chemical_formula_sum 'Mg2 Ni1 Rh1' _cell_volume 56.62558162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.00000000 1 Ni Ni2 1 0.50000000 0.50000000 0.49999986 1 Rh Rh3 1 0.00000000 0.00000000 0.49999986 1 " MoTa2Re,agm002703526,0.226286991389133,251.5101334303453,231.11222300138465,0.0022560032694792,"# generated using pymatgen data_Ta2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49980188 _cell_length_b 4.49980188 _cell_length_c 4.49980188 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReMo _chemical_formula_sum 'Ta2 Re1 Mo1' _cell_volume 64.42659518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " MgNiSb,agm002287105,0.2182601134070055,246.30178282804945,220.04818914569165,0.0010276414099732,"# generated using pymatgen data_MgNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25335405 _cell_length_b 4.25335405 _cell_length_c 4.25335405 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNiSb _chemical_formula_sum 'Mg1 Ni1 Sb1' _cell_volume 54.41011024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Ni Ni1 1 -0.25000000 0.75000000 -0.25000000 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 " VMoTc2,agm001150794,0.8860160648210287,238.04709638645755,205.3148086195581,12.31563202990681,"# generated using pymatgen data_VTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02591254 _cell_length_b 3.02591254 _cell_length_c 6.13889571 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2Mo _chemical_formula_sum 'V1 Tc2 Mo1' _cell_volume 56.20862957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Tc Tc1 1 0.00000000 0.00000000 0.76226225 1 Tc Tc2 1 0.00000000 0.00000000 0.23773785 1 Mo Mo3 1 0.50000000 0.50000000 0.50000005 1 " N2Ca2Pt,agm002386447,0.2259840686869441,387.7675925936962,251.07460458462563,0.0023900242585954,"# generated using pymatgen data_Ca2PtN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65876409 _cell_length_b 6.65876409 _cell_length_c 6.65876409 _cell_angle_alpha 44.34325367 _cell_angle_beta 30.95376407 _cell_angle_gamma 30.95376407 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2PtN2 _chemical_formula_sum 'Ca2 Pt1 N2' _cell_volume 77.87746391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65322499 0.65322499 1 Ca Ca1 1 0.00000000 0.34677524 0.34677524 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.00000000 0.84587789 0.84587789 1 N N4 1 0.00000000 0.15412234 0.15412234 1 " MgRh2Sn,agm002697932,0.1728761218001666,207.784454148718,174.17549002626714,4.375415667139046e-07,"# generated using pymatgen data_MgSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43240446 _cell_length_b 4.43240446 _cell_length_c 4.43240446 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSnRh2 _chemical_formula_sum 'Mg1 Sn1 Rh2' _cell_volume 61.57482022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 0.25000000 0.25000000 0.25000000 1 " TiCr2W,agm001228671,0.3796720801501335,325.23198909527406,278.8311925973831,0.8697774777061955,"# generated using pymatgen data_TiCr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23147135 _cell_length_b 4.23147135 _cell_length_c 2.97620114 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCr2W _chemical_formula_sum 'Ti1 Cr2 W1' _cell_volume 53.28992261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.49999972 1 Cr Cr1 1 0.50000000 0.00000000 0.00000000 1 Cr Cr2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.49999972 1 " MgRhSb,agm002161125,0.4556660345718236,180.55576321390544,144.6626902265579,1.2068368189690704,"# generated using pymatgen data_MgSbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37241965 _cell_length_b 4.37241965 _cell_length_c 4.37241965 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSbRh _chemical_formula_sum 'Mg1 Sb1 Rh1' _cell_volume 59.10857826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 -0.75000000 2.25000000 -0.75000000 1 " Tc2HfTa,agm002742908,0.2905166183883794,250.9141648975167,232.77036146774967,0.0817827987618094,"# generated using pymatgen data_HfTaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50540417 _cell_length_b 4.50540417 _cell_length_c 4.50540417 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaTc2 _chemical_formula_sum 'Hf1 Ta1 Tc2' _cell_volume 64.66753001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " CAsHf2,agm002139851,0.5521168813156797,376.5462198452209,251.1342963130469,4.5249545532194215,"# generated using pymatgen data_Hf2AsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38557788 _cell_length_b 3.38557670 _cell_length_c 12.44454128 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2AsC _chemical_formula_sum 'Hf4 As2 C2' _cell_volume 123.53071050 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.59833808 1 Hf Hf1 1 0.33333351 0.66666701 0.09833805 1 Hf Hf2 1 0.33333351 0.66666701 0.40166200 1 Hf Hf3 1 0.66666672 0.33333345 0.90166203 1 As As4 1 0.33333351 0.66666701 0.75000004 1 As As5 1 0.66666672 0.33333345 0.25000001 1 C C6 1 0.00000000 0.00000000 0.50000003 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " NbPdV4,subst1766908,1.0036161688759289,247.93079523556736,212.5333040093844,15.843160924662074,"# generated using pymatgen data_NbV4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93011536 _cell_length_b 4.93011536 _cell_length_c 4.93011536 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV4Pd _chemical_formula_sum 'Nb1 V4 Pd1' _cell_volume 84.73371467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.62341894 0.62341794 0.12974418 1 V V3 1 0.62341894 0.12974418 0.62341794 1 V V4 1 0.62341894 0.62341794 0.62341794 1 V V5 1 0.12974518 0.62341794 0.62341794 1 " CoHf2Re,agm001153696,0.2199536726722581,208.7844020572145,193.1721960316131,0.001063034204163,"# generated using pymatgen data_Hf2CoRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20006317 _cell_length_b 3.20006317 _cell_length_c 6.29540107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CoRe _chemical_formula_sum 'Hf2 Co1 Re1' _cell_volume 64.46745210 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75438429 1 Hf Hf1 1 0.00000000 0.00000000 0.24561571 1 Co Co2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 " Al2SiMn,agm002367842,0.3271659502328656,381.57630600222177,317.9913088284056,0.3394262050268791,"# generated using pymatgen data_MnAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96880102 _cell_length_b 3.96879963 _cell_length_c 7.93724484 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAl2Si _chemical_formula_sum 'Mn2 Al4 Si2' _cell_volume 108.27267256 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.75000010 1 Mn Mn1 1 0.33333351 0.66666701 0.25000005 1 Al Al2 1 0.33333351 0.66666701 0.92033086 1 Al Al3 1 0.66666672 0.33333345 0.07966924 1 Al Al4 1 0.66666672 0.33333345 0.42033081 1 Al Al5 1 0.33333351 0.66666701 0.57966929 1 Si Si6 1 0.00000000 0.00000000 0.75000010 1 Si Si7 1 0.00000000 0.00000000 0.25000005 1 " CuZn2Pd,agm001203891,0.2907258771803095,189.0240047226273,164.4678730513633,0.0582509560884839,"# generated using pymatgen data_Zn2CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80020092 _cell_length_b 3.80020092 _cell_length_c 3.62738299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CuPd _chemical_formula_sum 'Zn2 Cu1 Pd1' _cell_volume 52.38494958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zn Zn1 1 0.50000000 0.00000000 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.50000021 1 Pd Pd3 1 0.50000000 0.50000000 0.50000021 1 " Tc2RuRe,agm003184276,0.9596337954436835,217.79167073847975,204.97755684891573,14.089791047472978,"# generated using pymatgen data_ReTc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82524106 _cell_length_b 3.82524106 _cell_length_c 3.83294127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2Ru _chemical_formula_sum 'Re1 Tc2 Ru1' _cell_volume 56.08539498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Tc Tc1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000020 1 " OZr2,agm002177032,0.3822027682151597,334.89183235888487,268.82971172931514,0.8745498494626124,"# generated using pymatgen data_Zr2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26736075 _cell_length_b 3.26735961 _cell_length_c 5.10011815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2O _chemical_formula_sum 'Zr2 O1' _cell_volume 47.15251284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.25275576 1 Zr Zr1 1 0.33333351 0.66666701 0.74724411 1 O O2 1 0.00000000 0.00000000 0.00000000 1 " GaNb6Sb,subst33852,1.7032522185365304,174.93581328325484,145.17916033377563,21.264434985793656,"# generated using pymatgen data_Nb6GaSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18432253 _cell_length_b 5.18432253 _cell_length_c 5.18432253 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GaSb _chemical_formula_sum 'Nb6 Ga1 Sb1' _cell_volume 139.34007435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.74849722 1 Nb Nb1 1 0.50000000 0.25150278 0.00000000 1 Nb Nb2 1 0.74849722 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25150278 1 Nb Nb4 1 0.50000000 0.74849722 0.00000000 1 Nb Nb5 1 0.25150278 0.00000000 0.50000000 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 " MoRhPt,agm003160914,0.4889206206341019,230.1144792312702,212.63120754986323,2.4080315964123966,"# generated using pymatgen data_MoPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09312205 _cell_length_b 6.09312205 _cell_length_c 6.09312205 _cell_angle_alpha 37.20021903 _cell_angle_beta 26.06921786 _cell_angle_gamma 26.06921786 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPtRh _chemical_formula_sum 'Mo1 Pt1 Rh1' _cell_volume 43.62415982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.99555642 0.99555642 1 Pt Pt1 1 0.00000000 0.66299329 0.66299329 1 Rh Rh2 1 0.00000000 0.34144996 0.34144996 1 " ScZrRh2,agm003192956,0.5061914181496127,186.91720116592032,163.68280962636047,2.13410770785626,"# generated using pymatgen data_ZrScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53041943 _cell_length_b 4.53041943 _cell_length_c 3.26971244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScRh2 _chemical_formula_sum 'Zr1 Sc1 Rh2' _cell_volume 67.10986761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Sc Sc1 1 0.00000000 0.00000000 0.49999972 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " Ti2Re,agm003160820,0.5026893161537901,283.2434510223803,243.21271079769733,3.0864699818742407,"# generated using pymatgen data_Ti2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34854599 _cell_length_b 4.34854447 _cell_length_c 2.78849207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Re _chemical_formula_sum 'Ti2 Re1' _cell_volume 45.66547484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.70081996 1 Ti Ti1 1 0.33333351 0.66666701 0.29918035 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " VMoW2,agm001230271,0.2011712168384822,301.44254993568364,264.18605130815905,0.000169230197851,"# generated using pymatgen data_VMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37980237 _cell_length_b 4.37980237 _cell_length_c 3.10079934 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoW2 _chemical_formula_sum 'V1 Mo1 W2' _cell_volume 59.48160682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Mo Mo1 1 0.00000000 0.00000000 0.49999972 1 W W2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.00000000 0.00000000 1 " Cr2Re,agm003203668,1.180666853769102,271.4810672915457,225.14932177614017,21.44640015815255,"# generated using pymatgen data_Cr2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69711177 _cell_length_b 4.69711177 _cell_length_c 4.69711177 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Re _chemical_formula_sum 'Cr4 Re2' _cell_volume 73.27868791 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87500000 -0.62500000 1 Cr Cr1 1 -0.62500000 1.37500000 -0.62500000 1 Cr Cr2 1 -0.62500000 1.37500000 -0.12500000 1 Cr Cr3 1 -0.12500000 1.37500000 -0.62500000 1 Re Re4 1 0.00000000 0.00000000 0.00000000 1 Re Re5 1 -0.25000000 0.75000000 -0.25000000 1 " MgScNi4,agm002161262,0.1772795710539828,264.1315661288791,234.63411318141016,1.8684635170317884e-06,"# generated using pymatgen data_MgScNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78177070 _cell_length_b 4.78177070 _cell_length_c 4.78177070 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScNi4 _chemical_formula_sum 'Mg1 Sc1 Ni4' _cell_volume 77.31277148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.62446790 1.37553210 -0.12659630 1 Ni Ni3 1 -0.62446790 1.37553210 -0.62446790 1 Ni Ni4 1 -0.12659630 1.37553210 -0.62446790 1 Ni Ni5 1 -0.62446790 1.87340370 -0.62446790 1 " LiNi2In,agm002158243,0.2043664971447545,221.1500465640433,135.61183136200336,0.0001328536575426,"# generated using pymatgen data_LiInNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19406821 _cell_length_b 4.19406821 _cell_length_c 4.19406821 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInNi2 _chemical_formula_sum 'Li1 In1 Ni2' _cell_volume 52.16647233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.25000000 0.25000000 0.25000000 1 Ni Ni3 1 0.75000000 0.75000000 0.75000000 1 " MgGaPt2,agm002220561,0.2232315808282116,176.3873398750936,131.38634831258,0.000980945799652,"# generated using pymatgen data_MgGaPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62534291 _cell_length_b 4.62534291 _cell_length_c 4.62534291 _cell_angle_alpha 76.06961324 _cell_angle_beta 51.65673787 _cell_angle_gamma 51.65673787 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaPt2 _chemical_formula_sum 'Mg1 Ga1 Pt2' _cell_volume 59.17613540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 0.50000028 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.50000000 0.75000017 0.25000017 1 Pt Pt3 1 0.50000000 0.25000017 -0.24999983 1 " GaTc2W,agm002678075,0.447882581687324,226.54591506141333,198.06043056838084,1.5225223498798528,"# generated using pymatgen data_GaTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33559687 _cell_length_b 4.33559687 _cell_length_c 4.33559687 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTc2W _chemical_formula_sum 'Ga1 Tc2 W1' _cell_volume 57.62775277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " MgAl2,agm001631212,0.4608662211031366,275.4943566328239,222.16049406792467,1.9520336781090828,"# generated using pymatgen data_MgAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39474563 _cell_length_b 5.39474563 _cell_length_c 5.39474563 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl2 _chemical_formula_sum 'Mg2 Al4' _cell_volume 111.01915535 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Mg Mg1 1 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.12500000 0.87500000 -0.62500000 1 Al Al3 1 -0.62500000 0.87500000 -0.12500000 1 Al Al4 1 -0.12500000 0.37500000 -0.12500000 1 Al Al5 1 -0.12500000 0.87500000 -0.12500000 1 " P3Co4Cs,agm002232595,0.2970543323179707,317.40900272961187,238.7177181102049,0.1056168399029,"# generated using pymatgen data_CsCo4P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61306640 _cell_length_b 3.61306640 _cell_length_c 9.74741002 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCo4P3 _chemical_formula_sum 'Cs1 Co4 P3' _cell_volume 127.24511574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999996 1 Co Co1 1 0.00000000 0.50000000 0.13337626 1 Co Co2 1 0.00000000 0.50000000 0.86662367 1 Co Co3 1 0.50000000 0.00000000 0.86662367 1 Co Co4 1 0.50000000 0.00000000 0.13337626 1 P P5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.50000000 0.50000000 0.25548546 1 P P7 1 0.50000000 0.50000000 0.74451446 1 " NSc2,agm003295272,0.2834559907852476,434.36032155924175,363.5489058161559,0.0978923967750739,"# generated using pymatgen data_Sc2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.82290965 _cell_length_b 10.82291059 _cell_length_c 10.82290965 _cell_angle_alpha 16.95615522 _cell_angle_beta 16.95615509 _cell_angle_gamma 16.95615522 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2N _chemical_formula_sum 'Sc4 N2' _cell_volume 94.06197937 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37120845 0.37120627 0.37120845 1 Sc Sc1 1 0.62879341 0.62878972 0.62879341 1 Sc Sc2 1 0.79559219 0.79558752 0.79559219 1 Sc Sc3 1 0.20440966 0.20440846 0.20440966 1 N N4 1 0.50000091 0.49999797 0.50000091 1 N N5 1 0.00000000 0.00000000 0.00000000 1 " AlVNi2,agm003185208,0.460321048543817,269.58240295925026,243.66774897090136,2.1260331704987654,"# generated using pymatgen data_AlVNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65265210 _cell_length_b 2.65265210 _cell_length_c 6.61204572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVNi2 _chemical_formula_sum 'Al1 V1 Ni2' _cell_volume 46.52607743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.50000008 1 Ni Ni2 1 0.50000000 0.50000000 0.24151316 1 Ni Ni3 1 0.50000000 0.50000000 0.75848700 1 " TaW2,agm001851622,0.1624707624746182,231.4551475079022,219.87335941892783,1.7542096783895386e-08,"# generated using pymatgen data_TaW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30338555 _cell_length_b 5.30338555 _cell_length_c 5.30338555 _cell_angle_alpha 50.26114333 _cell_angle_beta 34.95075436 _cell_angle_gamma 34.95075436 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaW2 _chemical_formula_sum 'Ta1 W2' _cell_volume 48.71147281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.67022788 0.67022788 1 W W2 1 0.00000000 0.32977225 0.32977225 1 " CScY2In,agm001614407,0.1418381852466572,283.1238980663632,205.08088950135783,4.2355553526930157e-14,"# generated using pymatgen data_Y2ScInC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86455145 _cell_length_b 4.86455145 _cell_length_c 4.53550346 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScInC _chemical_formula_sum 'Y2 Sc1 In1 C1' _cell_volume 107.32752246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.49999989 1 In In3 1 0.50000000 0.50000000 0.49999989 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " HCCr2,agm001945399,0.417106307747065,558.8912916442582,433.5851388091455,2.332439392472569,"# generated using pymatgen data_Cr2HC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72370008 _cell_length_b 4.72369957 _cell_length_c 4.72370008 _cell_angle_alpha 34.10540552 _cell_angle_beta 34.10538451 _cell_angle_gamma 34.10540552 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HC _chemical_formula_sum 'Cr2 H1 C1' _cell_volume 29.54416053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75058199 0.75058420 0.75058199 1 Cr Cr1 1 0.24941731 0.24941805 0.24941731 1 H H2 1 0.49999965 0.50000113 0.49999965 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " NiTcPt2,agm003183549,0.2789380908941304,236.8078460809625,214.1999537755711,0.0480531827175933,"# generated using pymatgen data_TcNiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67137536 _cell_length_b 4.67137536 _cell_length_c 4.67137536 _cell_angle_alpha 69.27016878 _cell_angle_beta 47.39183051 _cell_angle_gamma 47.39183051 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNiPt2 _chemical_formula_sum 'Tc1 Ni1 Pt2' _cell_volume 54.18520047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.50000010 0.50000010 1 Pt Pt2 1 0.50000000 0.25000005 -0.24999995 1 Pt Pt3 1 -0.50000000 0.75000005 0.25000005 1 " H4MgPd2Pt,agm004785968,0.666238991346544,658.3121246041187,160.18482580624465,5.103084828325709,"# generated using pymatgen data_MgH4Pd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28335763 _cell_length_b 5.28335763 _cell_length_c 5.28335763 _cell_angle_alpha 68.45395248 _cell_angle_beta 46.87247756 _cell_angle_gamma 46.87247756 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgH4Pd2Pt _chemical_formula_sum 'Mg1 H4 Pd2 Pt1' _cell_volume 77.15636290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 H H1 1 0.58009380 0.06953630 0.06953630 1 H H2 1 0.00000010 0.93046379 0.35036989 1 H H3 1 0.00000000 0.35036999 0.93046379 1 H H4 1 0.41990610 0.64963020 0.64963010 1 Pd Pd5 1 0.50000000 0.25000005 0.75000005 1 Pd Pd6 1 0.50000000 0.75000005 0.25000005 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " NbHfRe2,agm002166787,0.2751206515839585,229.9680191986373,213.00685741445403,0.0406540820243245,"# generated using pymatgen data_HfNbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53118700 _cell_length_b 4.53118700 _cell_length_c 4.53118700 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbRe2 _chemical_formula_sum 'Hf1 Nb1 Re2' _cell_volume 65.78410341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Re Re2 1 0.75000000 0.75000000 0.75000000 1 Re Re3 1 0.25000000 0.25000000 0.25000000 1 " VCrMn2,agm001153421,0.6318234870437521,317.2677621637698,298.07544497684853,8.153242009532633,"# generated using pymatgen data_Mn2VCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80664955 _cell_length_b 2.80664955 _cell_length_c 5.62789648 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2VCr _chemical_formula_sum 'Mn2 V1 Cr1' _cell_volume 44.33252589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74821965 1 Mn Mn1 1 0.00000000 0.00000000 0.25178040 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Cr Cr3 1 0.50000000 0.50000000 0.50000000 1 " ZnWPt2,agm001118896,0.4113774086610651,179.55642393138922,161.4401260655914,0.8047064340933439,"# generated using pymatgen data_ZnPt2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76451223 _cell_length_b 2.76451223 _cell_length_c 7.62536237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnPt2W _chemical_formula_sum 'Zn1 Pt2 W1' _cell_volume 58.27704422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.00000000 0.75347574 1 Pt Pt2 1 0.00000000 0.00000000 0.24652419 1 W W3 1 0.50000000 0.50000000 0.49999996 1 " TiZr,agm002028544,1.041100066042392,188.76739763803397,151.87242523251126,12.050251457570932,"# generated using pymatgen data_ZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92691777 _cell_length_b 2.92691777 _cell_length_c 9.10076786 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi _chemical_formula_sum 'Zr2 Ti2' _cell_volume 77.96489158 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.14991701 1 Zr Zr1 1 0.50000000 0.00000000 0.85008286 1 Ti Ti2 1 0.00000000 0.50000000 0.60714526 1 Ti Ti3 1 0.50000000 0.00000000 0.39285461 1 " H2Nb2Tc,agm002924690,0.6524116489605972,424.6885555037546,236.4512440641021,7.13750796713951,"# generated using pymatgen data_Nb2TcH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23150965 _cell_length_b 6.23150965 _cell_length_c 6.23150965 _cell_angle_alpha 40.82076047 _cell_angle_beta 28.55254807 _cell_angle_gamma 28.55254807 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcH2 _chemical_formula_sum 'Nb2 Tc1 H2' _cell_volume 55.16440568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63852602 0.63852602 1 Nb Nb1 1 0.00000000 0.36147396 0.36147396 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999997 0.24999997 1 H H4 1 0.50000000 0.24999997 0.74999997 1 " Be2Cu,agm003200928,0.161963687947423,608.3240962782664,472.31710380016256,3.0825881279981684e-08,"# generated using pymatgen data_Be2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18455007 _cell_length_b 4.18455007 _cell_length_c 4.18455007 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Cu _chemical_formula_sum 'Be4 Cu2' _cell_volume 51.81211348 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62500000 1.37500000 -0.62500000 1 Be Be1 1 -0.62500000 1.87500000 -0.62500000 1 Be Be2 1 -0.12500000 1.37500000 -0.62500000 1 Be Be3 1 -0.62500000 1.37500000 -0.12500000 1 Cu Cu4 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu5 1 0.00000000 0.00000000 0.00000000 1 " Tc3Ru,agm003263805,0.72126634654782,256.58588581134575,241.37541263940128,9.331662972593843,"# generated using pymatgen data_Tc3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44550600 _cell_length_b 5.44550410 _cell_length_c 4.30680713 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Ru _chemical_formula_sum 'Tc6 Ru2' _cell_volume 110.60183554 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83417961 0.16582062 0.25000000 1 Tc Tc1 1 0.16582068 0.83417996 0.75000000 1 Tc Tc2 1 0.83417967 0.66835934 0.25000000 1 Tc Tc3 1 0.16582056 0.33164112 0.75000000 1 Tc Tc4 1 0.33164101 0.16582062 0.25000000 1 Tc Tc5 1 0.66835928 0.83417996 0.75000000 1 Ru Ru6 1 0.33333351 0.66666701 0.25000000 1 Ru Ru7 1 0.66666672 0.33333345 0.75000000 1 " Cr,agm002059189,0.3864279708016985,371.02798354304775,345.4524243010471,1.2003732791396096,"# generated using pymatgen data_Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43530427 _cell_length_b 2.43530427 _cell_length_c 2.43530427 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr _chemical_formula_sum Cr1 _cell_volume 11.11828499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " Cu2GaPt,agm001203050,0.3359011340962437,173.41242311243073,147.73590094493727,0.1949816421904522,"# generated using pymatgen data_GaCu2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70163585 _cell_length_b 3.70163585 _cell_length_c 3.79691966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCu2Pt _chemical_formula_sum 'Ga1 Cu2 Pt1' _cell_volume 52.02580302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 0.50000000 1 " Nb4Ru2Tc6,subst176595,1.0790101729912498,197.9076701123273,167.11635675485098,13.965050917855587,"# generated using pymatgen data_Nb2Tc3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03680242 _cell_length_b 5.03680242 _cell_length_c 8.45426127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tc3Ru _chemical_formula_sum 'Nb4 Tc6 Ru2' _cell_volume 185.74456994 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43416413 1 Nb Nb1 1 0.66666700 0.33333300 0.93416413 1 Nb Nb2 1 0.66666700 0.33333300 0.56583587 1 Nb Nb3 1 0.33333300 0.66666700 0.06583587 1 Tc Tc4 1 0.65573122 0.82786561 0.75000000 1 Tc Tc5 1 0.34426878 0.17213439 0.25000000 1 Tc Tc6 1 0.82786561 0.17213439 0.25000000 1 Tc Tc7 1 0.17213439 0.34426878 0.75000000 1 Tc Tc8 1 0.17213339 0.82786561 0.75000000 1 Tc Tc9 1 0.82786561 0.65573122 0.25000000 1 Ru Ru10 1 0.00000100 0.00000000 0.50000000 1 Ru Ru11 1 0.00000100 0.00000000 0.00000000 1 " Be4ScRu,agm003202364,0.5608668642671761,459.48603751799175,338.3994048089325,6.427709165403098,"# generated using pymatgen data_ScBe4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48090143 _cell_length_b 4.48090143 _cell_length_c 4.48090143 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBe4Ru _chemical_formula_sum 'Sc1 Be4 Ru1' _cell_volume 63.61817024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Be Be1 1 -0.37714890 1.62285130 -0.37714890 1 Be Be2 1 -0.37714890 1.62285130 -0.86855350 1 Be Be3 1 -0.37714890 1.13144670 -0.37714890 1 Be Be4 1 -0.86855350 1.62285130 -0.37714890 1 Ru Ru5 1 -0.75000000 2.25000000 -0.75000000 1 " Sc2ZnRh,agm003626596,0.3089921967281641,236.60222948806245,194.49516094678032,0.1258631960488513,"# generated using pymatgen data_Sc2ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22700676 _cell_length_b 3.22700676 _cell_length_c 6.57289321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnRh _chemical_formula_sum 'Sc2 Zn1 Rh1' _cell_volume 68.44730068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76082832 1 Sc Sc1 1 0.00000000 0.00000000 0.23917178 1 Zn Zn2 1 0.50000000 0.50000000 0.50000005 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " CdZr7,subst221878,1.878779700479596,128.80957575927943,102.26044777011558,16.61180399316005,"# generated using pymatgen data_Zr7Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28377920 _cell_length_b 6.28377920 _cell_length_c 6.28377920 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr7Cd _chemical_formula_sum 'Zr7 Cd1' _cell_volume 175.44772903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.50000000 1 Zr Zr2 1 0.00000000 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.50000000 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.00000000 1 Zr Zr5 1 0.50000000 0.00000000 0.50000000 1 Zr Zr6 1 0.50000000 0.50000000 0.00000000 1 Zr Zr7 1 0.50000000 0.50000000 0.50000000 1 " ZrRuPdHf,agm001313131,0.7454867829922927,149.1118969750085,120.13442035343296,5.048942717500926,"# generated using pymatgen data_HfZrPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60920977 _cell_length_b 4.60920977 _cell_length_c 4.60920977 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrPdRu _chemical_formula_sum 'Hf1 Zr1 Pd1 Ru1' _cell_volume 69.24117413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 0.25000000 0.25000000 0.25000000 1 " Zr3Hf,agm001281126,1.138070121122273,156.3470036799263,134.10883341680963,12.100771073247037,"# generated using pymatgen data_HfZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46543689 _cell_length_b 5.46543689 _cell_length_c 5.46543689 _cell_angle_alpha 70.20038477 _cell_angle_beta 47.98186413 _cell_angle_gamma 47.98186413 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr3 _chemical_formula_sum 'Hf1 Zr3' _cell_volume 88.32510869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.25000005 0.75000005 1 Zr Zr2 1 0.50000000 0.75000005 0.25000005 1 Zr Zr3 1 0.00000000 0.50000000 0.50000000 1 " MoTa2,agm001907165,0.5100598785955669,216.343568739685,183.9279279725408,2.4716784447705065,"# generated using pymatgen data_Ta2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37928942 _cell_length_b 5.37928942 _cell_length_c 5.37928942 _cell_angle_alpha 49.83645665 _cell_angle_beta 34.66559025 _cell_angle_gamma 34.66559025 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Mo _chemical_formula_sum 'Ta2 Mo1' _cell_volume 50.11896272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66034931 0.66034931 1 Ta Ta1 1 0.00000000 0.33965056 0.33965056 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 " ScHfOs2,agm002734172,0.2433500644530428,235.62424867845937,206.11972335645095,0.0072384387229671,"# generated using pymatgen data_HfScOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52214296 _cell_length_b 4.52214296 _cell_length_c 4.52214296 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScOs2 _chemical_formula_sum 'Hf1 Sc1 Os2' _cell_volume 65.39098273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 0.75000000 0.75000000 0.75000000 1 Os Os3 1 0.25000000 0.25000000 0.25000000 1 " HMnTc2W,subst1131334,1.0571235688631548,261.59041416201154,173.0754608798952,14.179850560577073,"# generated using pymatgen data_MnTc2HW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87394905 _cell_length_b 3.87394905 _cell_length_c 3.74944077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTc2HW _chemical_formula_sum 'Mn1 Tc2 H1 W1' _cell_volume 56.26966192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 W W4 1 0.50000000 0.50000000 0.50000000 1 " NbRuRh,agm003600083,0.3642804328037747,227.28503959698165,197.6359119606383,0.4708994658248441,"# generated using pymatgen data_NbRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35480351 _cell_length_b 4.35480199 _cell_length_c 5.40248214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRuRh _chemical_formula_sum 'Nb2 Ru2 Rh2' _cell_volume 88.72804192 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.75000000 1 Nb Nb1 1 0.33333351 0.66666701 0.25000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.66666672 0.33333345 0.25000000 1 Rh Rh5 1 0.33333351 0.66666701 0.75000000 1 " CMgCo2Ni,agm001625920,0.2290213090162702,346.9420441586451,250.30354692825804,0.0030747779945182,"# generated using pymatgen data_MgCo2NiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71719630 _cell_length_b 3.71719630 _cell_length_c 3.78146291 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo2NiC _chemical_formula_sum 'Mg1 Co2 Ni1 C1' _cell_volume 52.25054666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.49999980 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " GaRh7,agm003299740,0.3908310439932427,248.55015375101084,236.4451058460281,0.8792831246501557,"# generated using pymatgen data_GaRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35077780 _cell_length_b 5.35077780 _cell_length_c 5.35077780 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaRh7 _chemical_formula_sum 'Ga1 Rh7' _cell_volume 108.32675940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh3 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh5 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh6 1 0.00000000 0.50000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " Zr2TcIn,agm003186524,0.2647726179491487,221.1618675361416,190.0729085419415,0.0225279923753378,"# generated using pymatgen data_Zr2InTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31221064 _cell_length_b 3.31221064 _cell_length_c 7.08804133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InTc _chemical_formula_sum 'Zr2 In1 Tc1' _cell_volume 77.76105360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71780588 1 Zr Zr1 1 0.00000000 0.00000000 0.28219435 1 In In2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000009 1 " CuZrPd2,agm002147181,0.1561226188285468,217.71017359481263,195.8659812027104,9.350116641881546e-10,"# generated using pymatgen data_ZrCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78151478 _cell_length_b 4.78151478 _cell_length_c 4.78151478 _cell_angle_alpha 71.38009528 _cell_angle_beta 48.72725127 _cell_angle_gamma 48.72725127 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuPd2 _chemical_formula_sum 'Zr1 Cu1 Pd2' _cell_volume 60.43860931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 0.50000020 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.75000030 0.25000030 1 Pd Pd3 1 0.50000000 0.25000030 0.75000030 1 " C2Fe2Y,agm003394185,0.3448249467744663,500.1810480338468,363.5580312060181,0.5871827083874966,"# generated using pymatgen data_Y(FeC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28545343 _cell_length_b 5.28545343 _cell_length_c 5.28545343 _cell_angle_alpha 54.36960916 _cell_angle_beta 37.69498211 _cell_angle_gamma 37.69498211 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(FeC)2 _chemical_formula_sum 'Y1 Fe2 C2' _cell_volume 54.82910689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 0.50000000 0.24999993 -0.25000007 1 Fe Fe2 1 -0.50000000 0.74999993 0.24999993 1 C C3 1 0.00000000 0.65855559 0.65855559 1 C C4 1 0.00000000 0.34144412 0.34144412 1 " Be2NiRh,agm003178431,0.2100300976990341,409.7438745642181,308.79393933112675,0.0006015222779377,"# generated using pymatgen data_Be2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69855981 _cell_length_b 2.69855981 _cell_length_c 5.28736650 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiRh _chemical_formula_sum 'Be2 Ni1 Rh1' _cell_volume 38.50379280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75886592 1 Be Be1 1 0.00000000 0.00000000 0.24113418 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000005 1 " Ru3Ta,agm003165735,0.7518761032482775,209.6808434322367,189.57740525049263,8.089809530608154,"# generated using pymatgen data_TaRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73945107 _cell_length_b 4.73945107 _cell_length_c 4.73945107 _cell_angle_alpha 70.06392985 _cell_angle_beta 47.89543624 _cell_angle_gamma 47.89543624 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRu3 _chemical_formula_sum 'Ta1 Ru3' _cell_volume 57.44908773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.50000045 0.50000045 1 Ru Ru1 1 0.50000000 0.75000035 0.25000035 1 Ru Ru2 1 0.50000000 0.25000035 0.75000035 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " TiZr,subst52950,0.9840150339056408,171.56473875754023,132.3195924951227,9.603910980018084,"# generated using pymatgen data_ZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06322510 _cell_length_b 3.06322510 _cell_length_c 4.85707228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi _chemical_formula_sum 'Zr1 Ti1' _cell_volume 39.46962694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.50000000 1 " GeZrIr,agm001258717,1.1759355818413777,152.67463856653598,118.81093435638611,11.306520975740098,"# generated using pymatgen data_ZrGeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34287691 _cell_length_b 4.34287540 _cell_length_c 3.01288823 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGeIr _chemical_formula_sum 'Zr1 Ge1 Ir1' _cell_volume 49.21171403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000029 1 Ge Ge1 1 0.33333351 0.66666701 0.00000000 1 Ir Ir2 1 0.66666672 0.33333345 0.00000000 1 " Ti2NbBi,agm001116488,0.3546389449931537,260.8641208905573,227.70618396182388,0.4506122822331648,"# generated using pymatgen data_Ti2NbBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48723547 _cell_length_b 3.48723547 _cell_length_c 6.05884147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbBi _chemical_formula_sum 'Ti2 Nb1 Bi1' _cell_volume 73.68042730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76764982 1 Ti Ti1 1 0.00000000 0.00000000 0.23235018 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Bi Bi3 1 0.50000000 0.50000000 0.50000000 1 " LiSiRhPd,agm001306673,0.2113340506726082,314.8734791469643,243.96243385998372,0.0005508837216231,"# generated using pymatgen data_LiSiPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09089910 _cell_length_b 4.09089910 _cell_length_c 4.09089910 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiPdRh _chemical_formula_sum 'Li1 Si1 Pd1 Rh1' _cell_volume 48.41069368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.50000000 1.50000000 -0.50000000 1 Pd Pd2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " VTc2Pt,agm001230476,0.8275323790616311,218.38843751936827,185.8940850711228,9.77053756434697,"# generated using pymatgen data_VTc2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77895128 _cell_length_b 3.77895128 _cell_length_c 3.89076667 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2Pt _chemical_formula_sum 'V1 Tc2 Pt1' _cell_volume 55.56198769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 0.50000010 1 " Si2Ca,agm003160500,0.242833961555949,356.1421586868089,264.7271241814521,0.0089905421807674,"# generated using pymatgen data_CaSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87231349 _cell_length_b 3.87231214 _cell_length_c 4.79285147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2 _chemical_formula_sum 'Ca1 Si2' _cell_volume 62.23940295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.66666672 0.33333345 0.41419954 1 Si Si2 1 0.33333351 0.66666701 0.58580054 1 " HMgLa3,agm002495471,1.9382022039912332,189.04542617302943,67.75104781052517,11.744927479697209,"# generated using pymatgen data_La3MgH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07013044 _cell_length_b 5.07013044 _cell_length_c 5.07013044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3MgH _chemical_formula_sum 'La3 Mg1 H1' _cell_volume 130.33390235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 La La1 1 0.00000000 0.00000000 0.50000000 1 La La2 1 0.50000000 0.00000000 0.00000000 1 Mg Mg3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Sc6YZr,agm003771545,0.588206492094359,196.7827859540405,174.16100683402996,3.851038020362081,"# generated using pymatgen data_YZrSc6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60987578 _cell_length_b 6.60987347 _cell_length_c 5.12612391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrSc6 _chemical_formula_sum 'Y1 Zr1 Sc6' _cell_volume 193.95729777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.66666672 0.33333345 0.49999987 1 Sc Sc2 1 0.50247831 0.49752201 0.00000000 1 Sc Sc3 1 0.50247822 0.00495644 0.00000000 1 Sc Sc4 1 0.99504371 0.49752201 0.00000000 1 Sc Sc5 1 0.17037185 0.82962871 0.49999987 1 Sc Sc6 1 0.17037176 0.34074351 0.49999987 1 Sc Sc7 1 0.65925685 0.82962871 0.49999987 1 " Al2CuRu,agm003191176,0.3213116999754424,277.9841849071232,225.9617417559745,0.2072137031719574,"# generated using pymatgen data_Al2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14073704 _cell_length_b 4.14073704 _cell_length_c 3.02323907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CuRu _chemical_formula_sum 'Al2 Cu1 Ru1' _cell_volume 51.83555993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Al Al1 1 0.50000000 0.00000000 0.00000000 1 Cu Cu2 1 0.50000000 0.50000000 0.49999986 1 Ru Ru3 1 0.00000000 0.00000000 0.49999986 1 " Ti3Tc,agm001281711,0.6147239714742166,270.5692719651332,248.44671767017695,6.2796327481643335,"# generated using pymatgen data_Ti3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24610486 _cell_length_b 5.24610486 _cell_length_c 5.24610486 _cell_angle_alpha 50.46450734 _cell_angle_beta 62.56317218 _cell_angle_gamma 34.49109037 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Tc _chemical_formula_sum 'Ti3 Tc1' _cell_volume 62.37741781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27532995 0.50000000 0.77532995 1 Ti Ti1 1 0.50000003 1.00000021 0.49999983 1 Ti Ti2 1 0.72467012 0.50000021 0.22466991 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " Sc2Tc,agm001907151,0.6410365403749667,196.48485279685207,152.82819984819133,4.377774230578875,"# generated using pymatgen data_Sc2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95896082 _cell_length_b 5.95896082 _cell_length_c 5.95896082 _cell_angle_alpha 45.44164746 _cell_angle_beta 31.69928649 _cell_angle_gamma 31.69928649 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Tc _chemical_formula_sum 'Sc2 Tc1' _cell_volume 58.23408651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.13514211 0.13514211 1 Sc Sc1 1 0.00000000 0.86485812 0.86485812 1 Tc Tc2 1 0.00000000 0.50000012 0.50000012 1 " NInHf2,agm005125744,0.3331606142960043,350.1629618714941,223.56078208262403,0.2768846352126888,"# generated using pymatgen data_Hf2InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58848797 _cell_length_b 7.58848707 _cell_length_c 7.58848797 _cell_angle_alpha 24.44188416 _cell_angle_beta 24.44188161 _cell_angle_gamma 24.44188416 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2InN _chemical_formula_sum 'Hf2 In1 N1' _cell_volume 65.77289560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94389461 0.94389847 0.94389461 1 Hf Hf1 1 0.72294971 0.72295267 0.72294971 1 In In2 1 0.50050062 0.50050267 0.50050062 1 N N3 1 0.33264866 0.33265002 0.33264866 1 " Zr3Lu,agm001190945,1.4053708157622682,136.7048808408901,121.55380364751736,14.3236695023262,"# generated using pymatgen data_LuZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52376238 _cell_length_b 4.52376238 _cell_length_c 4.52376238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZr3 _chemical_formula_sum 'Lu1 Zr3' _cell_volume 92.57620104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.50000000 0.50000000 1 Zr Zr2 1 0.50000000 0.00000000 0.50000000 1 Zr Zr3 1 0.50000000 0.50000000 0.00000000 1 " GeTc2Ta,agm002215309,0.2185810099078219,258.0429225057824,232.41145435229564,0.0011200853061236,"# generated using pymatgen data_TaTc2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36900521 _cell_length_b 4.36900521 _cell_length_c 4.36900521 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2Ge _chemical_formula_sum 'Ta1 Tc2 Ge1' _cell_volume 58.97021214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Ge Ge3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti5Ru,agm003299288,1.1226427814342714,210.94258040383585,178.76583020408995,15.833186548913638,"# generated using pymatgen data_Ti5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01384306 _cell_length_b 3.01384306 _cell_length_c 10.45674852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Ru _chemical_formula_sum 'Ti5 Ru1' _cell_volume 94.98126110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64534443 1 Ti Ti1 1 0.50000000 0.50000000 0.81931278 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.18068728 1 Ti Ti4 1 0.00000000 0.00000000 0.35465563 1 Ru Ru5 1 0.50000000 0.50000000 0.50000003 1 " LiCFeY2,agm001615521,0.1917806607476104,393.64945265321336,243.5672767401032,3.732194205853824e-05,"# generated using pymatgen data_LiY2FeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93276451 _cell_length_b 4.93276451 _cell_length_c 3.63712458 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2FeC _chemical_formula_sum 'Li1 Y2 Fe1 C1' _cell_volume 88.49911791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000027 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Fe Fe3 1 0.00000000 0.00000000 0.50000027 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " CoCrRe2,subst522876,0.4963820771803511,266.11833039840604,233.73686591784235,2.818885414798767,"# generated using pymatgen data_CrCoRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73273363 _cell_length_b 3.73275292 _cell_length_c 3.62358731 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCoRe2 _chemical_formula_sum 'Cr1 Co1 Re2' _cell_volume 50.48879126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.50000000 1 Cr Cr3 1 0.00000000 0.50000000 0.50000000 1 " V3Ru,agm003188135,0.2529513270143086,344.85583876680744,316.50591529079554,0.0200287944439272,"# generated using pymatgen data_V3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17912514 _cell_length_b 4.17912514 _cell_length_c 4.17912514 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Ru _chemical_formula_sum 'V3 Ru1' _cell_volume 51.61086395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 V V1 1 -0.75000000 2.25000000 -0.75000000 1 V V2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Mg,agm003273446,0.2520572104665413,273.4588016288942,251.5033306950889,0.0151151046254941,"# generated using pymatgen data_Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17711776 _cell_length_b 3.17711776 _cell_length_c 3.17711776 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg _chemical_formula_sum Mg1 _cell_volume 22.67696545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " CTi2Sb,agm003614524,0.6537359873659787,328.00242234899747,207.0540974207888,6.28056255740485,"# generated using pymatgen data_Ti2SbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91907139 _cell_length_b 6.91907223 _cell_length_c 6.91907139 _cell_angle_alpha 26.78340820 _cell_angle_beta 26.78341452 _cell_angle_gamma 26.78340820 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SbC _chemical_formula_sum 'Ti2 Sb1 C1' _cell_volume 59.30938766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28042429 0.28042324 0.28042429 1 Ti Ti1 1 0.71957744 0.71957475 0.71957744 1 Sb Sb2 1 0.50000087 0.49999900 0.50000087 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " LiMoPt2,agm003192658,0.2612281519383929,260.16728901692704,222.3433866042493,0.0220563531428244,"# generated using pymatgen data_LiMoPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77520637 _cell_length_b 2.77520637 _cell_length_c 7.13826094 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoPt2 _chemical_formula_sum 'Li1 Mo1 Pt2' _cell_volume 54.97724667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000008 1 Pt Pt2 1 0.00000000 0.00000000 0.76351864 1 Pt Pt3 1 0.00000000 0.00000000 0.23648151 1 " HfNbRhZr,subst1676021,0.6575294817688212,197.89286467648276,181.6771299120728,5.5560798717678574,"# generated using pymatgen data_HfZrNbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65363567 _cell_length_b 4.65363567 _cell_length_c 4.65363567 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrNbRh _chemical_formula_sum 'Hf1 Zr1 Nb1 Rh1' _cell_volume 71.26267833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Nb Nb1 1 0.25000000 0.25000000 0.25000000 1 Hf Hf2 1 0.50000000 0.50000000 0.50000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 " Ti2PdHf,agm001116350,0.4429411541347132,221.1864346468296,178.09153481028488,1.2995301393740315,"# generated using pymatgen data_HfTi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11781210 _cell_length_b 3.11781210 _cell_length_c 6.96837551 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Pd _chemical_formula_sum 'Hf1 Ti2 Pd1' _cell_volume 67.73785209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Ti Ti1 1 0.00000000 0.00000000 0.77213740 1 Ti Ti2 1 0.00000000 0.00000000 0.22786247 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " AlScNi2,agm002250466,0.3645397412860359,254.14803513771952,218.2507313909236,0.5225820178921198,"# generated using pymatgen data_ScAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05389112 _cell_length_b 4.05388971 _cell_length_c 7.94734545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlNi2 _chemical_formula_sum 'Sc2 Al2 Ni4' _cell_volume 113.10887467 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.24999995 1 Sc Sc1 1 0.66666672 0.33333345 0.74999990 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.49999995 1 Ni Ni4 1 0.33333351 0.66666701 0.91725719 1 Ni Ni5 1 0.66666672 0.33333345 0.08274271 1 Ni Ni6 1 0.66666672 0.33333345 0.41725724 1 Ni Ni7 1 0.33333351 0.66666701 0.58274261 1 " Cr4Nb2Os4,subst1905504,1.1831580327398743,224.69249563785615,175.44315863538563,16.834487787713094,"# generated using pymatgen data_Nb(CrOs)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07901220 _cell_length_b 7.07901220 _cell_length_c 2.76747645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb(CrOs)2 _chemical_formula_sum 'Nb2 Cr4 Os4' _cell_volume 138.68492480 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35672195 0.85672195 0.00000000 1 Cr Cr1 1 0.85672195 0.64327805 0.00000000 1 Cr Cr2 1 0.64327805 0.14327805 0.00000000 1 Cr Cr3 1 0.14327805 0.35672195 0.00000000 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.50000000 0.50000000 0.00000000 1 Os Os6 1 0.15428461 0.65428461 0.50000000 1 Os Os7 1 0.65428461 0.84571539 0.50000000 1 Os Os8 1 0.84571539 0.34571539 0.50000000 1 Os Os9 1 0.34571539 0.15428461 0.50000000 1 " Mn4TcTa,agm003199931,0.7345312555018896,283.8456651183623,250.0789878414193,10.123055596863956,"# generated using pymatgen data_TaMn4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68281117 _cell_length_b 4.68281117 _cell_length_c 4.68281117 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn4Tc _chemical_formula_sum 'Ta1 Mn4 Tc1' _cell_volume 72.61142155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Mn Mn1 1 -0.37674730 1.62325270 -0.37674730 1 Mn Mn2 1 -0.37674730 1.62325270 -0.86975810 1 Mn Mn3 1 -0.37674730 1.13024190 -0.37674730 1 Mn Mn4 1 -0.86975810 1.62325270 -0.37674730 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " ScZrRhPd,agm001388405,0.7815256340039896,146.77220772855705,114.65495425645744,5.36116915113575,"# generated using pymatgen data_ZrScPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60617700 _cell_length_b 4.60617700 _cell_length_c 4.60617700 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScPdRh _chemical_formula_sum 'Zr1 Sc1 Pd1 Rh1' _cell_volume 69.10458612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Sc Sc1 1 0.75000000 0.75000000 0.75000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " HTi2HfAu,agm001611267,0.67118087212221,280.5783866448203,171.44120952524202,5.583949897771861,"# generated using pymatgen data_HfTi2HAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08400766 _cell_length_b 4.08400766 _cell_length_c 4.25542571 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2HAu _chemical_formula_sum 'Hf1 Ti2 H1 Au1' _cell_volume 70.97674988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 1 Ti Ti1 1 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 0.50000000 0.50000000 0.49999981 1 " Ti3Tc2Hf,agm003436022,0.6147427845394864,242.9820185199612,208.9902756526396,5.29281523520471,"# generated using pymatgen data_HfTi3Tc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11150854 _cell_length_b 3.11150854 _cell_length_c 9.88187730 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi3Tc2 _chemical_formula_sum 'Hf1 Ti3 Tc2' _cell_volume 95.67125069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.70188648 1 Ti Ti3 1 0.00000000 0.00000000 0.29811358 1 Tc Tc4 1 0.50000000 0.50000000 0.84202235 1 Tc Tc5 1 0.50000000 0.50000000 0.15797771 1 " Ni3Cu2Y,agm002226444,0.1973168101972478,221.0779315784703,184.45562139404103,6.807719163287948e-05,"# generated using pymatgen data_YCu2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89499713 _cell_length_b 4.89499542 _cell_length_c 3.89306464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCu2Ni3 _chemical_formula_sum 'Y1 Cu2 Ni3' _cell_volume 80.78429274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.00000000 1 Cu Cu2 1 0.33333351 0.66666701 0.00000000 1 Ni Ni3 1 0.00000012 0.50000023 0.50000013 1 Ni Ni4 1 0.50000012 0.50000023 0.50000013 1 Ni Ni5 1 0.50000000 0.00000000 0.50000013 1 " MoTa2Os,agm002703523,0.1514076984286912,257.30898270814595,234.07456827858263,8.230943796969762e-11,"# generated using pymatgen data_Ta2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48327114 _cell_length_b 4.48327114 _cell_length_c 4.48327114 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MoOs _chemical_formula_sum 'Ta2 Mo1 Os1' _cell_volume 63.71915650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " H2Sc2Ge,agm002925336,0.3709818444394597,350.02075762961533,175.7303274335062,0.4736081297909789,"# generated using pymatgen data_Sc2GeH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15735385 _cell_length_b 6.15735385 _cell_length_c 6.15735385 _cell_angle_alpha 44.67421401 _cell_angle_beta 31.17856694 _cell_angle_gamma 31.17856694 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GeH2 _chemical_formula_sum 'Sc2 Ge1 H2' _cell_volume 62.37787872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64357498 0.64357498 1 Sc Sc1 1 0.00000000 0.35642528 0.35642528 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 -0.50000000 0.75000006 0.25000006 1 H H4 1 0.50000000 0.25000006 -0.24999994 1 " ZnTcRh6,agm003774781,0.4254807315393127,247.77633524175425,234.3854723948208,1.3960242652237262,"# generated using pymatgen data_ZnTcRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77787018 _cell_length_b 3.77787018 _cell_length_c 7.58841137 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTcRh6 _chemical_formula_sum 'Zn1 Tc1 Rh6' _cell_volume 108.30410685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.50000005 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000005 1 Rh Rh4 1 0.50000000 0.00000000 0.25479108 1 Rh Rh5 1 0.50000000 0.00000000 0.74520902 1 Rh Rh6 1 0.00000000 0.50000000 0.25479108 1 Rh Rh7 1 0.00000000 0.50000000 0.74520902 1 " RhTiV2,subst1309808,0.4620001669569615,265.4385987642965,227.0930377992565,2.016128649468784,"# generated using pymatgen data_TiV2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98570184 _cell_length_b 2.98570184 _cell_length_c 6.16164107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Rh _chemical_formula_sum 'Ti1 V2 Rh1' _cell_volume 54.92742839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Rh Rh1 1 0.50000000 0.50000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.75130983 1 V V3 1 0.00000000 0.00000000 0.24869017 1 " Nb2S2,subst36144,1.017592499752524,278.25721988880247,218.39769977311173,16.733699461177356,"# generated using pymatgen data_NbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25574408 _cell_length_b 3.25574408 _cell_length_c 6.62664822 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbS _chemical_formula_sum 'Nb2 S2' _cell_volume 60.83101571 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 S S2 1 0.66666700 0.33333300 0.75000000 1 S S3 1 0.33333300 0.66666700 0.25000000 1 " CuRuRh2,agm001121066,0.4018148930940714,234.4872097033732,212.39472100665512,0.9286561315583306,"# generated using pymatgen data_CuRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68104510 _cell_length_b 2.68104510 _cell_length_c 7.25036636 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRuRh2 _chemical_formula_sum 'Cu1 Ru1 Rh2' _cell_volume 52.11565410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.49999993 1 Rh Rh2 1 0.00000000 0.00000000 0.75199364 1 Rh Rh3 1 0.00000000 0.00000000 0.24800625 1 " AlCuRh2,agm002134694,0.2433774306482624,235.93672993880787,198.54098710515203,0.0069859456504586,"# generated using pymatgen data_AlCuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16883057 _cell_length_b 4.16883057 _cell_length_c 4.16883057 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuRh2 _chemical_formula_sum 'Al1 Cu1 Rh2' _cell_volume 51.23039865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " Nb2MoTa,agm001146426,0.6047574969655493,225.3098072634229,191.3432906446357,4.614987312585566,"# generated using pymatgen data_TaNb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21881880 _cell_length_b 3.21881880 _cell_length_c 6.53028485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Mo _chemical_formula_sum 'Ta1 Nb2 Mo1' _cell_volume 67.65893906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Nb Nb1 1 0.00000000 0.00000000 0.75851705 1 Nb Nb2 1 0.00000000 0.00000000 0.24148290 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Cr2Ir2,subst457134,0.6754807343550019,246.0743554873516,193.8093416492668,6.396283698915547,"# generated using pymatgen data_CrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37771488 _cell_length_b 4.37771488 _cell_length_c 2.68455994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.62854022 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrIr _chemical_formula_sum 'Cr2 Ir2' _cell_volume 50.86564749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.30703600 0.30703600 0.99999900 1 Cr Cr1 1 0.69296400 0.69296400 0.99999900 1 Ir Ir2 1 0.20704848 0.79295152 0.50000100 1 Ir Ir3 1 0.79295052 0.20704848 0.50000100 1 " Tc3Re,agm003188207,0.8225936393100789,232.7563450137413,214.64215531711085,11.100464460421126,"# generated using pymatgen data_ReTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73020778 _cell_length_b 2.73020683 _cell_length_c 8.77371110 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc3 _chemical_formula_sum 'Re1 Tc3' _cell_volume 56.63764148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.49999997 1 Tc Tc2 1 0.33333351 0.66666701 0.25178853 1 Tc Tc3 1 0.33333351 0.66666701 0.74821141 1 " NSc2,agm002292035,0.2509798288863145,438.7166259239664,373.66998722299337,0.0210939402084682,"# generated using pymatgen data_Sc2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60105315 _cell_length_b 5.60105429 _cell_length_c 5.60105315 _cell_angle_alpha 33.11584630 _cell_angle_beta 33.11578594 _cell_angle_gamma 33.11584630 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2N _chemical_formula_sum 'Sc2 N1' _cell_volume 46.68249871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25712847 0.25712847 0.25712847 1 Sc Sc1 1 0.74287153 0.74287153 0.74287153 1 N N2 1 0.00000000 0.00000000 0.00000000 1 " CAlZr2,agm003633103,0.3168540325013929,361.74577274592696,238.0795430075933,0.1935260095808231,"# generated using pymatgen data_Zr2AlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46270059 _cell_length_b 7.46270068 _cell_length_c 7.46270059 _cell_angle_alpha 25.46729393 _cell_angle_beta 25.46728935 _cell_angle_gamma 25.46729393 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlC _chemical_formula_sum 'Zr2 Al1 C1' _cell_volume 67.64472132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27512902 0.27512902 0.27512902 1 Zr Zr1 1 0.72487105 0.72487105 0.72487105 1 Al Al2 1 0.50000003 0.50000003 0.50000003 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " BRh2Cd,agm005108774,0.3846336010462942,268.2536823167476,163.45763167363748,0.5536859963627693,"# generated using pymatgen data_CdBRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13345465 _cell_length_b 7.13345560 _cell_length_c 7.13345465 _cell_angle_alpha 24.18123253 _cell_angle_beta 24.18117824 _cell_angle_gamma 24.18123253 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBRh2 _chemical_formula_sum 'Cd1 B1 Rh2' _cell_volume 53.52987841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49964032 0.49964032 0.49964032 1 B B1 1 0.33350568 0.33350568 0.33350568 1 Rh Rh2 1 0.94236384 0.94236384 0.94236384 1 Rh Rh3 1 0.72446291 0.72446291 0.72446291 1 " LiMgZnY,agm001318405,0.2036854677140304,259.3787547071233,194.5350595546612,0.0001744689857264,"# generated using pymatgen data_LiYMgZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80861023 _cell_length_b 4.80861023 _cell_length_c 4.80861023 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYMgZn _chemical_formula_sum 'Li1 Y1 Mg1 Zn1' _cell_volume 78.62193522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Y Y1 1 -0.25000000 0.75000000 -0.25000000 1 Mg Mg2 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " Al2Ca,agm003272580,0.3446473460145042,293.5457921774326,273.47660794839953,0.4391986254162137,"# generated using pymatgen data_CaAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60749064 _cell_length_b 5.60749064 _cell_length_c 5.60749064 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2 _chemical_formula_sum 'Ca2 Al4' _cell_volume 124.67824340 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Ca Ca1 1 -0.50000000 1.50000000 -0.50000000 1 Al Al2 1 -0.12500000 0.37500000 -0.12500000 1 Al Al3 1 -0.62500000 0.87500000 -0.12500000 1 Al Al4 1 -0.12500000 0.87500000 -0.12500000 1 Al Al5 1 -0.12500000 0.87500000 -0.62500000 1 " IrZr4,subst221280,0.8751404087588958,170.5878953221593,140.28153155711635,8.240349425338087,"# generated using pymatgen data_Zr4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34595267 _cell_length_b 5.72970822 _cell_length_c 5.73115553 _cell_angle_alpha 94.88647995 _cell_angle_beta 106.97701130 _cell_angle_gamma 73.03058949 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Ir _chemical_formula_sum 'Zr4 Ir1' _cell_volume 100.51044159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Zr Zr1 1 0.21909636 0.19340967 0.63180349 1 Zr Zr2 1 0.58758502 0.63176870 0.80662612 1 Zr Zr3 1 0.78090364 0.80659033 0.36819651 1 Zr Zr4 1 0.41241498 0.36823130 0.19337388 1 " TiZnZr2,agm001229333,0.6334433805030689,207.56359353085037,186.5877114645735,5.148780115481598,"# generated using pymatgen data_Zr2TiZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23085010 _cell_length_b 4.23085010 _cell_length_c 4.10454653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiZn _chemical_formula_sum 'Zr2 Ti1 Zn1' _cell_volume 73.47176282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti2 1 0.50000000 0.50000000 0.49999990 1 Zn Zn3 1 0.00000000 0.00000000 0.49999990 1 " N2NaMo,agm002861116,0.9321531048972004,450.7856458805564,290.91019829084325,19.336726744327677,"# generated using pymatgen data_NaMoN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86535079 _cell_length_b 5.86535079 _cell_length_c 5.86535079 _cell_angle_alpha 76.15249766 _cell_angle_beta 51.70801404 _cell_angle_gamma 51.70801404 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMoN2 _chemical_formula_sum 'Na2 Mo2 N4' _cell_volume 120.82404646 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 -0.25000000 1 Na Na1 1 0.00000000 0.49999994 0.49999994 1 Mo Mo2 1 -0.50000000 0.75000000 0.25000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 -0.59993790 0.72493787 0.62499997 1 N N5 1 0.59993780 0.02506223 -0.87499997 1 N N6 1 0.09993790 0.87499992 0.27506202 1 N N7 1 -0.09993780 0.37499997 -0.02506223 1 " PTc2Re,agm003183883,0.7086230260538845,258.31360307685685,221.2443655860077,8.225234829857204,"# generated using pymatgen data_ReTc2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84828680 _cell_length_b 2.84828680 _cell_length_c 6.53807145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2P _chemical_formula_sum 'Re1 Tc2 P1' _cell_volume 53.04165865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Tc Tc1 1 0.00000000 0.00000000 0.78038960 1 Tc Tc2 1 0.00000000 0.00000000 0.21961045 1 P P3 1 0.50000000 0.50000000 0.00000000 1 " GaHfTiZr,subst1676206,1.076273703387243,141.3839403095612,94.6053500446943,7.966277569514576,"# generated using pymatgen data_HfZrTiGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70691169 _cell_length_b 4.70691169 _cell_length_c 4.70691169 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTiGa _chemical_formula_sum 'Hf1 Zr1 Ti1 Ga1' _cell_volume 73.73830524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.75000000 0.75000000 0.75000000 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.25000000 0.25000000 0.25000000 1 " LiMgPt2,agm003192649,0.2120419156647262,220.7811384861476,150.91361764949485,0.0003687513057974,"# generated using pymatgen data_LiMgPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60482084 _cell_length_b 4.60482084 _cell_length_c 4.60482084 _cell_angle_alpha 74.82166361 _cell_angle_beta 50.88254910 _cell_angle_gamma 50.88254910 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgPt2 _chemical_formula_sum 'Li1 Mg1 Pt2' _cell_volume 57.25091195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000027 0.50000027 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.25000011 -0.24999989 1 Pt Pt3 1 -0.50000000 0.75000011 0.25000011 1 " OSc2La2,agm003407289,0.343168937416495,189.6163619818949,148.14553919190277,0.2306880921702153,"# generated using pymatgen data_La2Sc2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22753791 _cell_length_b 5.22753791 _cell_length_c 4.19826706 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Sc2O _chemical_formula_sum 'La2 Sc2 O1' _cell_volume 114.72668450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 La La1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.50000000 0.49999975 1 Sc Sc3 1 0.00000000 0.00000000 0.49999975 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Rh2OsPt,agm003186642,0.4648734955570964,206.41905348344213,176.18257438700894,1.6084136462550669,"# generated using pymatgen data_OsPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69350987 _cell_length_b 2.69350987 _cell_length_c 7.70417895 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPtRh2 _chemical_formula_sum 'Os1 Pt1 Rh2' _cell_volume 55.89378318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.50000000 0.50000000 0.00000000 1 Pt Pt1 1 0.50000000 0.50000000 0.49999997 1 Rh Rh2 1 0.00000000 0.00000000 0.76125296 1 Rh Rh3 1 0.00000000 0.00000000 0.23874701 1 " BeMnOs,agm003161558,0.3112626193853378,353.3416529129666,255.71717964322872,0.1771201311846073,"# generated using pymatgen data_MnBeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65542013 _cell_length_b 4.65542013 _cell_length_c 4.65542013 _cell_angle_alpha 49.31756923 _cell_angle_beta 34.31680767 _cell_angle_gamma 34.31680767 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBeOs _chemical_formula_sum 'Mn1 Be1 Os1' _cell_volume 31.92240505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34259390 0.34259390 1 Be Be1 1 0.00000000 0.99273001 0.99273001 1 Os Os2 1 0.00000000 0.66467673 0.66467673 1 " HReTcW2,subst1454002,0.9421019602039016,226.55777519525947,148.01775384728026,10.02301217507838,"# generated using pymatgen data_ReTcHW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99579885 _cell_length_b 3.99579885 _cell_length_c 3.88681831 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTcHW2 _chemical_formula_sum 'Re1 Tc1 H1 W2' _cell_volume 62.05852873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Tc Tc1 1 0.00000000 0.00000000 0.50000000 1 W W2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MnZr2Pd,agm001148266,0.5661377512332872,197.62360545587967,150.08217875808688,2.940456531490695,"# generated using pymatgen data_Zr2MnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17131668 _cell_length_b 3.17131668 _cell_length_c 6.66451248 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MnPd _chemical_formula_sum 'Zr2 Mn1 Pd1' _cell_volume 67.02666451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76963336 1 Zr Zr1 1 0.00000000 0.00000000 0.23036673 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000005 1 " Al4ScHf,agm001170357,0.1466504437010104,304.0261527898253,254.21693823929576,3.4520530647887576e-12,"# generated using pymatgen data_HfScAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27278272 _cell_length_b 5.27278272 _cell_length_c 5.27278272 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScAl4 _chemical_formula_sum 'Hf1 Sc1 Al4' _cell_volume 103.65843037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.87540470 1.62513490 -0.37486510 1 Al Al3 1 -0.37486510 1.12459530 -0.37486510 1 Al Al4 1 -0.37486510 1.62513490 -0.87540470 1 Al Al5 1 -0.37486510 1.62513490 -0.37486510 1 " C2VLu,agm002202039,0.3582986294364569,631.9038837029957,498.2689434601386,1.0606414934778272,"# generated using pymatgen data_LuVC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30460054 _cell_length_b 3.30459938 _cell_length_c 9.38907401 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuVC2 _chemical_formula_sum 'Lu2 V2 C4' _cell_volume 88.79553544 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Lu Lu1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.66666672 0.33333345 0.74999995 1 V V3 1 0.33333351 0.66666701 0.24999998 1 C C4 1 0.66666672 0.33333345 0.16508551 1 C C5 1 0.33333351 0.66666701 0.66508548 1 C C6 1 0.66666672 0.33333345 0.33491445 1 C C7 1 0.33333351 0.66666701 0.83491442 1 " Nb6SbSi,subst18462,0.8436450869123031,231.346369395042,207.7161057557396,11.316648321624594,"# generated using pymatgen data_Nb6SiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15781022 _cell_length_b 5.15781022 _cell_length_c 5.15781022 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiSb _chemical_formula_sum 'Nb6 Si1 Sb1' _cell_volume 137.21325773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.75585640 1 Nb Nb1 1 0.50000000 0.24414360 0.00000000 1 Nb Nb2 1 0.75585640 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24414360 1 Nb Nb4 1 0.50000000 0.75585640 0.00000000 1 Nb Nb5 1 0.24414360 0.00000000 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Sb Sb7 1 0.50000000 0.50000000 0.50000000 1 " Ti2MnOs,agm002744500,0.2573063024228409,320.83860279471105,290.6746621482679,0.023443424798658,"# generated using pymatgen data_Ti2MnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25590711 _cell_length_b 4.25590711 _cell_length_c 4.25590711 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnOs _chemical_formula_sum 'Ti2 Mn1 Os1' _cell_volume 54.50814757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Ti Ti1 1 0.25000000 0.25000000 0.25000000 1 Mn Mn2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " ScYLu,agm001831439,0.5665109127586658,156.88928888753784,132.7848263196179,2.6023487174961155,"# generated using pymatgen data_YLuSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48906271 _cell_length_b 7.48906271 _cell_length_c 7.48906271 _cell_angle_alpha 37.25567869 _cell_angle_beta 26.10736677 _cell_angle_gamma 26.10736677 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLuSc _chemical_formula_sum 'Y1 Lu1 Sc1' _cell_volume 81.22078252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33036625 0.33036625 1 Lu Lu1 1 0.00000000 0.00552811 0.00552811 1 Sc Sc2 1 0.00000000 0.66410564 0.66410564 1 " H3RhTa,agm003712402,0.413792319622448,736.1407065444957,338.58791602096386,1.7475675862953708,"# generated using pymatgen data_TaH3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03825427 _cell_length_b 5.03825427 _cell_length_c 5.03825427 _cell_angle_alpha 49.26301368 _cell_angle_beta 34.28011368 _cell_angle_gamma 34.28011368 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaH3Rh _chemical_formula_sum 'Ta1 H3 Rh1' _cell_volume 40.38803563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93667293 0.93667293 1 H H1 1 0.50000000 0.79201181 0.29201181 1 H H2 1 0.50000000 0.29201181 0.79201181 1 H H3 1 0.00000000 0.43888189 0.43888189 1 Rh Rh4 1 0.00000000 0.63065252 0.63065252 1 " SnTi3V8,subst2320166,1.362932193236874,216.0043566313047,176.27702937787166,20.233151763120617,"# generated using pymatgen data_Ti3V8Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02153554 _cell_length_b 5.02153553 _cell_length_c 8.01417819 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3V8Sn _chemical_formula_sum 'Ti3 V8 Sn1' _cell_volume 175.00993632 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43217232 1 Ti Ti1 1 0.66666700 0.33333300 0.06208080 1 Ti Ti2 1 0.00000000 0.00000000 0.94414228 1 V V3 1 0.33333300 0.66666700 0.49287337 1 V V4 1 0.33333300 0.66666700 0.99627123 1 V V5 1 0.50423925 0.00847750 0.75572809 1 V V6 1 0.50423925 0.49576075 0.75572809 1 V V7 1 0.99152250 0.49576075 0.75572809 1 V V8 1 0.16466687 0.32933474 0.24679798 1 V V9 1 0.16466787 0.83533313 0.24679798 1 V V10 1 0.67066426 0.83533313 0.24679798 1 Sn Sn11 1 0.00000000 0.00000000 0.56493477 1 " Li2YTl,agm002691957,0.1795708088501859,213.97902188389637,132.13437391164106,1.816141646648952e-06,"# generated using pymatgen data_Li2YTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77950913 _cell_length_b 4.77950913 _cell_length_c 4.77950913 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2YTl _chemical_formula_sum 'Li2 Y1 Tl1' _cell_volume 77.20312646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Li Li1 1 0.25000000 0.25000000 0.25000000 1 Y Y2 1 0.50000000 0.50000000 0.50000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 " SiRu2W,agm003186703,0.7821767951764292,192.0220996002,152.96205914663088,7.161016534234014,"# generated using pymatgen data_SiRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84508634 _cell_length_b 2.84508634 _cell_length_c 6.60492198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiRu2W _chemical_formula_sum 'Si1 Ru2 W1' _cell_volume 53.46364835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ru Ru1 1 0.00000000 0.00000000 0.78088704 1 Ru Ru2 1 0.00000000 0.00000000 0.21911283 1 W W3 1 0.50000000 0.50000000 0.49999996 1 " Al5ScTi2,agm002329048,0.2507632195912274,331.3507152138868,299.91415369949834,0.0167105676283679,"# generated using pymatgen data_ScTi2Al5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.72423160 _cell_length_b 8.72423160 _cell_length_c 8.72423160 _cell_angle_alpha 37.68564460 _cell_angle_beta 26.40301484 _cell_angle_gamma 26.40301484 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTi2Al5 _chemical_formula_sum 'Sc1 Ti2 Al5' _cell_volume 131.10606456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti1 1 0.00000000 0.24258664 0.24258664 1 Ti Ti2 1 0.00000000 0.75741353 0.75741353 1 Al Al3 1 0.00000000 0.50000007 0.50000007 1 Al Al4 1 0.50000000 0.12912253 -0.37087747 1 Al Al5 1 -0.50000000 0.62912253 0.12912253 1 Al Al6 1 -0.50000000 0.87087754 0.37087754 1 Al Al7 1 0.50000000 0.37087754 -0.12912246 1 " Mo8Ru2Si2,subst55420,0.9193797563137396,227.9562619766536,184.95319510372656,11.90711396667638,"# generated using pymatgen data_SiMo4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97871984 _cell_length_b 5.97871984 _cell_length_c 4.98816152 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMo4Ru _chemical_formula_sum 'Si2 Mo8 Ru2' _cell_volume 178.30228710 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Si Si1 1 0.50000000 0.50000000 0.25000000 1 Mo Mo2 1 0.35049998 0.15539674 0.50000000 1 Mo Mo3 1 0.64950002 0.84460326 0.50000000 1 Mo Mo4 1 0.15539674 0.64950002 0.50000000 1 Mo Mo5 1 0.84460326 0.35049998 0.50000000 1 Mo Mo6 1 0.35049998 0.84460326 0.00000000 1 Mo Mo7 1 0.84460326 0.64950002 0.00000000 1 Mo Mo8 1 0.15539674 0.35049998 0.00000000 1 Mo Mo9 1 0.64950002 0.15539674 0.00000000 1 Ru Ru10 1 0.00000000 0.00000000 0.75000000 1 Ru Ru11 1 0.00000000 0.00000000 0.25000000 1 " BC2Sc2,agm002200254,0.3407762542536071,622.0315418247009,470.1260337446111,0.6943084961184218,"# generated using pymatgen data_Sc2BC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79582429 _cell_length_b 5.79582429 _cell_length_c 5.79582429 _cell_angle_alpha 47.41870656 _cell_angle_beta 33.03709231 _cell_angle_gamma 33.03709231 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BC2 _chemical_formula_sum 'Sc2 B1 C2' _cell_volume 57.64241599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65143794 0.65143794 1 Sc Sc1 1 0.00000000 0.34856213 0.34856213 1 B B2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.86017027 0.86017027 1 C C4 1 0.00000000 0.13982980 0.13982980 1 " Mn4WRe,agm003195949,0.5587640146456687,307.55393777049585,264.10730614399307,4.940518427612482,"# generated using pymatgen data_Mn4ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64299866 _cell_length_b 4.64299866 _cell_length_c 4.64299866 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4ReW _chemical_formula_sum 'Mn4 Re1 W1' _cell_volume 70.77513010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62553280 0.12482240 0.12482240 1 Mn Mn1 1 0.12482240 0.12482240 0.12482240 1 Mn Mn2 1 0.12482240 0.12482240 0.62553280 1 Mn Mn3 1 0.12482240 0.62553280 0.12482240 1 Re Re4 1 0.50000000 0.50000000 0.50000000 1 W W5 1 0.75000000 0.75000000 0.75000000 1 " SiCoHf,agm002355633,0.2657832549620423,311.99118434838465,237.300225879549,0.0295614060085706,"# generated using pymatgen data_HfCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69007862 _cell_length_b 3.69007862 _cell_length_c 6.29066152 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCoSi _chemical_formula_sum 'Hf2 Co2 Si2' _cell_volume 85.65792627 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83130271 1 Hf Hf1 1 0.50000000 0.00000000 0.16869699 1 Co Co2 1 0.50000000 0.50000000 0.49999988 1 Co Co3 1 0.00000000 0.00000000 0.49999988 1 Si Si4 1 0.00000000 0.50000000 0.28018337 1 Si Si5 1 0.50000000 0.00000000 0.71981634 1 " Li2SiOs,agm002283423,0.3961410785754048,320.1406377335553,187.18952775627025,0.7563040084637747,"# generated using pymatgen data_Li2SiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07635566 _cell_length_b 4.07635566 _cell_length_c 4.07635566 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiOs _chemical_formula_sum 'Li2 Si1 Os1' _cell_volume 47.89621654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Li Li1 1 -0.25000000 0.75000000 -0.25000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " PZr2Te,agm003192884,0.3898319333010792,227.25053441174825,184.26669643501643,0.6760874318331479,"# generated using pymatgen data_Zr2TeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97843527 _cell_length_b 6.97843603 _cell_length_c 6.97843527 _cell_angle_alpha 31.97329315 _cell_angle_beta 31.97325929 _cell_angle_gamma 31.97329315 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TeP _chemical_formula_sum 'Zr2 Te1 P1' _cell_volume 84.66058257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72974462 0.72974462 0.72974462 1 Zr Zr1 1 0.27025548 0.27025548 0.27025548 1 Te Te2 1 0.50000004 0.50000004 0.50000004 1 P P3 1 0.00000000 0.00000000 0.00000000 1 " Li3Al,agm003162158,0.6313134864937793,263.18549908850935,187.8825227653215,5.160897250557124,"# generated using pymatgen data_Li3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30440755 _cell_length_b 5.30440883 _cell_length_c 5.30440755 _cell_angle_alpha 116.96993756 _cell_angle_beta 116.96991356 _cell_angle_gamma 116.96993756 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Al _chemical_formula_sum 'Li3 Al1' _cell_volume 66.14050881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000216 0.25000227 0.75000380 1 Li Li1 1 0.75000380 0.25000227 0.25000216 1 Li Li2 1 0.25000227 0.75000369 0.25000227 1 Al Al3 1 -0.25000862 -0.25000862 -0.25000862 1 " B4WOs,agm003202641,0.3281692717999351,611.2374969062625,402.5280729596124,0.441109651349431,"# generated using pymatgen data_B4OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90527707 _cell_length_b 2.90527605 _cell_length_c 7.51011217 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural B4OsW _chemical_formula_sum 'B4 Os1 W1' _cell_volume 54.89742382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.70739674 1 B B1 1 0.00000000 0.00000000 0.80004398 1 B B2 1 0.00000000 0.00000000 0.19995625 1 B B3 1 0.33333351 0.66666701 0.29260345 1 Os Os4 1 0.33333351 0.66666701 0.00000000 1 W W5 1 0.00000000 0.00000000 0.50000012 1 " ZrHf,agm004451102,1.0809081271318233,150.51559231372883,130.8420994524826,10.938722725684531,"# generated using pymatgen data_HfZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15214670 _cell_length_b 3.15214670 _cell_length_c 4.41293288 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr _chemical_formula_sum 'Hf1 Zr1' _cell_volume 43.84702836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.50000000 0.49999993 1 " RuRe3,agm003185976,0.6357047964701874,220.9557051181748,203.08436775419943,5.656815754558015,"# generated using pymatgen data_Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73887465 _cell_length_b 4.38107102 _cell_length_c 4.74401847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Ru _chemical_formula_sum 'Re3 Ru1' _cell_volume 56.92444710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00021656 1 Re Re1 1 0.50000000 0.00000000 0.49921385 1 Re Re2 1 0.50000000 0.50000013 0.83071852 1 Ru Ru3 1 0.00000000 0.50000013 0.33636015 1 " Zr2NbIn,agm001149898,0.8620396308254271,168.5081244835325,139.2690244470913,7.94622049320204,"# generated using pymatgen data_Zr2NbIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52860019 _cell_length_b 3.52860019 _cell_length_c 6.62735690 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbIn _chemical_formula_sum 'Zr2 Nb1 In1' _cell_volume 82.51734876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76814011 1 Zr Zr1 1 0.00000000 0.00000000 0.23185983 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.49999995 1 " ScZn2Zr,agm003193008,0.3609927879907158,205.5495364779996,158.91542637402128,0.3563020866577477,"# generated using pymatgen data_ZrScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25381593 _cell_length_b 3.25381593 _cell_length_c 6.74816044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScZn2 _chemical_formula_sum 'Zr1 Sc1 Zn2' _cell_volume 71.44492132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.50000000 0.50000000 0.50000010 1 Zn Zn2 1 0.00000000 0.00000000 0.74339662 1 Zn Zn3 1 0.00000000 0.00000000 0.25660367 1 " Mg2Ge2Ba,agm002343405,0.4215432236375653,193.3497713852641,151.98156020031468,0.8645319940391676,"# generated using pymatgen data_Ba(MgGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55335061 _cell_length_b 6.55335061 _cell_length_c 6.55335061 _cell_angle_alpha 59.91405437 _cell_angle_beta 41.35335053 _cell_angle_gamma 41.35335053 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(MgGe)2 _chemical_formula_sum 'Ba1 Mg2 Ge2' _cell_volume 121.60443378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000004 -0.24999996 1 Mg Mg2 1 -0.50000000 0.75000004 0.25000004 1 Ge Ge3 1 0.00000000 0.61443259 0.61443259 1 Ge Ge4 1 0.00000000 0.38556761 0.38556761 1 " Al2TiGa,agm001196561,0.4030430303608384,307.1429944844061,270.87941471535305,1.205436462655871,"# generated using pymatgen data_TiAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93841619 _cell_length_b 3.93841619 _cell_length_c 3.90837789 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Ga _chemical_formula_sum 'Ti1 Al2 Ga1' _cell_volume 60.62332661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000020 1 " RhPd2Pt,agm001221384,0.3610460761315215,204.1625679518192,183.93311593955505,0.4122896256916813,"# generated using pymatgen data_Pd2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86956230 _cell_length_b 3.86956230 _cell_length_c 3.83841619 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd2PtRh _chemical_formula_sum 'Pd2 Pt1 Rh1' _cell_volume 57.47457233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pd Pd1 1 0.50000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.50000000 0.50000020 1 Rh Rh3 1 0.00000000 0.00000000 0.50000020 1 " TiMoTa2,agm001228967,0.971712719900953,207.1245571218473,172.8123353327492,12.232279922139108,"# generated using pymatgen data_Ta2TiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53901274 _cell_length_b 4.53901274 _cell_length_c 3.21341677 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiMo _chemical_formula_sum 'Ta2 Ti1 Mo1' _cell_volume 66.20485810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ta Ta1 1 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.49999986 1 Mo Mo3 1 0.50000000 0.50000000 0.49999986 1 " BeRh2Os,agm003172752,0.3255121540195183,252.2469468381481,211.53464718947464,0.216472007468619,"# generated using pymatgen data_BeOsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70232226 _cell_length_b 2.70232226 _cell_length_c 6.59687398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeOsRh2 _chemical_formula_sum 'Be1 Os1 Rh2' _cell_volume 48.17397307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Os Os1 1 0.50000000 0.50000000 0.50000008 1 Rh Rh2 1 0.00000000 0.00000000 0.78340905 1 Rh Rh3 1 0.00000000 0.00000000 0.21659111 1 " HMo2RuIr,agm001614759,0.5370985079902577,324.9161976853825,233.42475428501223,3.81338818299016,"# generated using pymatgen data_Mo2HIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93961689 _cell_length_b 3.93961689 _cell_length_c 3.84785534 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2HIrRu _chemical_formula_sum 'Mo2 H1 Ir1 Ru1' _cell_volume 59.72095145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.50000000 0.50000000 0.50000010 1 Ru Ru4 1 0.00000000 0.00000000 0.50000010 1 " MgSc3Zn2,agm002221136,0.2936288205216459,238.65007190433136,199.4689810218292,0.0783764052047036,"# generated using pymatgen data_MgSc3Zn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33729681 _cell_length_b 3.33729681 _cell_length_c 10.52743271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc3Zn2 _chemical_formula_sum 'Mg1 Sc3 Zn2' _cell_volume 117.24980821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.69461401 1 Sc Sc3 1 0.00000000 0.00000000 0.30538612 1 Zn Zn4 1 0.50000000 0.50000000 0.84358767 1 Zn Zn5 1 0.50000000 0.50000000 0.15641245 1 " VTcTa2,agm001230491,0.4175962686757845,267.4410269221571,225.86180202085373,1.2216099680343595,"# generated using pymatgen data_Ta2VTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43679634 _cell_length_b 4.43679634 _cell_length_c 3.13728088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VTc _chemical_formula_sum 'Ta2 V1 Tc1' _cell_volume 61.75788168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ta Ta1 1 0.50000000 0.00000000 0.00000000 1 V V2 1 0.50000000 0.50000000 0.49999972 1 Tc Tc3 1 0.00000000 0.00000000 0.49999972 1 " GaRu2Sn,agm001120949,0.3564004488168169,192.966303200538,172.15753962670527,0.3527399884325224,"# generated using pymatgen data_GaSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09680482 _cell_length_b 3.09680482 _cell_length_c 6.18721164 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSnRu2 _chemical_formula_sum 'Ga1 Sn1 Ru2' _cell_volume 59.33659768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.50000000 0.50000000 0.50000010 1 Ru Ru2 1 0.00000000 0.00000000 0.76310864 1 Ru Ru3 1 0.00000000 0.00000000 0.23689166 1 " Al2ScHg,agm003168833,0.2508376717515924,265.55678306427427,205.45500939703703,0.0115052637252586,"# generated using pymatgen data_ScAl2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19317162 _cell_length_b 4.19317162 _cell_length_c 4.09163397 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Hg _chemical_formula_sum 'Sc1 Al2 Hg1' _cell_volume 71.94192463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Al Al1 1 0.50000000 0.00000000 0.00000000 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000020 1 " Zn2Nb,agm001630899,0.2302403950365746,240.9357051770968,225.66270323203116,0.0030576393782087,"# generated using pymatgen data_NbZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96993214 _cell_length_b 4.96993214 _cell_length_c 4.96993214 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn2 _chemical_formula_sum 'Nb2 Zn4' _cell_volume 86.80332865 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Nb Nb1 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn2 1 -0.12500000 0.87500000 -0.62500000 1 Zn Zn3 1 -0.62500000 0.87500000 -0.12500000 1 Zn Zn4 1 -0.12500000 0.37500000 -0.12500000 1 Zn Zn5 1 -0.12500000 0.87500000 -0.12500000 1 " VRuTa2,agm002749210,0.2383384673167446,264.565642194922,220.11011556736057,0.0054941225723262,"# generated using pymatgen data_Ta2VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41709095 _cell_length_b 4.41709095 _cell_length_c 4.41709095 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VRu _chemical_formula_sum 'Ta2 V1 Ru1' _cell_volume 60.93881814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Ta Ta1 1 -0.75000000 2.25000000 -0.75000000 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " TcRuRe2,agm003184284,0.85672429561551,213.97428626862165,200.5422153427607,11.230496737280486,"# generated using pymatgen data_Re2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70278503 _cell_length_b 4.70278503 _cell_length_c 4.70278503 _cell_angle_alpha 70.53288502 _cell_angle_beta 48.19228173 _cell_angle_gamma 48.19228173 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcRu _chemical_formula_sum 'Re2 Tc1 Ru1' _cell_volume 56.61890941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999970 0.74999970 1 Re Re1 1 0.50000000 0.74999970 0.24999970 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 1.00000000 0.49999960 0.49999960 1 " MgYHg2,agm002698530,0.315198862456564,144.28135234088748,103.51615341891588,0.0803085958382038,"# generated using pymatgen data_YMgHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99422459 _cell_length_b 4.99422459 _cell_length_c 4.99422459 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgHg2 _chemical_formula_sum 'Y1 Mg1 Hg2' _cell_volume 88.08241411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Hg Hg2 1 0.75000000 0.75000000 0.75000000 1 Hg Hg3 1 0.25000000 0.25000000 0.25000000 1 " CaInHg2,agm002657027,0.5619634053359156,109.40048176438958,81.14008389172467,1.551265983305695,"# generated using pymatgen data_CaInHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10044817 _cell_length_b 5.10044817 _cell_length_c 5.10044817 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaInHg2 _chemical_formula_sum 'Ca1 In1 Hg2' _cell_volume 93.82315195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 0.75000000 0.75000000 0.75000000 1 Hg Hg3 1 0.25000000 0.25000000 0.25000000 1 " CuNb2Ta,agm001130109,0.7392851687622038,191.58325390769605,160.51477764182056,6.608396836258152,"# generated using pymatgen data_TaNb2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30408142 _cell_length_b 3.30408142 _cell_length_c 5.92556935 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Cu _chemical_formula_sum 'Ta1 Nb2 Cu1' _cell_volume 64.68916803 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Nb Nb1 1 0.00000000 0.00000000 0.75981067 1 Nb Nb2 1 0.00000000 0.00000000 0.24018944 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " NbRh2In,agm002166882,0.2965545315773186,205.59366656200476,187.30843964238835,0.0813910084126761,"# generated using pymatgen data_NbInRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71820339 _cell_length_b 4.71820339 _cell_length_c 4.71820339 _cell_angle_alpha 76.37282807 _cell_angle_beta 51.84423344 _cell_angle_gamma 51.84423344 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbInRh2 _chemical_formula_sum 'Nb1 In1 Rh2' _cell_volume 63.10640165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.50000028 0.50000028 1 Rh Rh2 1 0.50000000 0.25000011 -0.24999989 1 Rh Rh3 1 -0.50000000 0.75000011 0.25000011 1 " CrHfV4,subst1675244,0.7172342743816145,243.85891892173848,192.46081778547955,7.387081593277581,"# generated using pymatgen data_HfV4Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94393919 _cell_length_b 4.94393919 _cell_length_c 4.94393919 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfV4Cr _chemical_formula_sum 'Hf1 V4 Cr1' _cell_volume 85.44848448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.62521284 0.62521184 0.12436249 1 V V3 1 0.62521284 0.12436249 0.62521184 1 V V4 1 0.62521284 0.62521184 0.62521184 1 V V5 1 0.12436349 0.62521184 0.62521184 1 " GeIrNb6,subst74061,1.0397609490821509,202.46399548064255,173.2408026923386,13.664420864230443,"# generated using pymatgen data_Nb6GeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10939078 _cell_length_b 5.10939078 _cell_length_c 5.10939078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GeIr _chemical_formula_sum 'Nb6 Ge1 Ir1' _cell_volume 133.38511244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.74718296 1 Nb Nb1 1 0.50000000 0.25281704 0.00000000 1 Nb Nb2 1 0.74718296 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25281704 1 Nb Nb4 1 0.50000000 0.74718296 0.00000000 1 Nb Nb5 1 0.25281704 0.00000000 0.50000000 1 Ge Ge6 1 0.00000000 0.00000000 0.00000000 1 Ir Ir7 1 0.50000000 0.50000000 0.50000000 1 " Li2ZnRh,agm003186587,0.1908061297848338,321.8459308897638,210.14361671357736,2.7252863055538626e-05,"# generated using pymatgen data_Li2ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18051074 _cell_length_b 4.18051074 _cell_length_c 4.18051074 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ZnRh _chemical_formula_sum 'Li2 Zn1 Rh1' _cell_volume 51.66221636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Li Li1 1 0.00000000 0.00000000 1.00000000 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.25000000 0.25000000 0.25000000 1 " H3CoY,agm002487767,0.3337199414771016,638.5726669535004,303.042058825011,0.3804677907454642,"# generated using pymatgen data_YCoH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45755392 _cell_length_b 3.45755392 _cell_length_c 3.45755392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCoH3 _chemical_formula_sum 'Y1 Co1 H3' _cell_volume 41.33394759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.00000000 0.50000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.50000000 0.00000000 0.00000000 1 " ZnTaPt2,agm003190093,0.23544262550855,184.61070768264443,168.6560701247231,0.0034128197271973,"# generated using pymatgen data_TaZnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82343822 _cell_length_b 2.82343822 _cell_length_c 7.50107351 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnPt2 _chemical_formula_sum 'Ta1 Zn1 Pt2' _cell_volume 59.79708334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zn Zn1 1 0.50000000 0.50000000 0.49999992 1 Pt Pt2 1 0.00000000 0.00000000 0.74044053 1 Pt Pt3 1 0.00000000 0.00000000 0.25955932 1 " TiNbRe2,agm002746058,0.2720115711114567,276.9666890976752,247.2321615922478,0.0411543090157416,"# generated using pymatgen data_TiNbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42739375 _cell_length_b 4.42739375 _cell_length_c 4.42739375 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbRe2 _chemical_formula_sum 'Ti1 Nb1 Re2' _cell_volume 61.36623040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.50000000 1.50000000 -0.50000000 1 Re Re2 1 -0.25000000 0.75000000 -0.25000000 1 Re Re3 1 -0.75000000 2.25000000 -0.75000000 1 " OScLa3,agm002558744,0.4429221155237104,170.9921128292815,136.67509051458276,0.9971860800446466,"# generated using pymatgen data_La3ScO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03278006 _cell_length_b 5.03278006 _cell_length_c 5.03278006 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3ScO _chemical_formula_sum 'La3 Sc1 O1' _cell_volume 127.47465752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 La La1 1 0.00000000 0.00000000 0.50000000 1 La La2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Mg2AlPd3,agm003434566,0.2531831051303268,225.58114899433704,161.48231589351244,0.0103648639310749,"# generated using pymatgen data_Mg2AlPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39345091 _cell_length_b 4.39344937 _cell_length_c 5.35128032 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AlPd3 _chemical_formula_sum 'Mg2 Al1 Pd3' _cell_volume 89.45398393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.33737908 1 Mg Mg1 1 0.33333351 0.66666701 0.66262109 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 0.50000008 1 Pd Pd4 1 0.66666672 0.33333345 0.84508343 1 Pd Pd5 1 0.33333351 0.66666701 0.15491674 1 " V2RuW,agm001100172,0.3506187040840624,307.65273872376616,286.2603489577499,0.5216993194638975,"# generated using pymatgen data_V2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25512506 _cell_length_b 4.25512506 _cell_length_c 4.25512506 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RuW _chemical_formula_sum 'V2 Ru1 W1' _cell_volume 54.47810458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 V V1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " HCr2MnRu,subst1116897,1.633775598314926,235.0426186989112,121.80189654066504,17.66567242957447,"# generated using pymatgen data_MnCr2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65027636 _cell_length_b 3.65027636 _cell_length_c 3.67470202 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr2HRu _chemical_formula_sum 'Mn1 Cr2 Ru1 H1' _cell_volume 48.96363128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Mn Mn1 1 0.50000000 0.50000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Cr Cr3 1 0.00000000 0.50000000 0.00000000 1 Cr Cr4 1 0.50000000 0.00000000 0.00000000 1 " V6MnGe,agm003762221,0.4725606642029226,333.44847944476965,310.310341186699,3.0411336706727314,"# generated using pymatgen data_MnV6Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65401618 _cell_length_b 4.65401618 _cell_length_c 4.65401618 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV6Ge _chemical_formula_sum 'Mn1 V6 Ge1' _cell_volume 100.80536956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.50000000 0.24067960 1 V V2 1 0.75932040 0.00000000 0.50000000 1 V V3 1 0.50000000 0.24067960 0.00000000 1 V V4 1 0.24067960 0.00000000 0.50000000 1 V V5 1 0.00000000 0.50000000 0.75932040 1 V V6 1 0.50000000 0.75932040 0.00000000 1 Ge Ge7 1 0.50000000 0.50000000 0.50000000 1 " AlRu2Sn,agm002197494,0.2409479018184449,241.10022061862097,215.37865680156128,0.0064410938369065,"# generated using pymatgen data_AlSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36497262 _cell_length_b 4.36497262 _cell_length_c 4.36497262 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSnRu2 _chemical_formula_sum 'Al1 Sn1 Ru2' _cell_volume 58.80707439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " MgSc2Pd,agm001144879,0.4624384014739002,190.68497120572223,126.25431314845962,1.1284170564505205,"# generated using pymatgen data_MgSc2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37596326 _cell_length_b 3.37596326 _cell_length_c 6.96829201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Pd _chemical_formula_sum 'Mg1 Sc2 Pd1' _cell_volume 79.41851550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Sc Sc1 1 0.00000000 0.00000000 0.78019466 1 Sc Sc2 1 0.00000000 0.00000000 0.21980558 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " ScZn2Y,agm002184943,0.4135684056807712,192.7743081609554,159.18715106268348,0.8175456129004597,"# generated using pymatgen data_YScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82970265 _cell_length_b 4.82970265 _cell_length_c 4.82970265 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScZn2 _chemical_formula_sum 'Y1 Sc1 Zn2' _cell_volume 79.66107857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn3 1 -0.25000000 0.75000000 -0.25000000 1 " InNb6Si,subst18461,1.79589416700272,174.9928299905522,122.87930520793653,19.39911213395179,"# generated using pymatgen data_Nb6InSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16944778 _cell_length_b 5.16944778 _cell_length_c 5.16944778 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6InSi _chemical_formula_sum 'Nb6 In1 Si1' _cell_volume 138.14413670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.75961217 1 Nb Nb1 1 0.50000000 0.24038783 0.00000000 1 Nb Nb2 1 0.75961217 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24038783 1 Nb Nb4 1 0.50000000 0.75961217 0.00000000 1 Nb Nb5 1 0.24038783 0.00000000 0.50000000 1 In In6 1 0.50000000 0.50000000 0.50000000 1 Si Si7 1 0.00000000 0.00000000 0.00000000 1 " BeOs2,agm002257452,0.423879614616432,332.13426196148254,260.3557782306332,1.524383952001906,"# generated using pymatgen data_BeOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00159220 _cell_length_b 5.00159220 _cell_length_c 5.00159220 _cell_angle_alpha 46.24300956 _cell_angle_beta 32.24218562 _cell_angle_gamma 32.24218562 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeOs2 _chemical_formula_sum 'Be1 Os2' _cell_volume 35.48718358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.34362444 0.34362444 1 Os Os2 1 0.00000000 0.65637547 0.65637547 1 " HMo2OsIr,agm001614756,0.593917239030049,318.42939256829953,224.25820128468584,5.132653216884816,"# generated using pymatgen data_Mo2HIrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94226384 _cell_length_b 3.94226384 _cell_length_c 3.87589583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2HIrOs _chemical_formula_sum 'Mo2 H1 Ir1 Os1' _cell_volume 60.23701857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.50000000 0.50000000 0.49999980 1 Os Os4 1 0.00000000 0.00000000 0.49999980 1 " SiZnSr,agm003160604,0.2979532564533871,245.68713480871543,203.42794098731923,0.0927327211518939,"# generated using pymatgen data_SrZnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18645584 _cell_length_b 4.18645437 _cell_length_c 4.58869470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZnSi _chemical_formula_sum 'Sr1 Zn1 Si1' _cell_volume 69.64863684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66666672 0.33333345 0.00000000 1 Zn Zn1 1 0.33333351 0.66666701 0.49999982 1 Si Si2 1 0.00000000 0.00000000 0.49999982 1 " BRh3Tl,agm002361361,0.3117668374958439,232.53247157899335,147.5667288645223,0.1037675518524774,"# generated using pymatgen data_TlBRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12054417 _cell_length_b 4.12054417 _cell_length_c 4.12054417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBRh3 _chemical_formula_sum 'Tl1 B1 Rh3' _cell_volume 69.96224245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 B B1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.50000000 1 Rh Rh4 1 0.50000000 0.50000000 0.00000000 1 " LiRuIn2,agm003180035,0.2069741421314489,223.4748699297871,165.03744185818397,0.0002239961340348,"# generated using pymatgen data_LiIn2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28049969 _cell_length_b 3.28049969 _cell_length_c 6.24067499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIn2Ru _chemical_formula_sum 'Li1 In2 Ru1' _cell_volume 67.16013620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 0.74425756 1 In In2 1 0.00000000 0.00000000 0.25574233 1 Ru Ru3 1 0.50000000 0.50000000 0.49999995 1 " Sc2NiOs,agm003187036,0.152200281816029,290.93675495544505,240.22197866812107,1.3601191794627194e-10,"# generated using pymatgen data_Sc2NiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18456992 _cell_length_b 3.18456992 _cell_length_c 6.17943819 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiOs _chemical_formula_sum 'Sc2 Ni1 Os1' _cell_volume 62.66868323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24905508 1 Sc Sc1 1 0.00000000 0.00000000 0.75094492 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " ScYLa2,agm003182014,0.8003742355512494,119.47467059302704,102.89192962835584,5.045178126751604,"# generated using pymatgen data_La2YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05137164 _cell_length_b 5.05137164 _cell_length_c 4.79725229 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2YSc _chemical_formula_sum 'La2 Y1 Sc1' _cell_volume 122.40839454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 La La1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.00000000 0.00000000 0.50000000 1 Sc Sc3 1 0.50000000 0.50000000 0.50000000 1 " TiMoW,agm001259665,0.416766231677588,276.1971716630762,237.8454864409643,1.2725580633669136,"# generated using pymatgen data_TiMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41029462 _cell_length_b 4.41029308 _cell_length_c 2.75492141 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMoW _chemical_formula_sum 'Ti1 Mo1 W1' _cell_volume 46.40607609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01153465 1 Mo Mo1 1 0.66666672 0.33333345 0.34353541 1 W W2 1 0.33333351 0.66666701 0.64493074 1 " V2RuW,agm001121473,0.4131823368234965,296.6142743606588,269.25588611712624,1.374269078625372,"# generated using pymatgen data_V2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00998166 _cell_length_b 3.00998166 _cell_length_c 6.04047333 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RuW _chemical_formula_sum 'V2 Ru1 W1' _cell_volume 54.72662541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74986536 1 V V1 1 0.00000000 0.00000000 0.25013449 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999995 1 " Tc2Re,agm003158346,1.032451757413529,212.8957001458141,198.12420715499337,15.353563459876131,"# generated using pymatgen data_ReTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04926243 _cell_length_b 6.04926243 _cell_length_c 6.04926243 _cell_angle_alpha 37.25863860 _cell_angle_beta 26.10940270 _cell_angle_gamma 26.10940270 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2 _chemical_formula_sum 'Re1 Tc2' _cell_volume 42.81094559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000002 0.50000002 1 Tc Tc1 1 0.00000000 0.83280864 0.83280864 1 Tc Tc2 1 0.00000000 0.16719138 0.16719138 1 " HMo2Re,agm001946034,0.9712315786096326,379.63823074879167,166.92990721220715,11.946768904351025,"# generated using pymatgen data_ReMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13614296 _cell_length_b 7.13614298 _cell_length_c 7.13614296 _cell_angle_alpha 22.65987310 _cell_angle_beta 22.65992221 _cell_angle_gamma 22.65987310 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2H _chemical_formula_sum 'Re1 Mo2 H1' _cell_volume 47.32067722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000050 0.49999829 0.50000050 1 Mo Mo1 1 0.72723906 0.72723586 0.72723906 1 Mo Mo2 1 0.27276193 0.27276072 0.27276193 1 H H3 1 0.00000000 0.00000000 0.00000000 1 " HfTaRe2,agm001208659,0.2349567901700708,215.2436957988841,203.3111228593426,0.0039676679482607,"# generated using pymatgen data_HfTaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52715388 _cell_length_b 4.52715388 _cell_length_c 3.20451418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaRe2 _chemical_formula_sum 'Hf1 Ta1 Re2' _cell_volume 65.67691000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.00000000 0.00000000 0.50000000 1 Re Re2 1 0.50000000 0.00000000 0.00000000 1 Re Re3 1 0.00000000 0.50000000 0.00000000 1 " ZrTc2Ta,agm002194560,0.2995887462141244,257.0685275412822,240.62331076226144,0.1157271110496952,"# generated using pymatgen data_ZrTaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51866042 _cell_length_b 4.51866042 _cell_length_c 4.51866042 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaTc2 _chemical_formula_sum 'Zr1 Ta1 Tc2' _cell_volume 65.24002472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " V3Cr2Mo,agm003439332,0.4187944883574127,322.3839671947971,276.7494408833472,1.5195021434643858,"# generated using pymatgen data_V3Cr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93227675 _cell_length_b 2.93227675 _cell_length_c 8.82070191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Cr2Mo _chemical_formula_sum 'V3 Cr2 Mo1' _cell_volume 75.84257300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67766242 1 V V2 1 0.00000000 0.00000000 0.32233768 1 Cr Cr3 1 0.50000000 0.50000000 0.83753059 1 Cr Cr4 1 0.50000000 0.50000000 0.16246951 1 Mo Mo5 1 0.50000000 0.50000000 0.50000007 1 " Nb2TcW,agm002166696,0.2531672049401735,268.331603882291,250.222917232558,0.0160298040180806,"# generated using pymatgen data_Nb2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49862095 _cell_length_b 4.49862095 _cell_length_c 4.49862095 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcW _chemical_formula_sum 'Nb2 Tc1 W1' _cell_volume 64.37588418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Nb Nb1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " BeNi2Nb,agm001135224,0.2982383733315096,295.087650480109,238.0033517658388,0.1095506097148306,"# generated using pymatgen data_BeNbNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65081744 _cell_length_b 2.65081744 _cell_length_c 6.39772139 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbNi2 _chemical_formula_sum 'Be1 Nb1 Ni2' _cell_volume 44.95572059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.50000000 0.49999996 1 Ni Ni2 1 0.00000000 0.00000000 0.80065221 1 Ni Ni3 1 0.00000000 0.00000000 0.19934775 1 " Hf4Nb6Tc2,subst484499,0.5045298427305973,209.40170536129523,180.94036698743284,2.3293730531958987,"# generated using pymatgen data_Hf2Nb3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51616140 _cell_length_b 5.51616140 _cell_length_c 8.46943826 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Nb3Tc _chemical_formula_sum 'Hf4 Nb6 Tc2' _cell_volume 223.18200142 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43836211 1 Hf Hf1 1 0.66666700 0.33333300 0.56163789 1 Hf Hf2 1 0.66666700 0.33333300 0.93836211 1 Hf Hf3 1 0.33333300 0.66666700 0.06163789 1 Nb Nb4 1 0.83133249 0.16866751 0.25000000 1 Nb Nb5 1 0.83133249 0.66266599 0.25000000 1 Nb Nb6 1 0.33733501 0.16866751 0.25000000 1 Nb Nb7 1 0.16866751 0.83133149 0.75000000 1 Nb Nb8 1 0.16866751 0.33733501 0.75000000 1 Nb Nb9 1 0.66266499 0.83133249 0.75000000 1 Tc Tc10 1 1.00000000 0.99999900 0.50000000 1 Tc Tc11 1 0.00000000 0.00000000 0.00000100 1 " SiV6Co,agm003763767,0.902907495426593,292.48870661027155,267.7176192422508,16.569194176032806,"# generated using pymatgen data_V6CoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61936089 _cell_length_b 4.61936089 _cell_length_c 4.61936089 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6CoSi _chemical_formula_sum 'V6 Co1 Si1' _cell_volume 98.57020957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24691760 1 V V1 1 0.75308240 0.00000000 0.50000000 1 V V2 1 0.50000000 0.24691760 0.00000000 1 V V3 1 0.24691760 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.75308240 1 V V5 1 0.50000000 0.75308240 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.00000000 1 Si Si7 1 0.50000000 0.50000000 0.50000000 1 " CTi2Zn,agm002140624,0.5293233532435151,315.6966435507417,162.7888764795646,2.5259465398423537,"# generated using pymatgen data_Ti2ZnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02229032 _cell_length_b 3.02228926 _cell_length_c 13.55612962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnC _chemical_formula_sum 'Ti4 Zn2 C2' _cell_volume 107.23548049 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.41525863 1 Ti Ti1 1 0.66666672 0.33333345 0.58474133 1 Ti Ti2 1 0.66666672 0.33333345 0.91525861 1 Ti Ti3 1 0.33333351 0.66666701 0.08474135 1 Zn Zn4 1 0.33333351 0.66666701 0.74999997 1 Zn Zn5 1 0.66666672 0.33333345 0.24999999 1 C C6 1 0.00000000 0.00000000 0.49999998 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " B2Ta,agm002199805,0.9449028989931983,486.0815409473426,259.1861122277766,17.68608736228239,"# generated using pymatgen data_TaB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07238223 _cell_length_b 3.07238116 _cell_length_c 3.31245818 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaB2 _chemical_formula_sum 'Ta1 B2' _cell_volume 27.07891903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.66666672 0.33333345 0.49999981 1 B B2 1 0.33333351 0.66666701 0.49999981 1 " TiGeTcOs,agm001284131,0.2553665998657505,259.6639713003358,225.99303928974155,0.0163928062664412,"# generated using pymatgen data_TiTcGeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29256973 _cell_length_b 4.29256973 _cell_length_c 4.29256973 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTcGeOs _chemical_formula_sum 'Ti1 Tc1 Ge1 Os1' _cell_volume 55.92900328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " TiGeZr,agm002244919,0.3689937925708555,274.14025045304953,236.65546252407816,0.6144298295183488,"# generated using pymatgen data_ZrTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78648253 _cell_length_b 3.78648253 _cell_length_c 7.38204683 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiGe _chemical_formula_sum 'Zr2 Ti2 Ge2' _cell_volume 105.83972723 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35796590 1 Zr Zr1 1 0.50000000 0.00000000 0.64203405 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 0.25963257 1 Ge Ge5 1 0.00000000 0.50000000 0.74036733 1 " BTi3Tl,agm002138134,0.342344956125223,309.9504719366998,209.8132049500699,0.3210341814704964,"# generated using pymatgen data_Ti3TlB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29240823 _cell_length_b 4.29240823 _cell_length_c 4.29240823 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3TlB _chemical_formula_sum 'Ti3 Tl1 B1' _cell_volume 79.08662731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 B B4 1 0.50000000 0.50000000 0.50000000 1 " Cr2Tc,agm003197109,1.1763115585107913,265.20381280755623,235.01704716425,22.142288927118237,"# generated using pymatgen data_Cr2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69187580 _cell_length_b 4.69187580 _cell_length_c 4.69187580 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Tc _chemical_formula_sum 'Cr4 Tc2' _cell_volume 73.03390516 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87500000 -0.62500000 1 Cr Cr1 1 -0.62500000 1.37500000 -0.62500000 1 Cr Cr2 1 -0.62500000 1.37500000 -0.12500000 1 Cr Cr3 1 -0.12500000 1.37500000 -0.62500000 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Tc Tc5 1 -0.25000000 0.75000000 -0.25000000 1 " AlTi2Pd,agm003636450,0.5459958557465077,236.07892749030265,193.63633690704415,3.347514329033927,"# generated using pymatgen data_Ti2AlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80222238 _cell_length_b 3.80222238 _cell_length_c 4.19897288 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlPd _chemical_formula_sum 'Ti2 Al1 Pd1' _cell_volume 60.70411019 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.50000000 0.49999982 1 Pd Pd3 1 0.00000000 0.00000000 0.49999982 1 " LiMgCa,agm003161676,0.2237327620862547,252.1193594847302,196.88107620598092,0.0015374952973559,"# generated using pymatgen data_LiCaMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24861221 _cell_length_b 6.24861221 _cell_length_c 6.24861221 _cell_angle_alpha 50.42602470 _cell_angle_beta 35.06139393 _cell_angle_gamma 35.06139393 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaMg _chemical_formula_sum 'Li1 Ca1 Mg1' _cell_volume 80.11023737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68899832 0.68899832 1 Ca Ca1 1 0.00000000 0.00050130 0.00050130 1 Mg Mg2 1 0.00000000 0.31050058 0.31050058 1 " Be2RuPd,agm001121541,0.6142109111140888,310.0654089035661,224.46341346706467,5.6891630104022095,"# generated using pymatgen data_Be2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76479692 _cell_length_b 2.76479692 _cell_length_c 5.61201521 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdRu _chemical_formula_sum 'Be2 Pd1 Ru1' _cell_volume 42.89881681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75999164 1 Be Be1 1 0.00000000 0.00000000 0.24000855 1 Pd Pd2 1 0.50000000 0.50000000 0.50000010 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Nb8V,subst1397922,1.2012488005102726,190.7909439731464,105.21997768381988,10.440573579013192,"# generated using pymatgen data_Nb8V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23640869 _cell_length_b 7.06521114 _cell_length_c 7.06521114 _cell_angle_alpha 87.20818077 _cell_angle_beta 77.26070341 _cell_angle_gamma 77.26070341 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb8V _chemical_formula_sum 'Nb8 V1' _cell_volume 153.69667942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66204910 0.00000647 0.67566948 1 Nb Nb1 1 0.33795090 -0.00000647 0.32433052 1 Nb Nb2 1 0.33031737 0.66957396 0.66957396 1 Nb Nb3 1 0.66205010 0.67566948 0.00000647 1 Nb Nb4 1 1.00000000 0.66957923 0.33042077 1 Nb Nb5 1 0.33794990 0.32433052 -0.00000647 1 Nb Nb6 1 0.66968263 0.33042604 0.33042604 1 Nb Nb7 1 1.00000000 0.33042077 0.66957923 1 V V8 1 0.00000000 0.00000000 0.00000000 1 " ScCoGe,agm002313943,0.302135244070697,271.28218393774745,238.13956956063663,0.1244956245739039,"# generated using pymatgen data_ScCoGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82206441 _cell_length_b 3.82206441 _cell_length_c 6.31773105 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoGe _chemical_formula_sum 'Sc2 Co2 Ge2' _cell_volume 92.29052937 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.31158181 1 Sc Sc1 1 0.50000000 0.00000000 0.68841795 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.50000000 0.50000000 0.00000000 1 Ge Ge4 1 0.00000000 0.50000000 0.77440197 1 Ge Ge5 1 0.50000000 0.00000000 0.22559785 1 " Sc2TcPd,agm001223182,0.5033204462994615,211.71207681450247,185.834090708928,2.369119455849304,"# generated using pymatgen data_Sc2TcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54191581 _cell_length_b 4.54191581 _cell_length_c 3.23372597 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TcPd _chemical_formula_sum 'Sc2 Tc1 Pd1' _cell_volume 66.70853039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Sc Sc1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.50000000 0.50000000 0.49999986 1 Pd Pd3 1 0.00000000 0.00000000 0.49999986 1 " MoRuTa2,agm003187107,0.2507318548556621,248.29263572530095,220.74202305083008,0.0122776049049648,"# generated using pymatgen data_Ta2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16595029 _cell_length_b 3.16595029 _cell_length_c 6.33629492 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MoRu _chemical_formula_sum 'Ta2 Mo1 Ru1' _cell_volume 63.51021250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75276108 1 Ta Ta1 1 0.00000000 0.00000000 0.24723872 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999990 1 " Mg2RhCd,agm003186403,0.2323658311828148,200.53370841389085,137.0865688100021,0.0021989812891649,"# generated using pymatgen data_Mg2CdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16379971 _cell_length_b 3.16379971 _cell_length_c 6.98462255 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CdRh _chemical_formula_sum 'Mg2 Cd1 Rh1' _cell_volume 69.91347781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79148328 1 Mg Mg1 1 0.00000000 0.00000000 0.20851668 1 Cd Cd2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " NiZn2Pd,agm001134925,0.148550208320187,212.137459400128,176.00274916609095,9.576995521116136e-12,"# generated using pymatgen data_Zn2NiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79212575 _cell_length_b 2.79212575 _cell_length_c 6.45124005 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2NiPd _chemical_formula_sum 'Zn2 Ni1 Pd1' _cell_volume 50.29364945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76769928 1 Zn Zn1 1 0.00000000 0.00000000 0.23230063 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999996 1 " Ti3Tc2Os,agm003435997,0.3823128975925992,296.3173349159473,267.59510491314626,0.8710731245638581,"# generated using pymatgen data_Ti3Tc2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06091338 _cell_length_b 3.06091338 _cell_length_c 9.23450630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Tc2Os _chemical_formula_sum 'Ti3 Tc2 Os1' _cell_volume 86.51985047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.66716716 1 Ti Ti2 1 0.00000000 0.00000000 0.33283294 1 Tc Tc3 1 0.50000000 0.50000000 0.83327273 1 Tc Tc4 1 0.50000000 0.50000000 0.16672740 1 Os Os5 1 0.50000000 0.50000000 0.50000007 1 " LiGaRhPt,agm001299539,0.117887176784569,267.62937383694504,193.5394024778404,3.000318039469165e-46,"# generated using pymatgen data_LiGaPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17685720 _cell_length_b 4.17685720 _cell_length_c 4.17685720 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaPtRh _chemical_formula_sum 'Li1 Ga1 Pt1 Rh1' _cell_volume 51.52688475 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.50000000 1.50000000 -0.50000000 1 Pt Pt2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " HMn2RuV,subst1106591,1.0619092873339064,281.702258782269,217.58202927668447,17.84295062935658,"# generated using pymatgen data_Mn2VHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61663147 _cell_length_b 3.61663147 _cell_length_c 3.73887856 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2VHRu _chemical_formula_sum 'Mn2 V1 Ru1 H1' _cell_volume 48.90461829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 V V4 1 0.00000000 0.00000000 0.50000000 1 " HRu2TcV,subst122361,0.9565218077508922,275.7370254439048,211.4721909801985,14.632376395358042,"# generated using pymatgen data_VTcHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81508548 _cell_length_b 3.81508548 _cell_length_c 3.82823703 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcHRu2 _chemical_formula_sum 'V1 Tc1 Ru2 H1' _cell_volume 55.71951989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Ru Ru1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.50000000 0.50000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 V V4 1 0.00000000 0.00000000 0.50000000 1 " VCrW2,agm001100267,0.2025252634535351,330.4473673220995,285.5030766669411,0.000219670169967,"# generated using pymatgen data_VCrW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27416882 _cell_length_b 4.27416882 _cell_length_c 4.27416882 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrW2 _chemical_formula_sum 'V1 Cr1 W2' _cell_volume 55.21283135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " Ti2MoTc,agm002744542,0.8403853242005385,243.1558444676349,203.70299167720304,11.050683331517847,"# generated using pymatgen data_Ti2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37894767 _cell_length_b 4.37894767 _cell_length_c 4.37894767 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcMo _chemical_formula_sum 'Ti2 Tc1 Mo1' _cell_volume 59.37372127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Ti Ti1 1 0.25000000 0.25000000 0.25000000 1 Tc Tc2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " PCoNi,agm002121713,0.1609531919296176,365.9057592782871,300.6558641803505,1.299277128108886e-08,"# generated using pymatgen data_CoNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64082122 _cell_length_b 3.64082122 _cell_length_c 5.10610976 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoNiP _chemical_formula_sum 'Co2 Ni2 P2' _cell_volume 67.68444200 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.50000000 0.50000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 P P4 1 0.00000000 0.50000000 0.73888329 1 P P5 1 0.50000000 0.00000000 0.26111671 1 " CuZr2Tc,agm003189772,0.4125856470559809,204.67716713142897,177.3765971783304,0.8987997290170421,"# generated using pymatgen data_Zr2CuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55208765 _cell_length_b 4.55208765 _cell_length_c 3.28787732 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CuTc _chemical_formula_sum 'Zr2 Cu1 Tc1' _cell_volume 68.12975640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.50000000 1 " LiZnYIn,agm001318407,0.4077607505709619,192.5913953392438,143.71885311512565,0.6836830514067362,"# generated using pymatgen data_LiYZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74842784 _cell_length_b 4.74842784 _cell_length_c 4.74842784 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYZnIn _chemical_formula_sum 'Li1 Y1 Zn1 In1' _cell_volume 75.70673738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 1 Y Y1 1 -0.50000000 1.50000000 -0.50000000 1 Zn Zn2 1 -0.75000000 2.25000000 -0.75000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " HMo2RuW,subst1135543,1.0275689181998924,228.78945115985664,157.5070685494787,12.324176498299696,"# generated using pymatgen data_Mo2HRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94559887 _cell_length_b 3.94559887 _cell_length_c 3.97884448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2HRuW _chemical_formula_sum 'Mo2 Ru1 H1 W1' _cell_volume 61.94165775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " YLu3,agm001190347,0.4953217517540964,132.47979659693922,121.62994929516556,1.4529658643481185,"# generated using pymatgen data_YLu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81981269 _cell_length_b 4.81981269 _cell_length_c 4.81981269 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLu3 _chemical_formula_sum 'Y1 Lu3' _cell_volume 111.96711353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Lu Lu1 1 0.00000000 0.50000000 0.50000000 1 Lu Lu2 1 0.50000000 0.00000000 0.50000000 1 Lu Lu3 1 0.50000000 0.50000000 0.00000000 1 " OSc2YIn,agm001614645,0.3850903032894601,307.098126158966,238.55556874244047,0.8130758271750266,"# generated using pymatgen data_YSc2InO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43850664 _cell_length_b 4.43850664 _cell_length_c 4.66752915 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc2InO _chemical_formula_sum 'Y1 Sc2 In1 O1' _cell_volume 91.95191692 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " LiCuZn,agm003161595,0.2904898228824296,294.25930046071966,214.08041533984107,0.0752370975746221,"# generated using pymatgen data_LiZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08632969 _cell_length_b 4.08632826 _cell_length_c 2.47517979 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnCu _chemical_formula_sum 'Li1 Zn1 Cu1' _cell_volume 35.79348500 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.31582145 1 Zn Zn1 1 0.33333351 0.66666701 0.64104787 1 Cu Cu2 1 0.00000000 0.00000000 0.04313002 1 " Al2RuPt,agm003186223,0.1108123103248616,339.22942063090994,240.9591265460303,1.0652145690555307e-125,"# generated using pymatgen data_Al2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17327191 _cell_length_b 4.17327191 _cell_length_c 3.10563628 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2RuPt _chemical_formula_sum 'Al2 Ru1 Pt1' _cell_volume 54.08837784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Al Al1 1 0.50000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.49999973 1 Pt Pt3 1 0.50000000 0.50000000 0.49999973 1 " LiScZn2,agm003182544,0.1427480887883971,267.7907415487079,204.0462604926486,1.012864939327775e-13,"# generated using pymatgen data_LiScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40480946 _cell_length_b 4.40480946 _cell_length_c 4.40480946 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScZn2 _chemical_formula_sum 'Li1 Sc1 Zn2' _cell_volume 60.43191846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.25000000 0.25000000 0.25000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.75000000 0.75000000 0.75000000 1 " MoTc7,subst653128,1.0473417807992642,212.4613699718178,197.6091852650172,15.658180842162446,"# generated using pymatgen data_Tc7Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44245650 _cell_length_b 5.44245650 _cell_length_c 5.44245650 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc7Mo _chemical_formula_sum 'Tc7 Mo1' _cell_volume 113.99082616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.50000000 0.50000000 1 Tc Tc3 1 0.50000000 0.00000000 0.50000000 1 Tc Tc4 1 0.00000000 0.50000000 0.00000000 1 Tc Tc5 1 0.50000000 0.00000000 0.00000000 1 Tc Tc6 1 0.00000000 0.00000000 0.50000000 1 Tc Tc7 1 0.50000000 0.50000000 0.50000000 1 " HfIrTi2,subst914150,0.8778724500281113,211.38183387157437,160.46957591922418,9.511704552090736,"# generated using pymatgen data_HfTi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48987971 _cell_length_b 4.48987971 _cell_length_c 4.48987971 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Ir _chemical_formula_sum 'Hf1 Ti2 Ir1' _cell_volume 64.00134782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.25000000 0.25000000 0.25000000 1 Ti Ti3 1 0.75000000 0.75000000 0.75000000 1 " CPTi2,agm002140438,0.4644703082882551,511.6364277021927,436.6421936500143,3.970765069361649,"# generated using pymatgen data_Ti2PC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13976872 _cell_length_b 3.13976762 _cell_length_c 11.46505700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PC _chemical_formula_sum 'Ti4 P2 C2' _cell_volume 97.88180373 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.60078586 1 Ti Ti1 1 0.33333351 0.66666701 0.10078580 1 Ti Ti2 1 0.33333351 0.66666701 0.39921425 1 Ti Ti3 1 0.66666672 0.33333345 0.89921431 1 P P4 1 0.33333351 0.66666701 0.75000010 1 P P5 1 0.66666672 0.33333345 0.25000004 1 C C6 1 0.00000000 0.00000000 0.50000005 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " LiMoRuRh,agm001311646,0.1579316286549217,268.82475453370336,237.49727494709845,2.715820860244311e-09,"# generated using pymatgen data_LiMoRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21966432 _cell_length_b 4.21966432 _cell_length_c 4.21966432 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoRuRh _chemical_formula_sum 'Li1 Mo1 Ru1 Rh1' _cell_volume 53.12741834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " AlNiRh2,agm002197327,0.3255241965272996,223.35929006990912,175.45498367761772,0.1796769966287852,"# generated using pymatgen data_AlNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06801645 _cell_length_b 4.06801645 _cell_length_c 3.03963003 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlNiRh2 _chemical_formula_sum 'Al1 Ni1 Rh2' _cell_volume 50.30210128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000013 1 Rh Rh3 1 0.50000000 0.00000000 0.50000013 1 " TiMn4Tc,agm001186290,0.9112975463174252,273.8732569668982,243.44138891240829,15.3499116164413,"# generated using pymatgen data_TiMn4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64925129 _cell_length_b 4.64925129 _cell_length_c 4.64925129 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn4Tc _chemical_formula_sum 'Ti1 Mn4 Tc1' _cell_volume 71.06144944 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Mn Mn1 1 -0.86845420 1.62281820 -0.37718200 1 Mn Mn2 1 -0.37718200 1.13154600 -0.37718200 1 Mn Mn3 1 -0.37718200 1.62281820 -0.86845420 1 Mn Mn4 1 -0.37718200 1.62281820 -0.37718200 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " La4Os6Re2,subst193765,1.3866448137862557,121.23110906318588,96.84828511984246,11.372709394163412,"# generated using pymatgen data_La2ReOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59123848 _cell_length_b 5.59123848 _cell_length_c 8.33422089 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ReOs3 _chemical_formula_sum 'La4 Re2 Os6' _cell_volume 225.63770367 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333400 0.66666700 0.43247073 1 La La1 1 0.66666700 0.33333300 0.93246973 1 La La2 1 0.66666700 0.33333300 0.56753027 1 La La3 1 0.33333300 0.66666700 0.06753027 1 Re Re4 1 1.00000000 1.00000000 0.50000000 1 Re Re5 1 1.00000000 0.99999900 0.00000000 1 Os Os6 1 0.66087410 0.83043755 0.75000000 1 Os Os7 1 0.33912590 0.16956345 0.25000000 1 Os Os8 1 0.83043755 0.16956345 0.25000000 1 Os Os9 1 0.16956245 0.33912490 0.75000000 1 Os Os10 1 0.16956245 0.83043755 0.75000000 1 Os Os11 1 0.83043755 0.66087510 0.25000000 1 " Nb5Re,agm003299278,0.5513847158115234,238.2187101103971,210.46385684609172,3.759429353571439,"# generated using pymatgen data_Nb5Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21528760 _cell_length_b 3.21528760 _cell_length_c 9.83391532 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5Re _chemical_formula_sum 'Nb5 Re1' _cell_volume 101.66374754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65908274 1 Nb Nb1 1 0.50000000 0.50000000 0.83165189 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.50000000 0.50000000 0.16834794 1 Nb Nb4 1 0.00000000 0.00000000 0.34091709 1 Re Re5 1 0.50000000 0.50000000 0.49999993 1 " Ti3NbRe2,agm003435925,0.7854631985706985,228.67057027580657,179.85705587691058,8.500399310243624,"# generated using pymatgen data_Ti3NbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09077538 _cell_length_b 3.09077538 _cell_length_c 9.71369503 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3NbRe2 _chemical_formula_sum 'Ti3 Nb1 Re2' _cell_volume 92.79388363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.68810218 1 Ti Ti2 1 0.00000000 0.00000000 0.31189779 1 Nb Nb3 1 0.50000000 0.50000000 0.50000000 1 Re Re4 1 0.50000000 0.50000000 0.83813495 1 Re Re5 1 0.50000000 0.50000000 0.16186502 1 " Y2LaLu,agm001230732,0.7792081583378111,116.34594617651013,103.65406274220165,4.791877686591491,"# generated using pymatgen data_LaY2Lu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95446871 _cell_length_b 4.95446871 _cell_length_c 5.05188843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2Lu _chemical_formula_sum 'La1 Y2 Lu1' _cell_volume 124.00749380 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Lu Lu3 1 0.50000000 0.50000000 0.49999980 1 " MgNi4Nb,agm002220865,0.3810773895839563,229.05160336330408,186.30420950234975,0.5950120720935452,"# generated using pymatgen data_MgNbNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72777883 _cell_length_b 4.72777883 _cell_length_c 4.72777883 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbNi4 _chemical_formula_sum 'Mg1 Nb1 Ni4' _cell_volume 74.72337110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.62477620 1.37522380 -0.12567140 1 Ni Ni3 1 -0.62477620 1.37522380 -0.62477620 1 Ni Ni4 1 -0.12567140 1.37522380 -0.62477620 1 Ni Ni5 1 -0.62477620 1.87432860 -0.62477620 1 " LiZnRuSn,agm002219464,0.4758912294066638,177.21224088731853,124.70883056547396,1.2645721043776317,"# generated using pymatgen data_LiZnSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38876741 _cell_length_b 4.38876741 _cell_length_c 4.38876741 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnSnRu _chemical_formula_sum 'Li1 Zn1 Sn1 Ru1' _cell_volume 59.77405199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.25000000 0.25000000 0.25000000 1 Sn Sn2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 1.00000000 0.00000000 1.00000000 1 " NbTcRuTa,agm005188399,0.8480593723126035,198.4587708686745,176.51088439987453,9.720799360520328,"# generated using pymatgen data_TaNbTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14777887 _cell_length_b 3.14777887 _cell_length_c 6.28519526 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbTcRu _chemical_formula_sum 'Ta1 Nb1 Tc1 Ru1' _cell_volume 62.27693160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.60449385 1 Nb Nb1 1 0.50000000 0.50000000 0.11230295 1 Tc Tc2 1 0.00000000 0.00000000 0.35874389 1 Ru Ru3 1 0.00000000 0.00000000 0.85242900 1 " NbOs3,agm001280943,0.867015351213736,186.5373105231668,170.92794375178312,9.807969202282091,"# generated using pymatgen data_NbOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78376118 _cell_length_b 4.78376118 _cell_length_c 4.78376118 _cell_angle_alpha 69.94715372 _cell_angle_beta 47.82143819 _cell_angle_gamma 47.82143819 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOs3 _chemical_formula_sum 'Nb1 Os3' _cell_volume 58.94587372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.25000010 0.75000010 1 Os Os2 1 0.50000000 0.75000010 0.25000010 1 Os Os3 1 0.00000000 0.50000005 0.50000005 1 " Ti2MoPd,agm001116331,0.422785033849933,263.3321369274641,221.55331992151488,1.2789267056783926,"# generated using pymatgen data_Ti2MoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14089216 _cell_length_b 3.14089216 _cell_length_c 6.18715552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoPd _chemical_formula_sum 'Ti2 Mo1 Pd1' _cell_volume 61.03754874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76210145 1 Ti Ti1 1 0.00000000 0.00000000 0.23789860 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 " AlScLu,agm001839458,0.4254155556832009,195.8681089975524,147.92292194546192,0.8827450297082416,"# generated using pymatgen data_LuScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73242412 _cell_length_b 6.73242412 _cell_length_c 6.73242412 _cell_angle_alpha 39.57048567 _cell_angle_beta 27.69665703 _cell_angle_gamma 27.69665703 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuScAl _chemical_formula_sum 'Lu1 Sc1 Al1' _cell_volume 65.79990010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.60613089 0.60613089 1 Sc Sc1 1 0.00000000 0.29788673 0.29788673 1 Al Al2 1 0.00000000 0.94598141 0.94598141 1 " ZrTa2,agm003283622,0.9726728453447688,165.92829071252254,146.11438926438936,10.32507913326116,"# generated using pymatgen data_ZrTa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64298422 _cell_length_b 5.64298422 _cell_length_c 5.64298422 _cell_angle_alpha 49.58598378 _cell_angle_beta 34.49727885 _cell_angle_gamma 34.49727885 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTa2 _chemical_formula_sum 'Zr1 Ta2' _cell_volume 57.37136648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 0.50000016 1 Ta Ta1 1 0.00000000 0.18067038 0.18067038 1 Ta Ta2 1 0.00000000 0.81932992 0.81932992 1 " Ti5Cd,agm003299339,0.8228174323742821,237.9294776412013,214.30088482508228,11.103225411671565,"# generated using pymatgen data_Ti5Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84161334 _cell_length_b 2.84161334 _cell_length_c 12.75045263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Cd _chemical_formula_sum 'Ti5 Cd1' _cell_volume 102.95692655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68190010 1 Ti Ti1 1 0.50000000 0.50000000 0.83782873 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.16217136 1 Ti Ti4 1 0.00000000 0.00000000 0.31809999 1 Cd Cd5 1 0.50000000 0.50000000 0.50000004 1 " LiGaRh2,agm001211737,0.3066121258594448,219.71257515515728,177.6017366841236,0.1069275867626303,"# generated using pymatgen data_LiGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13980781 _cell_length_b 4.13980781 _cell_length_c 2.95799203 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaRh2 _chemical_formula_sum 'Li1 Ga1 Rh2' _cell_volume 50.69409311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " TiZr2Hf,agm001117008,1.799322241667231,139.63144306357353,110.65142056515089,17.24010859329753,"# generated using pymatgen data_HfZr2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10908279 _cell_length_b 3.10908279 _cell_length_c 8.56474892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Ti _chemical_formula_sum 'Hf1 Zr2 Ti1' _cell_volume 82.79025298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Zr Zr1 1 0.00000000 0.00000000 0.76028948 1 Zr Zr2 1 0.00000000 0.00000000 0.23971059 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 " TiMo2W,agm002745988,0.3452927533519672,286.84211930326614,253.1973210548336,0.4125715079877591,"# generated using pymatgen data_TiMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42467642 _cell_length_b 4.42467642 _cell_length_c 4.42467642 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMo2W _chemical_formula_sum 'Ti1 Mo2 W1' _cell_volume 61.25330845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " VRu3,agm001280579,0.889089268041695,234.23525220641343,219.2355588323709,13.170312706281264,"# generated using pymatgen data_VRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62585151 _cell_length_b 4.62585151 _cell_length_c 4.62585151 _cell_angle_alpha 69.82822168 _cell_angle_beta 47.74604156 _cell_angle_gamma 47.74604156 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRu3 _chemical_formula_sum 'V1 Ru3' _cell_volume 53.17956844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.25000030 0.75000030 1 Ru Ru2 1 0.50000000 0.75000030 0.25000030 1 Ru Ru3 1 0.00000000 0.50000020 0.50000020 1 " HNiMo2W,agm001620120,0.553443034016788,312.8612237784767,201.20391466145043,3.6564090338844215,"# generated using pymatgen data_NiMo2HW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01766365 _cell_length_b 4.01766365 _cell_length_c 3.62483659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMo2HW _chemical_formula_sum 'Ni1 Mo2 H1 W1' _cell_volume 58.51073920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 1 Mo Mo1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 W W4 1 0.50000000 0.50000000 0.49999978 1 " AlTi2Re,agm001116739,0.2039326381726775,321.8364859681298,281.10757907786035,0.0002602439245991,"# generated using pymatgen data_Ti2AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16715840 _cell_length_b 3.16715840 _cell_length_c 6.06553274 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlRe _chemical_formula_sum 'Ti2 Al1 Re1' _cell_volume 60.84270585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76384368 1 Ti Ti1 1 0.00000000 0.00000000 0.23615627 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Ru2Pt,agm003161443,0.4485911793536098,260.9286983887843,243.31948360710643,1.88251253863856,"# generated using pymatgen data_Ru2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06277266 _cell_length_b 6.06277266 _cell_length_c 6.06277266 _cell_angle_alpha 36.60834821 _cell_angle_beta 25.66188615 _cell_angle_gamma 25.66188615 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2Pt _chemical_formula_sum 'Ru2 Pt1' _cell_volume 41.73726656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.82566549 0.82566549 1 Ru Ru1 1 0.00000000 0.17433470 0.17433470 1 Pt Pt2 1 0.00000000 0.50000009 0.50000009 1 " Cr4RuW,subst519110,0.9371156900999844,274.90101169000565,239.22867623447425,15.87232227829606,"# generated using pymatgen data_Cr4RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71177756 _cell_length_b 4.71177756 _cell_length_c 4.71177756 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4RuW _chemical_formula_sum 'Cr4 Ru1 W1' _cell_volume 73.96722746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12044031 0.62652023 0.62652023 1 Cr Cr1 1 0.62652023 0.62652023 0.62652023 1 Cr Cr2 1 0.62652023 0.12044031 0.62652023 1 Cr Cr3 1 0.62652023 0.62652023 0.12044031 1 Ru Ru4 1 0.25000000 0.25000000 0.25000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " MgAlPd2,agm002343624,0.2935277831281185,216.3791661449324,153.68759950856634,0.060213950013555,"# generated using pymatgen data_MgAlPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36102048 _cell_length_b 4.36102048 _cell_length_c 4.36102048 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlPd2 _chemical_formula_sum 'Mg1 Al1 Pd2' _cell_volume 58.64748342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.75000000 0.75000000 0.75000000 1 Pd Pd3 1 0.25000000 0.25000000 0.25000000 1 " Nb2Ru,agm003295296,0.3655018080280699,257.01053807326366,239.0958390723126,0.5822414178899562,"# generated using pymatgen data_Nb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48875520 _cell_length_b 4.48875363 _cell_length_c 5.50517994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ru _chemical_formula_sum 'Nb4 Ru2' _cell_volume 96.06247897 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.33281911 1 Nb Nb1 1 0.33333351 0.66666701 0.66718106 1 Nb Nb2 1 0.00000000 0.00000000 0.50000008 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.66666672 0.33333345 0.83651183 1 Ru Ru5 1 0.33333351 0.66666701 0.16348833 1 " CTa2,agm003161289,0.2032121010566173,406.0149944466339,231.09305410459416,0.0001948581532941,"# generated using pymatgen data_Ta2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09421450 _cell_length_b 3.09421342 _cell_length_c 4.91466775 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2C _chemical_formula_sum 'Ta2 C1' _cell_volume 40.74979476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.25300871 1 Ta Ta1 1 0.66666672 0.33333345 0.74699117 1 C C2 1 0.00000000 0.00000000 0.00000000 1 " HMgPd,agm002153890,0.483758533574092,638.4399227557718,279.8978548373315,3.0468456621373585,"# generated using pymatgen data_MgHPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16183647 _cell_length_b 3.16183647 _cell_length_c 3.48470423 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgHPd _chemical_formula_sum 'Mg1 H1 Pd1' _cell_volume 34.83731945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.50000000 0.50000018 1 " BNNiY,agm002138273,0.4472266293180478,552.2430605671931,435.13169213231873,3.3259849241668444,"# generated using pymatgen data_YNiBN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45314270 _cell_length_b 3.45314270 _cell_length_c 7.47340193 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiBN _chemical_formula_sum 'Y2 Ni2 B2 N2' _cell_volume 89.11429811 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83317204 1 Y Y1 1 0.50000000 0.00000000 0.16682782 1 Ni Ni2 1 0.00000000 0.00000000 0.49999991 1 Ni Ni3 1 0.50000000 0.50000000 0.49999991 1 B B4 1 0.00000000 0.50000000 0.34008937 1 B B5 1 0.50000000 0.00000000 0.65991049 1 N N6 1 0.50000000 0.00000000 0.85563766 1 N N7 1 0.00000000 0.50000000 0.14436220 1 " AlVOs2,agm003189514,0.2235837790783224,279.95194232985943,241.3300901265821,0.0018590689140708,"# generated using pymatgen data_AlVOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22539608 _cell_length_b 4.22539608 _cell_length_c 4.22539608 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVOs2 _chemical_formula_sum 'Al1 V1 Os2' _cell_volume 53.34420874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " AlZr2In,agm003168907,0.4444987178029275,204.8976150070826,161.091959738289,1.195840726093761,"# generated using pymatgen data_Zr2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32279146 _cell_length_b 4.32279146 _cell_length_c 4.29627546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlIn _chemical_formula_sum 'Zr2 Al1 In1' _cell_volume 80.28246328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Al Al2 1 0.50000000 0.50000000 0.49999990 1 In In3 1 0.00000000 0.00000000 0.49999990 1 " Cr4RhRe,agm003199678,0.6618105254070186,336.0695387132142,303.1878579110121,9.4414877953247,"# generated using pymatgen data_Cr4ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67834079 _cell_length_b 4.67834079 _cell_length_c 4.67834079 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4ReRh _chemical_formula_sum 'Cr4 Re1 Rh1' _cell_volume 72.40366731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37587480 1.62412520 -0.37587480 1 Cr Cr1 1 -0.37587480 1.62412520 -0.87237560 1 Cr Cr2 1 -0.37587480 1.12762440 -0.37587480 1 Cr Cr3 1 -0.87237560 1.62412520 -0.37587480 1 Re Re4 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " TiPt3,agm002191314,0.3157896190725246,198.5579822026472,172.75997077646807,0.1361403924917259,"# generated using pymatgen data_TiPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80571662 _cell_length_b 4.80571662 _cell_length_c 4.80571662 _cell_angle_alpha 69.59537240 _cell_angle_beta 47.59833290 _cell_angle_gamma 47.59833290 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPt3 _chemical_formula_sum 'Ti1 Pt3' _cell_volume 59.36420581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.75000005 0.25000005 1 Pt Pt2 1 0.50000000 0.25000005 0.75000005 1 Pt Pt3 1 0.00000000 0.50000005 0.50000005 1 " ScYTc4,agm003199982,2.444375999354085,124.16485607591984,67.45974424484739,14.671399335500835,"# generated using pymatgen data_YScTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27065772 _cell_length_b 5.27065772 _cell_length_c 5.27065772 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScTc4 _chemical_formula_sum 'Y1 Sc1 Tc4' _cell_volume 103.53315406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.37472890 1.62527110 -0.37472890 1 Tc Tc3 1 -0.37472890 1.62527110 -0.87581330 1 Tc Tc4 1 -0.37472890 1.12418670 -0.37472890 1 Tc Tc5 1 -0.87581330 1.62527110 -0.37472890 1 " NbMo2,agm001851657,0.257675060594246,288.3260570653828,271.58888726827826,0.0223390716728873,"# generated using pymatgen data_NbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27680884 _cell_length_b 5.27680884 _cell_length_c 5.27680884 _cell_angle_alpha 50.24448864 _cell_angle_beta 34.93957636 _cell_angle_gamma 34.93957636 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2 _chemical_formula_sum 'Nb1 Mo2' _cell_volume 47.95635584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.67014222 0.67014222 1 Mo Mo2 1 0.00000000 0.32985782 0.32985782 1 " CS2Nb2,agm003193203,0.4951174286372604,389.2451017233652,282.25620503137185,3.3776451112968604,"# generated using pymatgen data_Nb2CS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24441192 _cell_length_b 3.24441079 _cell_length_c 8.63974891 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CS2 _chemical_formula_sum 'Nb2 C1 S2' _cell_volume 78.75960471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.86268427 1 Nb Nb1 1 0.66666672 0.33333345 0.13731584 1 C C2 1 0.00000000 0.00000000 0.00000000 1 S S3 1 0.33333351 0.66666701 0.32653432 1 S S4 1 0.66666672 0.33333345 0.67346583 1 " CrOs3,agm003188103,0.7397132781901983,242.16679237651184,220.7816629699741,9.07172998828042,"# generated using pymatgen data_CrOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69569114 _cell_length_b 2.69569020 _cell_length_c 8.48856697 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrOs3 _chemical_formula_sum 'Cr1 Os3' _cell_volume 53.42014613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 0.50000003 1 Os Os2 1 0.66666672 0.33333345 0.24359227 1 Os Os3 1 0.66666672 0.33333345 0.75640779 1 " LiS2Zr,agm002158905,0.7232519752671759,216.5560874952781,153.89877894940818,6.041022901007183,"# generated using pymatgen data_LiZrS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52834778 _cell_length_b 3.52834654 _cell_length_c 6.33446393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrS2 _chemical_formula_sum 'Li1 Zr1 S2' _cell_volume 68.29408132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.33333351 0.66666701 0.25089907 1 S S3 1 0.66666672 0.33333345 0.74910116 1 " Be4TaW,agm003204403,0.3969399432436782,477.5456999178549,335.3633324729196,1.3701077547660048,"# generated using pymatgen data_TaBe4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51013387 _cell_length_b 4.51013387 _cell_length_c 4.51013387 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe4W _chemical_formula_sum 'Ta1 Be4 W1' _cell_volume 64.87140446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Be Be1 1 -0.37404240 1.62595760 -0.37404240 1 Be Be2 1 -0.37404240 1.62595760 -0.87787280 1 Be Be3 1 -0.37404240 1.12212720 -0.37404240 1 Be Be4 1 -0.87787280 1.62595760 -0.37404240 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " GaZr3,agm002151889,0.4772569117994565,205.82598799371968,191.9335894445406,1.963097000642737,"# generated using pymatgen data_Zr3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29622730 _cell_length_b 4.29622730 _cell_length_c 4.29622730 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ga _chemical_formula_sum 'Zr3 Ga1' _cell_volume 79.29791173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " O3Ir,agm002177149,0.5767229014746741,532.1560749418865,416.4987838635652,8.668972543435263,"# generated using pymatgen data_IrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06084985 _cell_length_b 5.06085042 _cell_length_c 5.06084985 _cell_angle_alpha 56.56492845 _cell_angle_beta 56.56496475 _cell_angle_gamma 56.56492845 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrO3 _chemical_formula_sum 'Ir2 O6' _cell_volume 84.38001167 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Ir Ir1 1 0.50000026 0.49999935 0.50000026 1 O O2 1 0.59210080 0.24999915 0.90789987 1 O O3 1 0.09210081 0.40789900 0.75000013 1 O O4 1 0.75000022 0.09209974 0.40789997 1 O O5 1 0.25000030 0.90789896 0.59210056 1 O O6 1 0.90789972 0.59209970 0.25000040 1 O O7 1 0.40789973 0.74999955 0.09210066 1 " Zn4NbMo,agm001187900,0.3279388487778472,239.33687531293887,222.3538832616004,0.241794146739667,"# generated using pymatgen data_NbZn4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90836752 _cell_length_b 4.90836752 _cell_length_c 4.90836752 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn4Mo _chemical_formula_sum 'Nb1 Zn4 Mo1' _cell_volume 83.61731589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zn Zn1 1 -0.87607790 1.62535930 -0.37464070 1 Zn Zn2 1 -0.37464070 1.12392210 -0.37464070 1 Zn Zn3 1 -0.37464070 1.62535930 -0.87607790 1 Zn Zn4 1 -0.37464070 1.62535930 -0.37464070 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " MgTaOs2,agm002696930,0.3433440079955625,201.13891320213912,179.58433695753564,0.2804405430857946,"# generated using pymatgen data_MgTaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40647570 _cell_length_b 4.40647570 _cell_length_c 4.40647570 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaOs2 _chemical_formula_sum 'Mg1 Ta1 Os2' _cell_volume 60.50052470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.50000000 1.50000000 -0.50000000 1 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " MgAlY2,agm003189717,0.3020613255030139,211.99380227177068,166.63595585747,0.086962486055657,"# generated using pymatgen data_Y2MgAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63618139 _cell_length_b 3.63618139 _cell_length_c 7.42155530 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgAl _chemical_formula_sum 'Y2 Mg1 Al1' _cell_volume 98.12643198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76345727 1 Y Y1 1 0.00000000 0.00000000 0.23654277 1 Mg Mg2 1 0.50000000 0.50000000 0.50000000 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " AlPd,agm001191669,0.3436194835141051,235.80716246802285,176.13600320763263,0.2770661632727422,"# generated using pymatgen data_AlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04050037 _cell_length_b 3.04050037 _cell_length_c 3.04050037 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPd _chemical_formula_sum 'Al1 Pd1' _cell_volume 28.10833881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.50000000 1 " Nb2Ti2Zn2,subst2325949,0.939943195567948,205.20610673018433,162.32725113246207,10.881293781021428,"# generated using pymatgen data_TiNbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73252858 _cell_length_b 2.73252856 _cell_length_c 12.96739179 _cell_angle_alpha 90.00033775 _cell_angle_beta 90.00033785 _cell_angle_gamma 80.54702356 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbZn _chemical_formula_sum 'Ti2 Nb2 Zn2' _cell_volume 95.50898804 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.31784513 0.31784513 0.51809596 1 Ti Ti1 1 0.81783327 0.81783327 0.98465094 1 Nb Nb2 1 0.31801280 0.31801280 0.15691487 1 Nb Nb3 1 0.81810382 0.81810382 0.34583694 1 Zn Zn4 1 0.81774191 0.81774191 0.67748140 1 Zn Zn5 1 0.31777207 0.31777207 0.82525990 1 " N3Hf4,agm003258132,0.6143769772384601,393.0328960609304,218.3030720872363,5.548840151859722,"# generated using pymatgen data_Hf4N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51843816 _cell_length_b 5.51843816 _cell_length_c 5.51843816 _cell_angle_alpha 70.30333921 _cell_angle_beta 48.04704481 _cell_angle_gamma 48.04704481 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf4N3 _chemical_formula_sum 'Hf4 N3' _cell_volume 91.09465132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23932019 0.23932019 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 0.76067941 0.76067941 1 N N4 1 0.50000000 0.24999990 -0.25000010 1 N N5 1 -0.50000000 0.74999990 0.24999990 1 N N6 1 0.00000000 0.00000000 0.00000000 1 " TiCuPd2,agm002191002,0.1474610384146917,260.03252217231176,232.39681487008795,5.796063012559563e-12,"# generated using pymatgen data_TiCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60100982 _cell_length_b 4.60100982 _cell_length_c 4.60100982 _cell_angle_alpha 72.74526798 _cell_angle_beta 49.58567915 _cell_angle_gamma 49.58567915 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuPd2 _chemical_formula_sum 'Ti1 Cu1 Pd2' _cell_volume 55.16208249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 0.49999990 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.74999984 0.24999984 1 Pd Pd3 1 0.50000000 0.24999984 0.74999984 1 " MoPd3,agm001280902,0.2908464555174797,230.0522398499139,214.17443763024028,0.0761524852031576,"# generated using pymatgen data_MoPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79602670 _cell_length_b 4.79602670 _cell_length_c 4.79602670 _cell_angle_alpha 68.67844538 _cell_angle_beta 47.01547116 _cell_angle_gamma 47.01547116 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPd3 _chemical_formula_sum 'Mo1 Pd3' _cell_volume 57.96990036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 0.50000000 0.25000000 -0.25000000 1 Pd Pd2 1 -0.50000000 0.75000000 0.25000000 1 Pd Pd3 1 0.00000000 0.50000000 0.50000000 1 " YLa3,agm003190749,1.210808301012653,96.525327859705,87.14495576589124,8.520707706829649,"# generated using pymatgen data_La3Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22675653 _cell_length_b 6.22675653 _cell_length_c 3.63539470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 70.54503791 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Y _chemical_formula_sum 'La3 Y1' _cell_volume 132.90540122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1.00000007 0.50000000 1 La La2 1 0.00000000 0.50000000 0.50000000 1 Y Y3 1 0.50000007 0.50000007 0.00000000 1 " Ti2ZnTa,agm001115799,0.9206670663076854,200.3000990967828,151.328960746259,9.795804347891982,"# generated using pymatgen data_TaTi2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24310168 _cell_length_b 3.24310168 _cell_length_c 6.09040550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Zn _chemical_formula_sum 'Ta1 Ti2 Zn1' _cell_volume 64.05710978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ti Ti1 1 0.00000000 0.00000000 0.74987606 1 Ti Ti2 1 0.00000000 0.00000000 0.25012383 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " Sc2RhOs,agm001223103,0.2326155101078846,263.0756399465729,218.896826188302,0.0035781891767727,"# generated using pymatgen data_Sc2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49987903 _cell_length_b 4.49987903 _cell_length_c 3.17255421 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2OsRh _chemical_formula_sum 'Sc2 Os1 Rh1' _cell_volume 64.24076876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Sc Sc1 1 0.50000000 0.00000000 0.00000000 1 Os Os2 1 0.50000000 0.50000000 0.49999986 1 Rh Rh3 1 0.00000000 0.00000000 0.49999986 1 " P2CaFe2,agm002938813,0.1958858126147485,381.0377184511172,315.3106293032052,9.368499092682546e-05,"# generated using pymatgen data_Ca(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52892694 _cell_length_b 5.52892694 _cell_length_c 5.52892694 _cell_angle_alpha 57.88936668 _cell_angle_beta 40.02375351 _cell_angle_gamma 40.02375351 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(FeP)2 _chemical_formula_sum 'Ca1 Fe2 P2' _cell_volume 69.28382352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 -0.50000000 0.74999996 0.24999996 1 Fe Fe2 1 0.50000000 0.24999996 -0.25000004 1 P P3 1 0.00000000 0.63849909 0.63849909 1 P P4 1 0.00000000 0.36150068 0.36150068 1 " Ti2AgW,agm001115560,0.4549589605754463,254.1557139274922,207.2617789604123,1.7163380835789677,"# generated using pymatgen data_Ti2AgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18791009 _cell_length_b 3.18791009 _cell_length_c 6.34640851 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AgW _chemical_formula_sum 'Ti2 Ag1 W1' _cell_volume 64.49709455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77191514 1 Ti Ti1 1 0.00000000 0.00000000 0.22808506 1 Ag Ag2 1 0.50000000 0.50000000 0.50000010 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Mg2P2La,agm002285266,0.2871336447962723,252.0006905507148,193.2184165731077,0.0599611981505113,"# generated using pymatgen data_La(MgP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23038866 _cell_length_b 4.23038718 _cell_length_c 7.02125643 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(MgP)2 _chemical_formula_sum 'La1 Mg2 P2' _cell_volume 108.81926838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.36601328 1 Mg Mg2 1 0.66666672 0.33333345 0.63398660 1 P P3 1 0.66666672 0.33333345 0.25777364 1 P P4 1 0.33333351 0.66666701 0.74222630 1 " In2LaPb,agm003179893,0.4249716476795885,121.1021289836924,105.22018958009863,0.6236325887597163,"# generated using pymatgen data_LaIn2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71234209 _cell_length_b 4.71234209 _cell_length_c 4.86369309 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIn2Pb _chemical_formula_sum 'La1 In2 Pb1' _cell_volume 108.00398585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 1 In In1 1 0.00000000 0.50000000 0.00000000 1 In In2 1 0.50000000 0.00000000 0.00000000 1 Pb Pb3 1 0.50000000 0.50000000 0.50000019 1 " ScTiGa,agm003600305,0.48770058864974,235.405598749392,202.69775379596743,2.274887055321087,"# generated using pymatgen data_ScTiGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88764905 _cell_length_b 3.88764905 _cell_length_c 7.33051994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiGa _chemical_formula_sum 'Sc2 Ti2 Ga2' _cell_volume 110.79212295 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.84413754 1 Sc Sc1 1 0.50000000 0.00000000 0.15586246 1 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.00000000 0.00000000 0.50000000 1 Ga Ga4 1 0.00000000 0.50000000 0.23918419 1 Ga Ga5 1 0.50000000 0.00000000 0.76081581 1 " Be4CuAg,agm003204324,0.1799006612533067,569.2706756647153,424.59157046569214,6.293700643861903e-06,"# generated using pymatgen data_Be4CuAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34514195 _cell_length_b 4.34514195 _cell_length_c 4.34514195 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4CuAg _chemical_formula_sum 'Be4 Cu1 Ag1' _cell_volume 58.00920433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37548260 1.62451740 -0.37548260 1 Be Be1 1 -0.37548260 1.62451740 -0.87355220 1 Be Be2 1 -0.37548260 1.12644780 -0.37548260 1 Be Be3 1 -0.87355220 1.62451740 -0.37548260 1 Cu Cu4 1 -0.75000000 2.25000000 -0.75000000 1 Ag Ag5 1 0.00000000 0.00000000 0.00000000 1 " Ni2SbPt,agm003183521,0.4389460162616881,152.88410583385286,122.39868243779682,0.8546451704882242,"# generated using pymatgen data_Ni2SbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91269130 _cell_length_b 3.91269130 _cell_length_c 3.61151189 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2SbPt _chemical_formula_sum 'Ni2 Sb1 Pt1' _cell_volume 55.28918873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb2 1 0.00000000 0.00000000 0.50000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " TiZr,subst52951,1.4079622462716714,173.32666416212405,151.42344313408944,17.923277251315675,"# generated using pymatgen data_ZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05703078 _cell_length_b 3.05703078 _cell_length_c 4.18026987 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi _chemical_formula_sum 'Zr1 Ti1' _cell_volume 39.06644947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 " Ni2GaZr,agm002294880,0.3248800096143083,235.166754088306,209.56624879937337,0.2109009689328474,"# generated using pymatgen data_ZrGaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04873112 _cell_length_b 4.04872970 _cell_length_c 7.97480997 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaNi2 _chemical_formula_sum 'Zr2 Ga2 Ni4' _cell_volume 113.21100442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.24999995 1 Zr Zr1 1 0.66666672 0.33333345 0.74999985 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.49999990 1 Ni Ni4 1 0.33333351 0.66666701 0.91503910 1 Ni Ni5 1 0.66666672 0.33333345 0.08496075 1 Ni Ni6 1 0.66666672 0.33333345 0.41503920 1 Ni Ni7 1 0.33333351 0.66666701 0.58496065 1 " FeNbTcHf,agm001398033,0.1467450730896984,280.8284900207055,259.8448440926444,3.7922180164511714e-12,"# generated using pymatgen data_HfNbFeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42235872 _cell_length_b 4.42235872 _cell_length_c 4.42235872 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbFeTc _chemical_formula_sum 'Hf1 Nb1 Fe1 Tc1' _cell_volume 61.15710313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " H4Cr2Mo2,subst2029031,0.8050332391368954,438.6638948078437,276.1967917739572,13.822400435345147,"# generated using pymatgen data_CrMoH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78348491 _cell_length_b 4.82113769 _cell_length_c 6.21366765 _cell_angle_alpha 121.15126177 _cell_angle_beta 116.61337009 _cell_angle_gamma 89.99863450 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMoH2 _chemical_formula_sum 'Cr2 Mo2 H4' _cell_volume 60.80440809 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.97994820 0.91873366 0.07087020 1 Cr Cr1 1 0.47994660 0.41873168 0.07086915 1 Mo Mo2 1 0.47995254 0.91872978 0.57086971 1 Mo Mo3 1 0.97995806 0.41873272 0.57087587 1 H H4 1 0.26693775 0.94336945 0.85784367 1 H H5 1 0.69299152 0.89408697 0.28390491 1 H H6 1 0.19299706 0.39408718 0.28390885 1 H H7 1 0.76694326 0.44336956 0.85784763 1 " MoTc2Pd,agm001215715,0.7277998728874845,219.08895990703937,204.18629736756287,8.068632292880062,"# generated using pymatgen data_Tc2MoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86399482 _cell_length_b 3.86399482 _cell_length_c 3.83501100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoPd _chemical_formula_sum 'Tc2 Mo1 Pd1' _cell_volume 57.25846299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000000 0.49999990 1 Pd Pd3 1 0.00000000 0.00000000 0.49999990 1 " AlScZr2,agm003191228,0.479670094202969,223.007650276876,198.411124624902,2.075440149824258,"# generated using pymatgen data_Zr2ScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36782586 _cell_length_b 5.36782586 _cell_length_c 5.36782586 _cell_angle_alpha 68.77204699 _cell_angle_beta 47.07505832 _cell_angle_gamma 47.07505832 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScAl _chemical_formula_sum 'Zr2 Sc1 Al1' _cell_volume 81.42318845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000010 0.25000010 1 Zr Zr1 1 0.50000000 0.25000010 -0.24999990 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.50000019 0.50000019 1 " ScYRu2,agm002184932,0.3325956670913988,212.5676786379927,191.14679279819185,0.2331378061229503,"# generated using pymatgen data_YScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61224366 _cell_length_b 4.61224366 _cell_length_c 4.61224366 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScRu2 _chemical_formula_sum 'Y1 Sc1 Ru2' _cell_volume 69.37799265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " ScGa2Y,agm001123231,0.2908130876924639,191.5787943334616,151.9100686443352,0.0539999214317967,"# generated using pymatgen data_YScGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43486333 _cell_length_b 3.43486333 _cell_length_c 6.77444699 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScGa2 _chemical_formula_sum 'Y1 Sc1 Ga2' _cell_volume 79.92686366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Ga Ga2 1 0.00000000 0.00000000 0.77290034 1 Ga Ga3 1 0.00000000 0.00000000 0.22709951 1 " PS3Y4,agm003562573,0.5177798289430658,227.87542859994105,185.1841988353708,2.6381482622906858,"# generated using pymatgen data_Y4PS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49711983 _cell_length_b 5.49711983 _cell_length_c 5.49711983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y4PS3 _chemical_formula_sum 'Y4 P1 S3' _cell_volume 166.11376128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.00000000 0.00000000 0.50000000 1 Y Y3 1 0.50000000 0.50000000 0.50000000 1 P P4 1 0.00000000 0.00000000 0.00000000 1 S S5 1 0.00000000 0.50000000 0.50000000 1 S S6 1 0.50000000 0.00000000 0.50000000 1 S S7 1 0.50000000 0.50000000 0.00000000 1 " HHf2TaZr,subst887121,5.005534047624092,96.59766677927529,6.960984634488712,2.491297273994789,"# generated using pymatgen data_Hf2ZrTaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53579624 _cell_length_b 4.53579624 _cell_length_c 4.11029289 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrTaH _chemical_formula_sum 'Hf2 Zr1 Ta1 H1' _cell_volume 84.56289517 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 0.00000000 0.50000000 0.00000000 1 Hf Hf2 1 0.50000000 0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.50000000 1 Ta Ta4 1 0.50000000 0.50000000 0.50000000 1 " Li2SiPt,agm002218477,0.5077634985865281,306.58648383177183,184.4371472059636,2.443358505030656,"# generated using pymatgen data_Li2SiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13383418 _cell_length_b 4.13383418 _cell_length_c 4.13383418 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiPt _chemical_formula_sum 'Li2 Si1 Pt1' _cell_volume 49.95099679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Li Li1 1 -0.25000000 0.75000000 -0.25000000 1 Si Si2 1 -0.75000000 2.25000000 -0.75000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " Zn2NbHf,agm001231943,0.4241912878676815,191.15401662553424,156.13569889250962,0.9173018582691708,"# generated using pymatgen data_HfNbZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11133066 _cell_length_b 4.11133066 _cell_length_c 3.87017234 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbZn2 _chemical_formula_sum 'Hf1 Nb1 Zn2' _cell_volume 65.41767722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Zn Zn3 1 0.00000000 0.50000000 0.00000000 1 " OSc2,agm002176887,0.41092764504671,369.0323167195936,314.0896545839864,1.557330684145936,"# generated using pymatgen data_Sc2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19563290 _cell_length_b 3.19563178 _cell_length_c 5.14497216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2O _chemical_formula_sum 'Sc2 O1' _cell_volume 45.50165833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.23621532 1 Sc Sc1 1 0.33333351 0.66666701 0.76378493 1 O O2 1 0.00000000 0.00000000 0.00000000 1 " Mo2RhRu2W,subst746395,0.8165798937923092,213.61567839566732,187.5584485515685,9.579951981974183,"# generated using pymatgen data_Mo2Ru2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77018309 _cell_length_b 4.72343218 _cell_length_c 6.80013639 _cell_angle_alpha 75.79712593 _cell_angle_beta 89.99999981 _cell_angle_gamma 89.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2Ru2RhW _chemical_formula_sum 'Mo2 Ru2 Rh1 W1' _cell_volume 86.25844010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99999998 0.23346073 0.34354909 1 Mo Mo1 1 0.00000002 0.76653927 0.65645091 1 Ru Ru2 1 0.50000051 0.74071281 0.33005639 1 Ru Ru3 1 0.50000049 0.25928719 0.66994261 1 Rh Rh4 1 0.50000000 0.49999900 -0.00000000 1 W W5 1 1.00000000 -0.00000000 0.00000000 1 " LiSc2Tc,agm002695852,0.3235508534288698,249.41852063553165,197.3675809101872,0.1920419531232934,"# generated using pymatgen data_LiSc2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59502779 _cell_length_b 4.59502779 _cell_length_c 4.59502779 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Tc _chemical_formula_sum 'Li1 Sc2 Tc1' _cell_volume 68.60399865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.75000000 0.75000000 0.75000000 1 Sc Sc2 1 0.25000000 0.25000000 0.25000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " MgSc2Tc,agm003186613,0.4860352929736793,217.2180106957539,176.7601690046724,1.9573939758656524,"# generated using pymatgen data_MgSc2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27582970 _cell_length_b 3.27582970 _cell_length_c 7.44822451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Tc _chemical_formula_sum 'Mg1 Sc2 Tc1' _cell_volume 79.92734598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Sc Sc1 1 0.00000000 0.00000000 0.80165080 1 Sc Sc2 1 0.00000000 0.00000000 0.19834912 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " TiZn6Zr,agm003771455,0.3848550498211801,207.72258198760525,159.5413220203054,0.5417827784822308,"# generated using pymatgen data_ZrTiZn6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67058782 _cell_length_b 5.67058584 _cell_length_c 4.28884703 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiZn6 _chemical_formula_sum 'Zr1 Ti1 Zn6' _cell_volume 119.43377164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999987 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.98124038 0.49062036 0.00000000 1 Zn Zn3 1 0.50937987 0.01875974 0.00000000 1 Zn Zn4 1 0.50937998 0.49062036 0.00000000 1 Zn Zn5 1 0.33676498 0.16838255 0.49999987 1 Zn Zn6 1 0.83161768 0.66323536 0.49999987 1 Zn Zn7 1 0.83161758 0.16838255 0.49999987 1 " Ir2Nb2RhTi,subst744618,1.174543530463114,155.35984171701435,44.285905740965646,4.235541151048616,"# generated using pymatgen data_TiNb2Ir2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85541753 _cell_length_b 4.75550224 _cell_length_c 7.08422643 _cell_angle_alpha 72.74048777 _cell_angle_beta 89.99999943 _cell_angle_gamma 90.00000404 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Ir2Rh _chemical_formula_sum 'Ti1 Nb2 Ir2 Rh1' _cell_volume 91.86466418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1 Nb Nb1 1 0.99999992 0.26070507 0.34655207 1 Nb Nb2 1 0.00000008 0.73929493 0.65344793 1 Ir Ir3 1 0.50000000 0.76538713 0.31536958 1 Ir Ir4 1 0.50000000 0.23461287 0.68462942 1 Rh Rh5 1 0.50000000 0.50000000 0.00000100 1 " Zr6InHg,agm003769210,0.3086964469830658,205.4297498368134,186.72994204062783,0.1196869796707148,"# generated using pymatgen data_Zr6InHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54438541 _cell_length_b 5.54438541 _cell_length_c 5.54438541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6InHg _chemical_formula_sum 'Zr6 In1 Hg1' _cell_volume 170.43556923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24830240 1 Zr Zr1 1 0.75169760 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.24830240 0.00000000 1 Zr Zr3 1 0.24830240 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.75169760 1 Zr Zr5 1 0.50000000 0.75169760 0.00000000 1 In In6 1 0.50000000 0.50000000 0.50000000 1 Hg Hg7 1 0.00000000 0.00000000 0.00000000 1 " CSc2Sn,agm003614559,0.2824025662437478,365.626843447956,210.03231851717496,0.054302320330987,"# generated using pymatgen data_Sc2SnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64315045 _cell_length_b 7.64314930 _cell_length_c 7.64315045 _cell_angle_alpha 25.19056816 _cell_angle_beta 25.19057616 _cell_angle_gamma 25.19056816 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnC _chemical_formula_sum 'Sc2 Sn1 C1' _cell_volume 71.17838472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27906946 0.27907057 0.27906946 1 Sc Sc1 1 0.72092925 0.72093211 0.72092925 1 Sn Sn2 1 0.49999937 0.50000136 0.49999937 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " NbTc2Hf,agm002713872,0.3066409535762653,259.74386560917463,244.25737445143864,0.1470344863950353,"# generated using pymatgen data_HfNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50637219 _cell_length_b 4.50637219 _cell_length_c 4.50637219 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbTc2 _chemical_formula_sum 'Hf1 Nb1 Tc2' _cell_volume 64.70922171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " SiSnZr6,subst18469,1.6049708215391392,166.1691875189734,145.91097988698914,19.92828547578877,"# generated using pymatgen data_Zr6SiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47923052 _cell_length_b 5.47923052 _cell_length_c 5.47923052 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6SiSn _chemical_formula_sum 'Zr6 Si1 Sn1' _cell_volume 164.49727869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75462501 1 Zr Zr1 1 0.50000000 0.24537499 0.00000000 1 Zr Zr2 1 0.75462501 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.24537499 1 Zr Zr4 1 0.50000000 0.75462501 0.00000000 1 Zr Zr5 1 0.24537499 0.00000000 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Sn Sn7 1 0.50000000 0.50000000 0.50000000 1 " Al5Ti3,agm002329070,0.2626358598473762,344.40822395701326,310.70883484521426,0.0331026893865699,"# generated using pymatgen data_Ti3Al5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.59314343 _cell_length_b 8.59314343 _cell_length_c 8.59314343 _cell_angle_alpha 37.58382461 _cell_angle_beta 26.33302053 _cell_angle_gamma 26.33302053 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al5 _chemical_formula_sum 'Ti3 Al5' _cell_volume 124.67060233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.24300937 0.24300937 1 Ti Ti2 1 0.00000000 0.75699085 0.75699085 1 Al Al3 1 0.00000000 0.50000010 0.50000010 1 Al Al4 1 0.50000000 0.12602566 -0.37397434 1 Al Al5 1 -0.50000000 0.62602566 0.12602566 1 Al Al6 1 -0.50000000 0.87397443 0.37397443 1 Al Al7 1 0.50000000 0.37397443 -0.12602557 1 " Mo2TaRe,agm003183308,0.3632062841020148,262.87291462723977,244.11817967390823,0.5697386799428529,"# generated using pymatgen data_TaReMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24078142 _cell_length_b 5.24078142 _cell_length_c 5.24078142 _cell_angle_alpha 50.06339471 _cell_angle_beta 62.53592617 _cell_angle_gamma 34.98994294 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaReMo2 _chemical_formula_sum 'Ta1 Re1 Mo2' _cell_volume 62.59949893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000011 0.50000000 0.49999989 1 Re Re1 1 0.49999989 0.50000028 -0.00000039 1 Mo Mo2 1 0.75135415 1.00000028 0.75135386 1 Mo Mo3 1 0.24864554 0.00000000 0.24864554 1 " CrIr2Ru,subst527656,0.9778529680715806,211.416493235036,182.68278137728396,13.040601125512437,"# generated using pymatgen data_CrIr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66304220 _cell_length_b 3.73567005 _cell_length_c 5.32301299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrIr2Ru _chemical_formula_sum 'Cr1 Ru1 Ir2' _cell_volume 52.95464790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Ir Ir1 1 0.00000000 0.00000000 0.99470132 1 Ir Ir2 1 0.00000000 0.00000000 0.50529868 1 Cr Cr3 1 0.50000000 0.50000000 0.75000000 1 " TiCuPt2,agm002244849,0.166736701401668,249.2808202130172,209.10499013026543,7.929302117986188e-08,"# generated using pymatgen data_TiCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61709466 _cell_length_b 4.61709466 _cell_length_c 4.61709466 _cell_angle_alpha 72.98704187 _cell_angle_beta 49.73723625 _cell_angle_gamma 49.73723625 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuPt2 _chemical_formula_sum 'Ti1 Cu1 Pt2' _cell_volume 55.97496501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 0.50000016 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.50000000 0.75000005 0.25000005 1 Pt Pt3 1 0.50000000 0.25000005 -0.24999995 1 " Nb3Rh,agm003263415,0.6261812381426531,229.3355569243192,211.85838973456308,5.650978565699583,"# generated using pymatgen data_Nb3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11007221 _cell_length_b 5.11007221 _cell_length_c 5.11007221 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Rh _chemical_formula_sum 'Nb6 Rh2' _cell_volume 133.43848772 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 0.50000000 1 Nb Nb1 1 0.75000000 0.00000000 0.50000000 1 Nb Nb2 1 0.00000000 0.50000000 0.25000000 1 Nb Nb3 1 0.00000000 0.50000000 0.75000000 1 Nb Nb4 1 0.50000000 0.75000000 0.00000000 1 Nb Nb5 1 0.50000000 0.25000000 0.00000000 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 Rh Rh7 1 0.50000000 0.50000000 0.50000000 1 " BeRuRh2,agm003172795,0.3267741773403796,289.4475830240227,258.8148292390212,0.2733879948450326,"# generated using pymatgen data_BeRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70087496 _cell_length_b 2.70087496 _cell_length_c 6.54255089 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRuRh2 _chemical_formula_sum 'Be1 Ru1 Rh2' _cell_volume 47.72611323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000004 1 Ru Ru1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.71663363 1 Rh Rh3 1 0.00000000 0.00000000 0.28336646 1 " MoTa2W,agm002162944,0.3286181151956513,229.886608218786,199.4891639769022,0.2207796544119927,"# generated using pymatgen data_Ta2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52709941 _cell_length_b 4.52709941 _cell_length_c 4.52709941 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MoW _chemical_formula_sum 'Ta2 Mo1 W1' _cell_volume 65.60623198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Ta Ta1 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " ScCoCuZr,agm001343885,0.6531919133399218,166.04880684060194,138.56794009075475,4.174537426964499,"# generated using pymatgen data_ZrScCoCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47623385 _cell_length_b 4.47623385 _cell_length_c 4.47623385 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScCoCu _chemical_formula_sum 'Zr1 Sc1 Co1 Cu1' _cell_volume 63.41957152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.50000000 1.50000000 -0.50000000 1 Co Co2 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu3 1 -0.75000000 2.25000000 -0.75000000 1 " V3MoTc2,agm003416676,0.3602465500581782,320.0575240749434,292.56068653173537,0.6457586038649648,"# generated using pymatgen data_V3Tc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00199743 _cell_length_b 3.00199743 _cell_length_c 9.03799059 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Tc2Mo _chemical_formula_sum 'V3 Tc2 Mo1' _cell_volume 81.45026794 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66931632 1 V V2 1 0.00000000 0.00000000 0.33068365 1 Tc Tc3 1 0.50000000 0.50000000 0.83490714 1 Tc Tc4 1 0.50000000 0.50000000 0.16509283 1 Mo Mo5 1 0.50000000 0.50000000 0.49999997 1 " RuRh,agm002181240,0.5438364724707451,247.2110810989087,225.87623559007935,3.8420845336159934,"# generated using pymatgen data_RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69552233 _cell_length_b 2.69552139 _cell_length_c 4.27237864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh _chemical_formula_sum 'Ru1 Rh1' _cell_volume 26.88351389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000000 1 Rh Rh1 1 0.33333351 0.66666701 0.00000000 1 " AgCd2Pt,agm003166977,0.2661357007407262,133.51404973191188,114.30128229357476,0.0144769393299469,"# generated using pymatgen data_Cd2AgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13095436 _cell_length_b 5.13095436 _cell_length_c 5.13095436 _cell_angle_alpha 67.38632721 _cell_angle_beta 46.19089902 _cell_angle_gamma 46.19089902 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2AgPt _chemical_formula_sum 'Cd2 Ag1 Pt1' _cell_volume 69.17440314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 -0.25000000 1 Ag Ag2 1 -0.50000000 0.75000000 0.25000000 1 Pt Pt3 1 0.00000000 0.49999995 0.49999995 1 " Cu2InHf,agm002266754,0.3366796435950101,148.33010315559457,124.51708955750898,0.1673657677451879,"# generated using pymatgen data_HfInCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48317198 _cell_length_b 4.48317198 _cell_length_c 4.48317198 _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 63.71492866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.50000000 0.50000000 0.50000000 1 Cu Cu2 1 0.75000000 0.75000000 0.75000000 1 Cu Cu3 1 0.25000000 0.25000000 0.25000000 1 " Mo6Rh2,subst49068,3.715625335473548,113.0976891826999,68.11044976680824,21.310721831813783,"# generated using pymatgen data_Mo3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92838621 _cell_length_b 4.92838621 _cell_length_c 4.92838621 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Rh _chemical_formula_sum 'Mo6 Rh2' _cell_volume 119.70552624 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000000 0.00000000 1 Mo Mo1 1 0.50000000 0.75000000 0.00000000 1 Mo Mo2 1 0.25000000 1.00000000 0.50000000 1 Mo Mo3 1 0.75000000 1.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.25000000 1 Mo Mo5 1 0.00000000 0.50000000 0.75000000 1 Rh Rh6 1 0.50000000 0.50000000 0.50000000 1 Rh Rh7 1 0.00000000 1.00000000 1.00000000 1 " ScCdHg2,agm002733659,0.3231709814996369,146.19841594431912,104.08547765476524,0.100322433524199,"# generated using pymatgen data_ScCdHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85661888 _cell_length_b 4.85661888 _cell_length_c 4.85661888 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCdHg2 _chemical_formula_sum 'Sc1 Cd1 Hg2' _cell_volume 81.00038345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 0.75000000 0.75000000 0.75000000 1 Hg Hg3 1 0.25000000 0.25000000 0.25000000 1 " Be2CoNi,agm002645290,0.1227450444792866,465.2716430263501,362.132105696681,9.43966941327878e-32,"# generated using pymatgen data_Be2CoNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63598992 _cell_length_b 3.63598992 _cell_length_c 3.63598992 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoNi _chemical_formula_sum 'Be2 Co1 Ni1' _cell_volume 33.99014486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Be Be1 1 -0.75000000 2.25000000 -0.75000000 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.50000000 1.50000000 -0.50000000 1 " Mn4RuTa,agm003199927,0.6702789451861059,291.4646699562184,255.780829990223,8.24693603209377,"# generated using pymatgen data_TaMn4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66900038 _cell_length_b 4.66900038 _cell_length_c 4.66900038 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn4Ru _chemical_formula_sum 'Ta1 Mn4 Ru1' _cell_volume 71.97086646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.87609830 0.37463390 0.37463390 1 Mn Mn2 1 0.37463390 0.37463390 0.37463390 1 Mn Mn3 1 0.37463390 0.37463390 0.87609830 1 Mn Mn4 1 0.37463390 0.87609830 0.37463390 1 Ru Ru5 1 0.75000000 0.75000000 0.75000000 1 " LiRh2Sb,agm002692988,0.2198881547419779,215.4515562027285,168.8293393402184,0.0009237810882854,"# generated using pymatgen data_LiSbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32170938 _cell_length_b 4.32170938 _cell_length_c 4.32170938 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSbRh2 _chemical_formula_sum 'Li1 Sb1 Rh2' _cell_volume 57.07575656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 0.25000000 0.25000000 0.25000000 1 " Rh,agm002180366,0.4752822415982045,250.49668086164135,231.5960006394527,2.327263768597241,"# generated using pymatgen data_Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68041115 _cell_length_b 2.68041021 _cell_length_c 4.36341183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh _chemical_formula_sum Rh2 _cell_volume 27.14935182 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.75000015 1 Rh Rh1 1 0.33333351 0.66666701 0.25000003 1 " TiV2Re,agm001099867,0.6267240398343041,294.67437593291163,259.871619129087,6.959169432459408,"# generated using pymatgen data_TiV2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27882480 _cell_length_b 4.27882480 _cell_length_c 4.27882480 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Re _chemical_formula_sum 'Ti1 V2 Re1' _cell_volume 55.39346300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 V V1 1 -0.25000000 0.75000000 -0.25000000 1 V V2 1 -0.75000000 2.25000000 -0.75000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " ZrTc2Hf,agm002754005,0.4037093254553897,231.9164804797947,216.7475468646684,0.972813024474138,"# generated using pymatgen data_HfZrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57983327 _cell_length_b 4.57983327 _cell_length_c 4.57983327 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTc2 _chemical_formula_sum 'Hf1 Zr1 Tc2' _cell_volume 67.92568167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " Nb6MoPt,agm003763575,0.7392030278100347,222.68387144428087,204.2225296687497,8.375677055116213,"# generated using pymatgen data_Nb6MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15061830 _cell_length_b 5.15061830 _cell_length_c 5.15061830 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6MoPt _chemical_formula_sum 'Nb6 Mo1 Pt1' _cell_volume 136.64007722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24861260 0.50000000 1 Nb Nb1 1 0.75138740 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.75138740 1 Nb Nb3 1 0.24861260 0.50000000 0.00000000 1 Nb Nb4 1 0.00000000 0.75138740 0.50000000 1 Nb Nb5 1 0.50000000 0.00000000 0.24861260 1 Mo Mo6 1 0.00000000 0.00000000 0.00000000 1 Pt Pt7 1 0.50000000 0.50000000 0.50000000 1 " BeZnPd2,agm001138943,0.2467924231937782,282.45886474169106,184.2145704913568,0.0080716089018253,"# generated using pymatgen data_BeZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77396651 _cell_length_b 2.77396651 _cell_length_c 6.40374051 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeZnPd2 _chemical_formula_sum 'Be1 Zn1 Pd2' _cell_volume 49.27607996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Zn Zn1 1 0.50000000 0.50000000 0.50000004 1 Pd Pd2 1 0.00000000 0.00000000 0.77890725 1 Pd Pd3 1 0.00000000 0.00000000 0.22109288 1 " Zr3Pt,agm003165621,0.674729225147856,162.25239186726105,115.9568906453594,3.8229389306741135,"# generated using pymatgen data_Zr3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33165049 _cell_length_b 3.33165049 _cell_length_c 7.19216718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Pt _chemical_formula_sum 'Zr3 Pt1' _cell_volume 79.83230044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Zr Zr1 1 0.50000000 0.50000000 0.22533357 1 Zr Zr2 1 0.50000000 0.50000000 0.77466656 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " LiNi4Zr,agm003202145,0.2148756460347796,266.0127491304065,230.8028881409213,0.0007644621441802,"# generated using pymatgen data_LiZrNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72794609 _cell_length_b 4.72794609 _cell_length_c 4.72794609 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrNi4 _chemical_formula_sum 'Li1 Zr1 Ni4' _cell_volume 74.73130213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.37425550 1.62574470 -0.37425550 1 Ni Ni3 1 -0.37425550 1.62574470 -0.87723370 1 Ni Ni4 1 -0.37425550 1.12276650 -0.37425550 1 Ni Ni5 1 -0.87723370 1.62574470 -0.37425550 1 " Rh2TaOs,agm003192864,0.3745474251603979,234.21244087095027,219.9109689463441,0.6286624314862317,"# generated using pymatgen data_TaOsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84655473 _cell_length_b 3.84655473 _cell_length_c 3.88873220 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOsRh2 _chemical_formula_sum 'Ta1 Os1 Rh2' _cell_volume 57.53761674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Os Os1 1 0.00000000 0.00000000 0.49999990 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " Al6CoLa,agm002196531,0.2732770640785409,303.531646005468,218.52373094654956,0.0385198307288097,"# generated using pymatgen data_LaAl6Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17692430 _cell_length_b 4.17692430 _cell_length_c 8.35498889 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl6Co _chemical_formula_sum 'La1 Al6 Co1' _cell_volume 145.76695605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.00000000 0.65579033 1 Al Al2 1 0.00000000 0.50000000 0.65579033 1 Al Al3 1 0.50000000 0.50000000 0.14875115 1 Al Al4 1 0.50000000 0.50000000 0.85124865 1 Al Al5 1 0.00000000 0.50000000 0.34420952 1 Al Al6 1 0.50000000 0.00000000 0.34420952 1 Co Co7 1 0.00000000 0.00000000 0.49999990 1 " MgRh2Sn,agm001214526,0.2379208809966926,172.85731707343663,116.99069141796718,0.002836335545618,"# generated using pymatgen data_MgSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33282625 _cell_length_b 4.33282625 _cell_length_c 3.29107617 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSnRh2 _chemical_formula_sum 'Mg1 Sn1 Rh2' _cell_volume 61.78463449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 " Sc2YRu3,agm003436168,0.4214945107777185,212.710988670139,189.348668341604,1.0749253331644024,"# generated using pymatgen data_YSc2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22878902 _cell_length_b 3.22878902 _cell_length_c 9.70625641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc2Ru3 _chemical_formula_sum 'Y1 Sc2 Ru3' _cell_volume 101.18848569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Sc Sc1 1 0.50000000 0.50000000 0.83940878 1 Sc Sc2 1 0.50000000 0.50000000 0.16059139 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.68025458 1 Ru Ru5 1 0.00000000 0.00000000 0.31974556 1 " Al2Zr3Hg,agm003439889,0.4423112218964188,214.5509235416784,170.54748099528425,1.2361077955915791,"# generated using pymatgen data_Zr3Al2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01527713 _cell_length_b 3.01527713 _cell_length_c 12.71059320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Al2Hg _chemical_formula_sum 'Zr3 Al2 Hg1' _cell_volume 115.56339392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.67872649 1 Zr Zr2 1 0.00000000 0.00000000 0.32127358 1 Al Al3 1 0.50000000 0.50000000 0.83719744 1 Al Al4 1 0.50000000 0.50000000 0.16280263 1 Hg Hg5 1 0.50000000 0.50000000 0.50000002 1 " CSTi2,agm003263110,0.14669799365398,551.4881310204706,456.0072171797465,6.421505599663035e-12,"# generated using pymatgen data_Ti2CS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16534491 _cell_length_b 3.16534380 _cell_length_c 11.14334986 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CS _chemical_formula_sum 'Ti4 C2 S2' _cell_volume 96.69149487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.40002886 1 Ti Ti1 1 0.66666672 0.33333345 0.90002892 1 Ti Ti2 1 0.66666672 0.33333345 0.59997125 1 Ti Ti3 1 0.33333351 0.66666701 0.09997120 1 C C4 1 0.00000000 0.00000000 0.50000006 1 C C5 1 0.00000000 0.00000000 0.00000000 1 S S6 1 0.66666672 0.33333345 0.25000003 1 S S7 1 0.33333351 0.66666701 0.75000009 1 " AlZr3,agm003186024,0.4548432255754265,214.47825315697264,197.55791451142943,1.631109938214323,"# generated using pymatgen data_Zr3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32992213 _cell_length_b 4.32992213 _cell_length_c 4.32992213 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Al _chemical_formula_sum 'Zr3 Al1' _cell_volume 81.17835697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.00000000 0.50000000 0.50000000 1 Zr Zr2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Ti2CrPt,agm001099593,0.1660913933266116,298.6144398563744,256.2868506974652,7.787953983456584e-08,"# generated using pymatgen data_Ti2CrPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30991283 _cell_length_b 4.30991283 _cell_length_c 4.30991283 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CrPt _chemical_formula_sum 'Ti2 Cr1 Pt1' _cell_volume 56.60964875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " SiCaTc,agm002020742,0.8945855241152159,183.33863059130687,124.90549476176116,7.694214169984464,"# generated using pymatgen data_CaSiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10567482 _cell_length_b 4.10567482 _cell_length_c 7.11063464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiTc _chemical_formula_sum 'Ca2 Si2 Tc2' _cell_volume 119.86088005 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17116289 1 Ca Ca1 1 0.50000000 0.00000000 0.82883734 1 Si Si2 1 0.00000000 0.50000000 0.68763159 1 Si Si3 1 0.50000000 0.00000000 0.31236864 1 Tc Tc4 1 0.00000000 0.00000000 0.50000012 1 Tc Tc5 1 0.50000000 0.50000000 0.50000012 1 " CaNiAs,agm002141609,0.2919275431295702,232.00161925923211,199.9560917530521,0.0739561214549831,"# generated using pymatgen data_CaNiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95434760 _cell_length_b 3.95434622 _cell_length_c 8.37135387 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNiAs _chemical_formula_sum 'Ca2 Ni2 As2' _cell_volume 113.36417051 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Ni Ni2 1 0.66666672 0.33333345 0.75000000 1 Ni Ni3 1 0.33333351 0.66666701 0.25000000 1 As As4 1 0.33333351 0.66666701 0.75000000 1 As As5 1 0.66666672 0.33333345 0.25000000 1 " B2CaCo3,agm002136890,0.17573741759119,472.0403846064636,354.66416424293027,1.917826208305225e-06,"# generated using pymatgen data_CaCo3B2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14254411 _cell_length_b 5.14254231 _cell_length_c 2.73513922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCo3B2 _chemical_formula_sum 'Ca1 Co3 B2' _cell_volume 62.64204368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000012 0.50000023 0.50000000 1 Co Co2 1 0.50000000 0.00000000 0.50000000 1 Co Co3 1 0.50000012 0.50000023 0.50000000 1 B B4 1 0.33333351 0.66666701 0.00000000 1 B B5 1 0.66666672 0.33333345 0.00000000 1 " HSc3Lu,agm001106163,0.3972981144839462,248.4759690903232,196.0781142349581,0.8046531253393735,"# generated using pymatgen data_LuSc3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57804591 _cell_length_b 4.57804591 _cell_length_c 4.57804591 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSc3H _chemical_formula_sum 'Lu1 Sc3 H1' _cell_volume 95.94899522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.50000000 1 Sc Sc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " BN3Zr4,agm003261030,0.4488771948277076,534.0482225853481,418.3059620072424,3.253961880492976,"# generated using pymatgen data_Zr4BN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62097118 _cell_length_b 4.62097118 _cell_length_c 4.62097118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4BN3 _chemical_formula_sum 'Zr4 B1 N3' _cell_volume 98.67332877 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.50000000 0.50000000 0.50000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.00000000 1 B B4 1 0.00000000 0.00000000 0.00000000 1 N N5 1 0.00000000 0.50000000 0.50000000 1 N N6 1 0.50000000 0.50000000 0.00000000 1 N N7 1 0.50000000 0.00000000 0.50000000 1 " ScGaRu2,agm002314067,0.7584144370500329,190.6135641059905,161.01381825891102,7.026326743874873,"# generated using pymatgen data_ScGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35063124 _cell_length_b 4.35063124 _cell_length_c 4.35063124 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGaRu2 _chemical_formula_sum 'Sc1 Ga1 Ru2' _cell_volume 58.22933420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ga Ga1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " Ir2Nb4Re6,subst604059,0.753844682474317,186.3707861931604,160.4503249352744,6.901743828714612,"# generated using pymatgen data_Nb2Re3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08429850 _cell_length_b 5.08429849 _cell_length_c 8.57041291 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Re3Ir _chemical_formula_sum 'Nb4 Re6 Ir2' _cell_volume 191.86442528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43141511 1 Nb Nb1 1 0.66666700 0.33333300 0.56858489 1 Nb Nb2 1 0.66666700 0.33333300 0.93141511 1 Nb Nb3 1 0.33333300 0.66666700 0.06858489 1 Re Re4 1 0.82818057 0.17181943 0.25000000 1 Re Re5 1 0.82818057 0.65636115 0.25000000 1 Re Re6 1 0.34363885 0.17181943 0.25000000 1 Re Re7 1 0.17181943 0.82818057 0.75000000 1 Re Re8 1 0.17181943 0.34363885 0.75000000 1 Re Re9 1 0.65636115 0.82818057 0.75000000 1 Ir Ir10 1 1.00000000 1.00000000 0.50000000 1 Ir Ir11 1 0.00000000 0.00000000 0.00000000 1 " Mn4MoTc,agm003195947,0.5448356466092132,315.83329759489743,283.8811037328994,4.861971260301622,"# generated using pymatgen data_Mn4TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63650131 _cell_length_b 4.63650131 _cell_length_c 4.63650131 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4TcMo _chemical_formula_sum 'Mn4 Tc1 Mo1' _cell_volume 70.47842064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37514670 1.12544010 -0.37514670 1 Mn Mn1 1 -0.37514670 1.62485330 -0.37514670 1 Mn Mn2 1 -0.37514670 1.62485330 -0.87455990 1 Mn Mn3 1 -0.87455990 1.62485330 -0.37514670 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " Al2ZrAg,agm003166152,0.2499130978720397,260.72124880782,213.45297637982247,0.0113121116870472,"# generated using pymatgen data_ZrAl2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18485719 _cell_length_b 4.18485719 _cell_length_c 3.95092367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl2Ag _chemical_formula_sum 'Zr1 Al2 Ag1' _cell_volume 69.19264369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Ag Ag3 1 0.00000000 0.00000000 0.49999979 1 " LiRhIn,agm003269235,0.2209623023544436,248.182377209922,161.95068892819654,0.0009814052425715,"# generated using pymatgen data_LiInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90708608 _cell_length_b 4.90708608 _cell_length_c 4.90708608 _cell_angle_alpha 55.36087469 _cell_angle_beta 38.35298818 _cell_angle_gamma 38.35298818 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInRh _chemical_formula_sum 'Li1 In1 Rh1' _cell_volume 45.16072800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67912947 0.67912947 1 In In1 1 0.00000000 0.99672082 0.99672082 1 Rh Rh2 1 0.00000000 0.32414990 0.32414990 1 " Cr4ZrHf,agm001173575,0.278795978873897,298.0650596724298,261.9919195050828,0.0584402576883228,"# generated using pymatgen data_HfZrCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96958415 _cell_length_b 4.96958415 _cell_length_c 4.96958415 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrCr4 _chemical_formula_sum 'Hf1 Zr1 Cr4' _cell_volume 86.78509617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 -0.87505670 1.62501890 -0.37498110 1 Cr Cr3 1 -0.37498110 1.12494330 -0.37498110 1 Cr Cr4 1 -0.37498110 1.62501890 -0.87505670 1 Cr Cr5 1 -0.37498110 1.62501890 -0.37498110 1 " HTi2MoSn,agm001619061,1.4651378446986822,201.3584683205106,109.36484890655254,13.993785336883612,"# generated using pymatgen data_Ti2SnMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23544442 _cell_length_b 4.23544442 _cell_length_c 3.81677074 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnMoH _chemical_formula_sum 'Ti2 Sn1 Mo1 H1' _cell_volume 68.46900975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti1 1 0.00000000 0.50000000 0.00000000 1 Sn Sn2 1 0.50000000 0.50000000 0.50000022 1 Mo Mo3 1 0.00000000 0.00000000 0.50000022 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " N2Hf3,agm003194435,0.3927491025853553,419.4429994214704,271.6818231831552,1.0433820487231549,"# generated using pymatgen data_Hf3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92150391 _cell_length_b 7.92150287 _cell_length_c 7.92150391 _cell_angle_alpha 23.25334550 _cell_angle_beta 23.25335041 _cell_angle_gamma 23.25334550 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3N2 _chemical_formula_sum 'Hf3 N2' _cell_volume 68.01738504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77886316 0.77886650 0.77886316 1 Hf Hf1 1 0.22113531 0.22113626 0.22113531 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.61102112 0.61102375 0.61102112 1 N N4 1 0.38897734 0.38897901 0.38897734 1 " LiNiZn,agm003161629,0.2282329078990511,269.5431113925766,190.21563037073545,0.0021896584054434,"# generated using pymatgen data_LiZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00850518 _cell_length_b 4.00850378 _cell_length_c 2.48136492 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnNi _chemical_formula_sum 'Li1 Zn1 Ni1' _cell_volume 34.52915626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.02903825 1 Zn Zn1 1 0.33333351 0.66666701 0.68648261 1 Ni Ni2 1 0.66666672 0.33333345 0.28447914 1 " LiSiRuRh,agm001304796,0.3432334159906589,301.911977329882,249.76066230644457,0.3893267770728753,"# generated using pymatgen data_LiSiRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05667092 _cell_length_b 4.05667092 _cell_length_c 4.05667092 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiRuRh _chemical_formula_sum 'Li1 Si1 Ru1 Rh1' _cell_volume 47.20568874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " HCr2NiRe,subst516292,0.5120002540270847,384.8292572202462,264.5178464196664,3.6166036971636335,"# generated using pymatgen data_Cr2ReNiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73239684 _cell_length_b 3.73239684 _cell_length_c 3.51586383 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2ReNiH _chemical_formula_sum 'Cr2 Re1 Ni1 H1' _cell_volume 48.97874712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Cr Cr1 1 0.00000000 0.50000000 0.00000000 1 Cr Cr2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.50000000 1 " HTi2InTa,agm001614517,0.737112380889467,232.6377285055348,146.47444007623977,6.024834393951578,"# generated using pymatgen data_TaTi2InH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30018819 _cell_length_b 4.30018819 _cell_length_c 3.86748605 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2InH _chemical_formula_sum 'Ta1 Ti2 In1 H1' _cell_volume 71.51607647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.00000000 0.00000000 1 Ti Ti2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MoTaTiV,subst1279573,1.004520998860147,229.59111607318653,202.97707753742105,15.120648788366946,"# generated using pymatgen data_TaTiVMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44042699 _cell_length_b 4.44042699 _cell_length_c 4.44042699 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiVMo _chemical_formula_sum 'Ta1 Ti1 V1 Mo1' _cell_volume 61.90977189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.25000000 0.25000000 0.25000000 1 Ta Ta3 1 0.75000000 0.75000000 0.75000000 1 " Si2Pt,agm002186390,0.5329275636104213,238.7441590785115,128.71349774542912,2.04735004134197,"# generated using pymatgen data_Si2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07052736 _cell_length_b 4.07052736 _cell_length_c 4.07052736 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2Pt _chemical_formula_sum 'Si2 Pt1' _cell_volume 47.69106661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 " Al3ZnZr2,agm003201916,0.7108465360541568,186.0425697004161,142.66473913955772,5.361510634172469,"# generated using pymatgen data_Zr2Al3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53727193 _cell_length_b 5.53727418 _cell_length_c 5.53727193 _cell_angle_alpha 57.53903028 _cell_angle_beta 57.53901686 _cell_angle_gamma 57.53903028 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Al3Zn _chemical_formula_sum 'Zr2 Al3 Zn1' _cell_volume 113.25916631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69693085 0.69692959 0.69693085 1 Zr Zr1 1 0.32912000 0.32911941 0.32912000 1 Al Al2 1 -0.17461156 0.33094168 0.33094209 1 Al Al3 1 0.33094209 0.33094168 -0.17461156 1 Al Al4 1 0.33094191 -0.17461161 0.33094191 1 Zn Zn5 1 -0.01332153 -0.01332151 -0.01332153 1 " OTi4,agm003298290,0.435758281027696,298.5669699669177,241.42542184362063,1.626025088442047,"# generated using pymatgen data_Ti4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10738512 _cell_length_b 4.10738512 _cell_length_c 4.10738512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4O _chemical_formula_sum 'Ti4 O1' _cell_volume 69.29410278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.50000000 1 Ti Ti2 1 0.00000000 0.50000000 0.50000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " Nb2TaV,subst1278830,1.2965417358028204,197.16755706961095,162.28871297486688,17.499443015727294,"# generated using pymatgen data_TaNb2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20594210 _cell_length_b 3.20594210 _cell_length_c 6.41820388 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2V _chemical_formula_sum 'Ta1 Nb2 V1' _cell_volume 65.96671488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76194024 1 Nb Nb1 1 0.00000000 0.00000000 0.23805976 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " Ir2Re6Zr4,subst95022,0.722078920187531,185.88780040952076,164.3343129411853,6.387276742189767,"# generated using pymatgen data_Zr2Re3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15944762 _cell_length_b 5.15944632 _cell_length_c 8.80967136 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000057 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Re3Ir _chemical_formula_sum 'Zr4 Re6 Ir2' _cell_volume 203.09378925 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333345 0.66666724 0.43295343 1 Zr Zr1 1 0.66666555 0.33333376 0.56704657 1 Zr Zr2 1 0.66666755 0.33333376 0.93295343 1 Zr Zr3 1 0.33333345 0.66666724 0.06704657 1 Re Re4 1 0.17088225 0.34176513 0.75000000 1 Re Re5 1 0.17088226 0.82911751 0.75000000 1 Re Re6 1 0.34176552 0.17088307 0.25000000 1 Re Re7 1 0.82911775 0.65823587 0.25000000 1 Re Re8 1 0.65823548 0.82911793 0.75000000 1 Re Re9 1 0.82911774 0.17088249 0.25000000 1 Ir Ir10 1 0.99999900 0.99999800 0.00000000 1 Ir Ir11 1 0.99999900 0.99999800 0.50000000 1 " Sc2CoPd,agm002183904,0.1809399404323484,218.1817556303845,171.47456703925582,3.2119829031580807e-06,"# generated using pymatgen data_Sc2CoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49195260 _cell_length_b 4.49195260 _cell_length_c 4.49195260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CoPd _chemical_formula_sum 'Sc2 Co1 Pd1' _cell_volume 64.09003342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Co Co2 1 -0.50000000 1.50000000 -0.50000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " NiZr2Tc,agm002168887,0.3493602749718249,220.56523648678703,204.5655117540019,0.363210517818012,"# generated using pymatgen data_Zr2TcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54482267 _cell_length_b 4.54482267 _cell_length_c 4.54482267 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcNi _chemical_formula_sum 'Zr2 Tc1 Ni1' _cell_volume 66.37978327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Zr Zr1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.50000000 1.50000000 -0.50000000 1 " HSnHf3,agm002493044,1.0558629914650304,184.2482253568137,104.34540277627237,8.558140136320231,"# generated using pymatgen data_Hf3SnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39149454 _cell_length_b 4.39149454 _cell_length_c 4.39149454 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3SnH _chemical_formula_sum 'Hf3 Sn1 H1' _cell_volume 84.69095724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Hf Hf2 1 0.50000000 0.00000000 0.00000000 1 Sn Sn3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ScY3,agm003165792,0.5787457834805154,156.5722265419913,139.38547099268382,2.926324305960688,"# generated using pymatgen data_Y3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87159691 _cell_length_b 4.87159691 _cell_length_c 4.87159691 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Sc _chemical_formula_sum 'Y3 Sc1' _cell_volume 115.61496176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Y Y1 1 0.50000000 0.00000000 0.50000000 1 Y Y2 1 0.50000000 0.50000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " TiTcTaRe,agm001294125,0.2830628330057719,280.4784454806039,254.63754061095293,0.067480581759126,"# generated using pymatgen data_TaTiReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41691733 _cell_length_b 4.41691733 _cell_length_c 4.41691733 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiReTc _chemical_formula_sum 'Ta1 Ti1 Re1 Tc1' _cell_volume 60.93163249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " AlTi3Mo2,agm003435944,0.7943600419711055,237.625870514954,196.87050837756297,9.515208687123828,"# generated using pymatgen data_Ti3AlMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20622650 _cell_length_b 3.20622650 _cell_length_c 9.13296503 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AlMo2 _chemical_formula_sum 'Ti3 Al1 Mo2' _cell_volume 93.88586075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.67984661 1 Ti Ti2 1 0.00000000 0.00000000 0.32015325 1 Al Al3 1 0.50000000 0.50000000 0.49999993 1 Mo Mo4 1 0.50000000 0.50000000 0.82788420 1 Mo Mo5 1 0.50000000 0.50000000 0.17211562 1 " RuTaOs2,agm003183831,0.791845812858261,196.29203390613057,180.4057135201917,8.620729592990866,"# generated using pymatgen data_TaOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86953954 _cell_length_b 3.86953954 _cell_length_c 3.89658762 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs2Ru _chemical_formula_sum 'Ta1 Os2 Ru1' _cell_volume 58.34491683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999990 1 " PCaNi,agm002232736,0.3104799264917739,309.465300915894,260.86540535623215,0.1764365914546596,"# generated using pymatgen data_CaNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79791858 _cell_length_b 3.79791725 _cell_length_c 4.16235546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNiP _chemical_formula_sum 'Ca1 Ni1 P1' _cell_volume 51.99491772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000009 1 P P2 1 0.66666672 0.33333345 0.50000009 1 " AlScHf2,agm001197607,0.444734539546644,200.94557740827815,166.0068083056117,1.2347972857000602,"# generated using pymatgen data_Hf2ScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28487645 _cell_length_b 4.28487645 _cell_length_c 4.31316949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ScAl _chemical_formula_sum 'Hf2 Sc1 Al1' _cell_volume 79.19050842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.49999990 1 Al Al3 1 0.50000000 0.50000000 0.49999990 1 " HNb2RuPd,agm001617016,0.5718023600554685,345.8618638971929,223.07850766801647,4.524851103519202,"# generated using pymatgen data_Nb2HPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05711170 _cell_length_b 4.05711170 _cell_length_c 3.90488887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2HPdRu _chemical_formula_sum 'Nb2 H1 Pd1 Ru1' _cell_volume 64.27507722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 Ru Ru4 1 0.00000000 0.00000000 0.50000000 1 " Ir2Mo2NbOs,subst745815,0.7863196198567303,209.6603833096083,187.0258437723069,8.817151436345233,"# generated using pymatgen data_NbMo2Ir2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78301490 _cell_length_b 4.78998070 _cell_length_c 6.91204047 _cell_angle_alpha 76.22345552 _cell_angle_beta 89.99999185 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2Ir2Os _chemical_formula_sum 'Nb1 Mo2 Ir2 Os1' _cell_volume 89.49081909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.23204705 0.33487484 1 Mo Mo2 1 -0.00000000 0.76795195 0.66512516 1 Ir Ir3 1 0.50000000 0.73123245 0.34004695 1 Ir Ir4 1 0.50000000 0.26876755 0.65995305 1 Os Os5 1 0.50000000 0.50000000 1.00000000 1 " Mo2RuRh,agm003183319,0.6834956787110702,230.36566470638195,216.04182993474905,7.3107802372367185,"# generated using pymatgen data_Mo2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72210767 _cell_length_b 3.85178507 _cell_length_c 5.46384718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2RuRh _chemical_formula_sum 'Mo2 Ru1 Rh1' _cell_volume 57.28829387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.74583233 1 Mo Mo1 1 0.00000000 0.00000000 0.25416787 1 Ru Ru2 1 0.50000000 0.50000014 0.50000010 1 Rh Rh3 1 0.50000000 0.50000014 0.00000000 1 " N4ZrHf3,agm003558451,0.7465627294522623,457.7854855115232,318.82436180571625,13.490115218085531,"# generated using pymatgen data_Hf3ZrN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51454782 _cell_length_b 4.51454782 _cell_length_c 4.51454782 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3ZrN4 _chemical_formula_sum 'Hf3 Zr1 N4' _cell_volume 92.01164035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Hf Hf2 1 0.50000000 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.00000000 0.00000000 1 N N5 1 0.00000000 0.50000000 0.00000000 1 N N6 1 0.00000000 0.00000000 0.50000000 1 N N7 1 0.50000000 0.50000000 0.50000000 1 " BeRh2,agm002201374,0.5575403959868886,272.3305918069788,232.112711754148,4.3104668187562005,"# generated using pymatgen data_BeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01463982 _cell_length_b 5.01463982 _cell_length_c 5.01463982 _cell_angle_alpha 45.27747570 _cell_angle_beta 31.58795829 _cell_angle_gamma 31.58795829 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRh2 _chemical_formula_sum 'Be1 Rh2' _cell_volume 34.48793067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.35188103 0.35188103 1 Rh Rh2 1 0.00000000 0.64811877 0.64811877 1 " TiIn2Hf,agm001116768,0.2832633855482363,210.26607558773367,173.56404281008793,0.0463859649849185,"# generated using pymatgen data_HfTiIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02007783 _cell_length_b 3.02007783 _cell_length_c 8.62059774 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiIn2 _chemical_formula_sum 'Hf1 Ti1 In2' _cell_volume 78.62735211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 In In2 1 0.00000000 0.00000000 0.76078435 1 In In3 1 0.00000000 0.00000000 0.23921562 1 " AlV3,agm005221329,0.8335324174398463,272.6709591881041,239.1636879551139,12.73665467441629,"# generated using pymatgen data_AlV3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61249164 _cell_length_b 2.61249164 _cell_length_c 8.35947071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 70.77196570 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV3 _chemical_formula_sum 'Al1 V3' _cell_volume 53.87157267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000007 0.50000007 0.26021024 1 V V2 1 0.00000000 0.00000000 0.50000007 1 V V3 1 0.50000007 0.50000007 0.73978990 1 " Ni4MoPt,agm003204492,0.2177121141875742,261.2831618156878,220.5777709401378,0.0009759336819105,"# generated using pymatgen data_Ni4MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63201708 _cell_length_b 4.63201708 _cell_length_c 4.63201708 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni4MoPt _chemical_formula_sum 'Ni4 Mo1 Pt1' _cell_volume 70.27412699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37465750 1.12397250 -0.37465750 1 Ni Ni1 1 -0.37465750 1.62534250 -0.37465750 1 Ni Ni2 1 -0.37465750 1.62534250 -0.87602750 1 Ni Ni3 1 -0.87602750 1.62534250 -0.37465750 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 Pt Pt5 1 -0.75000000 2.25000000 -0.75000000 1 " AlV3,agm001416257,0.626370462197929,253.7116246179617,204.6591247972217,5.484051338364692,"# generated using pymatgen data_AlV3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23582311 _cell_length_b 4.23582311 _cell_length_c 4.23582311 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV3 _chemical_formula_sum 'Al1 V3' _cell_volume 53.74009748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 -0.75000000 2.25000000 -0.75000000 1 V V3 1 -0.25000000 0.75000000 -0.25000000 1 " LiSiNiCu,agm001305307,0.24945055705157,327.2532202434505,258.62392113184023,0.0133325410004898,"# generated using pymatgen data_LiCuSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93911441 _cell_length_b 3.93911441 _cell_length_c 3.93911441 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuSiNi _chemical_formula_sum 'Li1 Cu1 Si1 Ni1' _cell_volume 43.21960420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Cu Cu1 1 -0.50000000 1.50000000 -0.50000000 1 Si Si2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " HC3V4,agm003264975,0.2107070494120861,616.0955672003901,477.4964742815957,0.0010047257132976,"# generated using pymatgen data_V4HC3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.53916994 _cell_length_b 9.53917136 _cell_length_c 9.53916994 _cell_angle_alpha 17.42706286 _cell_angle_beta 17.42702928 _cell_angle_gamma 17.42706286 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4HC3 _chemical_formula_sum 'V4 H1 C3' _cell_volume 67.94627453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87705692 0.87705191 0.87705692 1 V V1 1 0.12294475 0.12294405 0.12294475 1 V V2 1 0.37636220 0.37636005 0.37636220 1 V V3 1 0.62363950 0.62363594 0.62363950 1 H H4 1 0.00000000 0.00000000 0.00000000 1 C C5 1 0.25276106 0.25275962 0.25276106 1 C C6 1 0.50000085 0.49999799 0.50000085 1 C C7 1 0.74724064 0.74723637 0.74724064 1 " BeSiSc,agm002138785,0.2902655838254613,442.9186353768784,371.0979781307154,0.1292830533941312,"# generated using pymatgen data_ScBeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74601847 _cell_length_b 3.74601716 _cell_length_c 7.23866749 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBeSi _chemical_formula_sum 'Sc2 Be2 Si2' _cell_volume 87.96884411 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 0.50000010 1 Be Be2 1 0.66666672 0.33333345 0.75000013 1 Be Be3 1 0.33333351 0.66666701 0.25000003 1 Si Si4 1 0.66666672 0.33333345 0.25000003 1 Si Si5 1 0.33333351 0.66666701 0.75000013 1 " NiZr2Tc,agm003165718,0.3815788477046167,198.2595023706577,171.37531504403407,0.551516667386791,"# generated using pymatgen data_Zr2TcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50526711 _cell_length_b 4.50526711 _cell_length_c 3.26730981 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcNi _chemical_formula_sum 'Zr2 Tc1 Ni1' _cell_volume 66.31799795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.50000014 1 Ni Ni3 1 0.50000000 0.50000000 0.50000014 1 " BCNiHf,agm002200292,0.5371714881299126,522.2265330674287,347.6962965748655,5.686760244103121,"# generated using pymatgen data_HfNiBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32476060 _cell_length_b 3.32476060 _cell_length_c 7.42494847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNiBC _chemical_formula_sum 'Hf2 Ni2 B2 C2' _cell_volume 82.07562594 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84136317 1 Hf Hf1 1 0.50000000 0.00000000 0.15863691 1 Ni Ni2 1 0.00000000 0.00000000 0.50000004 1 Ni Ni3 1 0.50000000 0.50000000 0.50000004 1 B B4 1 0.50000000 0.00000000 0.66068373 1 B B5 1 0.00000000 0.50000000 0.33931636 1 C C6 1 0.00000000 0.50000000 0.13372996 1 C C7 1 0.50000000 0.00000000 0.86627013 1 " Mo2RuIr,agm003180923,0.8972447437690461,217.6611357559512,191.5492322937596,11.747967511616936,"# generated using pymatgen data_Mo2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76515147 _cell_length_b 4.40041228 _cell_length_c 4.74874671 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2IrRu _chemical_formula_sum 'Mo2 Ir1 Ru1' _cell_volume 57.78183099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.04819621 1 Mo Mo1 1 0.00000000 0.50000006 0.69902752 1 Ir Ir2 1 0.50000000 0.50000006 0.19738959 1 Ru Ru3 1 0.50000000 0.00000000 0.55538657 1 " Mo3Os,agm003264755,1.7292816088330891,175.46759493645257,136.45469900063787,20.486276620525302,"# generated using pymatgen data_Mo3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94345865 _cell_length_b 4.94345865 _cell_length_c 4.94345865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Os _chemical_formula_sum 'Mo6 Os2' _cell_volume 120.80717178 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 0.50000000 1 Mo Mo1 1 0.75000000 0.00000000 0.50000000 1 Mo Mo2 1 0.50000000 0.25000000 0.00000000 1 Mo Mo3 1 0.50000000 0.75000000 0.00000000 1 Mo Mo4 1 0.00000000 0.50000000 0.25000000 1 Mo Mo5 1 0.00000000 0.50000000 0.75000000 1 Os Os6 1 0.00000000 0.00000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " Be2V,agm001631144,0.3191711246133382,523.0740612260626,438.3757738139608,0.379405793526926,"# generated using pymatgen data_Be2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31802216 _cell_length_b 4.31802216 _cell_length_c 4.31802216 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2V _chemical_formula_sum 'Be4 V2' _cell_volume 56.92979266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.12500000 0.87500000 -0.62500000 1 Be Be1 1 -0.62500000 0.87500000 -0.12500000 1 Be Be2 1 -0.12500000 0.37500000 -0.12500000 1 Be Be3 1 -0.12500000 0.87500000 -0.12500000 1 V V4 1 -0.50000000 1.50000000 -0.50000000 1 V V5 1 -0.75000000 2.25000000 -0.75000000 1 " LiGeRhPd,agm001288276,0.2348565091060354,251.2085103013236,198.58120911711995,0.0038492069194576,"# generated using pymatgen data_LiGePdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17118868 _cell_length_b 4.17118868 _cell_length_c 4.17118868 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGePdRh _chemical_formula_sum 'Li1 Ge1 Pd1 Rh1' _cell_volume 51.31738376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Ge Ge1 1 -0.25000000 0.75000000 -0.25000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Al5TiNi,agm002134290,0.3627577434988298,318.312178435184,280.3363491786997,0.6491692052536946,"# generated using pymatgen data_TiAl5Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04679803 _cell_length_b 4.04679803 _cell_length_c 6.46407595 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl5Ni _chemical_formula_sum 'Ti1 Al5 Ni1' _cell_volume 105.85942015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.29500980 1 Al Al2 1 0.00000000 0.50000000 0.70499039 1 Al Al3 1 0.50000000 0.00000000 0.29500980 1 Al Al4 1 0.50000000 0.00000000 0.70499039 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Ni Ni6 1 0.00000000 0.00000000 0.50000013 1 " ScRh2Cd,agm002354278,0.2222712227035869,205.24108678330128,173.44237470716925,0.0011861748565416,"# generated using pymatgen data_ScCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48688951 _cell_length_b 4.48688951 _cell_length_c 4.48688951 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCdRh2 _chemical_formula_sum 'Sc1 Cd1 Rh2' _cell_volume 63.87356078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 0.25000000 0.25000000 0.25000000 1 " P2CaRh2,agm002349526,0.4070782623074549,337.0340724418187,271.64576653872723,1.27949042316764,"# generated using pymatgen data_Ca(PRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58135869 _cell_length_b 5.58135869 _cell_length_c 5.58135869 _cell_angle_alpha 60.61168564 _cell_angle_beta 41.80971020 _cell_angle_gamma 41.80971020 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(PRh)2 _chemical_formula_sum 'Ca1 P2 Rh2' _cell_volume 76.44607283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.61560401 0.61560401 1 P P2 1 0.00000000 0.38439578 0.38439578 1 Rh Rh3 1 0.50000000 0.74999983 0.24999983 1 Rh Rh4 1 0.50000000 0.24999983 0.74999983 1 " NbTaReOs,agm005189024,0.8386673712400744,188.7350426221309,166.77359069664402,8.98774558333758,"# generated using pymatgen data_TaNbReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16395000 _cell_length_b 4.45444927 _cell_length_c 4.48488647 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbReOs _chemical_formula_sum 'Ta1 Nb1 Re1 Os1' _cell_volume 63.20844155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000007 0.49999993 1 Re Re2 1 0.50000000 0.00000000 0.49999993 1 Os Os3 1 0.50000000 0.50000007 0.00000000 1 " ZnTcRh2,agm003192961,0.4258730880300879,238.728855835868,222.2734092389273,1.3305391834818718,"# generated using pymatgen data_ZnTcRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73994412 _cell_length_b 2.73994412 _cell_length_c 7.17605338 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTcRh2 _chemical_formula_sum 'Zn1 Tc1 Rh2' _cell_volume 53.87274070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Tc Tc1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.74958143 1 Rh Rh3 1 0.00000000 0.00000000 0.25041864 1 " Ti3Rh2Sn3,agm002190798,0.6394023069710388,205.15497445113607,177.41955789702226,5.03303326802901,"# generated using pymatgen data_Ti3Sn3Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32430046 _cell_length_b 7.32429790 _cell_length_c 3.00327081 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Sn3Rh2 _chemical_formula_sum 'Ti3 Sn3 Rh2' _cell_volume 139.52666976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.61285669 0.61285679 0.49999951 1 Ti Ti1 1 0.38714350 0.00000000 0.49999951 1 Ti Ti2 1 0.00000014 0.38714367 0.49999951 1 Sn Sn3 1 0.25701183 0.25701186 0.00000000 1 Sn Sn4 1 0.74298830 0.00000000 0.00000000 1 Sn Sn5 1 0.00000020 0.74298860 0.00000000 1 Rh Rh6 1 0.66666672 0.33333345 0.00000000 1 Rh Rh7 1 0.33333351 0.66666701 0.00000000 1 " CAsNb2,agm003263118,0.4538037442095906,400.18529516810014,301.1419299303183,2.466566144155982,"# generated using pymatgen data_Nb2AsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29368679 _cell_length_b 3.29368564 _cell_length_c 11.95913300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2AsC _chemical_formula_sum 'Nb4 As2 C2' _cell_volume 112.35559923 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.40541170 1 Nb Nb1 1 0.66666672 0.33333345 0.90541176 1 Nb Nb2 1 0.66666672 0.33333345 0.59458843 1 Nb Nb3 1 0.33333351 0.66666701 0.09458838 1 As As4 1 0.66666672 0.33333345 0.25000003 1 As As5 1 0.33333351 0.66666701 0.75000011 1 C C6 1 0.00000000 0.00000000 0.50000006 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " PCr,agm002122046,0.2596028472051586,419.7235269500122,365.1316859019086,0.0332872531143837,"# generated using pymatgen data_CrP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03310723 _cell_length_b 3.03310617 _cell_length_c 2.97678243 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrP _chemical_formula_sum 'Cr1 P1' _cell_volume 23.71663400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.49999990 1 P P1 1 0.33333351 0.66666701 0.00000000 1 " Ti6SbHg,agm003771464,0.6649788650962959,234.1760527804205,192.0135455319903,6.073852471500322,"# generated using pymatgen data_Ti6HgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77816108 _cell_length_b 5.77815906 _cell_length_c 4.72829233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6HgSb _chemical_formula_sum 'Ti6 Hg1 Sb1' _cell_volume 136.71432972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99330290 0.49665160 0.00000000 1 Ti Ti1 1 0.50334863 0.00669727 0.00000000 1 Ti Ti2 1 0.50334870 0.49665160 0.00000000 1 Ti Ti3 1 0.33434234 0.16717127 0.49999988 1 Ti Ti4 1 0.83282902 0.66565804 0.49999988 1 Ti Ti5 1 0.83282894 0.16717127 0.49999988 1 Hg Hg6 1 0.33333351 0.66666701 0.49999988 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 " Hf4Zr8,subst2206451,0.6832758762588208,166.81660193504183,144.47221452280723,4.899284392873495,"# generated using pymatgen data_HfZr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07783018 _cell_length_b 5.51445908 _cell_length_c 9.54542485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2 _chemical_formula_sum 'Hf4 Zr8' _cell_volume 267.28608702 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82980568 0.16779800 1 Hf Hf1 1 0.25000000 0.67019432 0.66779800 1 Hf Hf2 1 0.75000000 0.32980568 0.33220200 1 Hf Hf3 1 0.25000000 0.17019432 0.83220200 1 Zr Zr4 1 0.75000000 0.83835697 0.83309282 1 Zr Zr5 1 0.75000000 0.83192458 0.49853171 1 Zr Zr6 1 0.25000000 0.66807542 0.99853171 1 Zr Zr7 1 0.25000000 0.66164303 0.33309282 1 Zr Zr8 1 0.75000000 0.33835697 0.66690718 1 Zr Zr9 1 0.75000000 0.33192458 0.00146829 1 Zr Zr10 1 0.25000000 0.16807542 0.50146829 1 Zr Zr11 1 0.25000000 0.16164303 0.16690718 1 " CuPd,agm002146685,0.1589251874931677,192.3421302274162,162.87226259654906,2.933067428446482e-09,"# generated using pymatgen data_CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69492966 _cell_length_b 2.69492966 _cell_length_c 3.59650759 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPd _chemical_formula_sum 'Cu1 Pd1' _cell_volume 26.12016095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 " HCo3Mo,agm001105666,0.3557926844340097,332.30618983106297,288.74089334708407,0.5846950274067946,"# generated using pymatgen data_Co3MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59034618 _cell_length_b 3.59034618 _cell_length_c 3.59034618 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3MoH _chemical_formula_sum 'Co3 Mo1 H1' _cell_volume 46.28166499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ZrNbTc2,agm002753731,0.3138459244783188,266.6934752646053,253.5172343186508,0.1889284119126778,"# generated using pymatgen data_ZrNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52023574 _cell_length_b 4.52023574 _cell_length_c 4.52023574 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbTc2 _chemical_formula_sum 'Zr1 Nb1 Tc2' _cell_volume 65.30828142 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " ScNi2,agm003201032,0.2453332316345582,260.2252323095231,228.01055510223557,0.0091038341870561,"# generated using pymatgen data_ScNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81654556 _cell_length_b 4.81654556 _cell_length_c 4.81654556 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNi2 _chemical_formula_sum 'Sc2 Ni4' _cell_volume 79.01181191 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.12500000 0.87500000 -0.62500000 1 Ni Ni3 1 -0.62500000 0.87500000 -0.12500000 1 Ni Ni4 1 -0.12500000 0.87500000 -0.12500000 1 Ni Ni5 1 -0.12500000 0.37500000 -0.12500000 1 " Al6RhLa,agm002196556,0.2874798806685302,287.4716794289108,200.50359038863917,0.063057007543717,"# generated using pymatgen data_LaAl6Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25537058 _cell_length_b 4.25537058 _cell_length_c 8.38000342 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl6Rh _chemical_formula_sum 'La1 Al6 Rh1' _cell_volume 151.74660022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.00000000 0.66245338 1 Al Al2 1 0.00000000 0.50000000 0.66245338 1 Al Al3 1 0.50000000 0.50000000 0.14824796 1 Al Al4 1 0.50000000 0.50000000 0.85175184 1 Al Al5 1 0.00000000 0.50000000 0.33754642 1 Al Al6 1 0.50000000 0.00000000 0.33754642 1 Rh Rh7 1 0.00000000 0.00000000 0.49999990 1 " BCSc,agm003195422,0.1881848898067776,794.5587034026494,679.6745826594857,5.515782394098896e-05,"# generated using pymatgen data_ScBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90270791 _cell_length_b 2.90270690 _cell_length_c 7.18701481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBC _chemical_formula_sum 'Sc2 B2 C2' _cell_volume 52.44277234 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.33333351 0.66666701 0.75000014 1 B B3 1 0.66666672 0.33333345 0.25000006 1 C C4 1 0.33333351 0.66666701 0.25000006 1 C C5 1 0.66666672 0.33333345 0.75000014 1 " Rh3OsPt2,agm003436139,0.4956473954374196,207.42242816069384,178.37359248408586,2.139144079013928,"# generated using pymatgen data_OsPt2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69943401 _cell_length_b 2.69943401 _cell_length_c 11.58028307 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPt2Rh3 _chemical_formula_sum 'Os1 Pt2 Rh3' _cell_volume 84.38487414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.50000000 0.50000000 0.50000000 1 Pt Pt1 1 0.50000000 0.50000000 0.83229712 1 Pt Pt2 1 0.50000000 0.50000000 0.16770288 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.65898686 1 Rh Rh5 1 0.00000000 0.00000000 0.34101314 1 " HPd,subst15328,1.583053217584016,391.81802760698463,300.3722458754922,41.174229694320545,"# generated using pymatgen data_HPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87765984 _cell_length_b 2.87765984 _cell_length_c 2.87765984 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPd _chemical_formula_sum 'H1 Pd1' _cell_volume 16.85013439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 0.50000000 0.50000000 0.50000000 1 " TcRh3,agm003190863,0.3734705264980008,272.6198559904448,255.542930586166,0.7171239520293948,"# generated using pymatgen data_TcRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69861908 _cell_length_b 2.69861814 _cell_length_c 8.65132480 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRh3 _chemical_formula_sum 'Tc1 Rh3' _cell_volume 54.56274605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999997 1 Rh Rh1 1 0.00000000 0.00000000 0.74285705 1 Rh Rh2 1 0.00000000 0.00000000 0.25714285 1 Rh Rh3 1 0.33333351 0.66666701 0.00000000 1 " MnFeHfTa,agm001391672,0.111816542578702,294.4275597945166,261.3581295120778,3.294698996970561e-101,"# generated using pymatgen data_HfTaMnFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32445252 _cell_length_b 4.32445252 _cell_length_c 4.32445252 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaMnFe _chemical_formula_sum 'Hf1 Ta1 Mn1 Fe1' _cell_volume 57.18450984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 -0.25000000 0.75000000 -0.25000000 1 Fe Fe3 1 -0.75000000 2.25000000 -0.75000000 1 " O3Os,agm002171990,0.1722483469295775,756.5906387959458,542.6940356244642,1.1422705663137997e-06,"# generated using pymatgen data_OsO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72175887 _cell_length_b 3.72175887 _cell_length_c 3.72175887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsO3 _chemical_formula_sum 'Os1 O3' _cell_volume 51.55190237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.00000000 0.00000000 0.00000000 1 O O1 1 0.00000000 0.00000000 0.50000000 1 O O2 1 0.00000000 0.50000000 0.00000000 1 O O3 1 0.50000000 0.00000000 0.00000000 1 " ZrTaRe2,agm003633317,0.2385244909126813,231.01499198333968,214.54386384556372,0.0054234636004794,"# generated using pymatgen data_ZrTaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20700227 _cell_length_b 3.20700227 _cell_length_c 6.47405566 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaRe2 _chemical_formula_sum 'Zr1 Ta1 Re2' _cell_volume 66.58477910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Re Re2 1 0.00000000 0.00000000 0.76025818 1 Re Re3 1 0.00000000 0.00000000 0.23974167 1 " CAsNb2,agm005117763,0.526521775162848,415.1195623002544,307.4242472102955,4.669023159734159,"# generated using pymatgen data_Nb2AsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36155968 _cell_length_b 6.36155951 _cell_length_c 6.36155968 _cell_angle_alpha 29.69922420 _cell_angle_beta 29.69923289 _cell_angle_gamma 29.69922420 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2AsC _chemical_formula_sum 'Nb2 As1 C1' _cell_volume 55.95246568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93608819 0.93608819 0.93608819 1 Nb Nb1 1 0.73090382 0.73090382 0.73090382 1 As As2 1 0.50035200 0.50035200 0.50035200 1 C C3 1 0.33265537 0.33265537 0.33265537 1 " Si2Ni2La,agm002945342,0.473239916305843,257.7334689942084,195.82788261118688,1.936931729941939,"# generated using pymatgen data_La(SiNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56898821 _cell_length_b 5.56898821 _cell_length_c 5.56898821 _cell_angle_alpha 62.36857533 _cell_angle_beta 42.95484093 _cell_angle_gamma 42.95484093 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(SiNi)2 _chemical_formula_sum 'La1 Si2 Ni2' _cell_volume 79.23069706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.63297682 0.63297682 1 Si Si2 1 0.00000000 0.36702331 0.36702331 1 Ni Ni3 1 0.50000000 0.75000009 0.25000009 1 Ni Ni4 1 0.50000000 0.25000009 0.75000009 1 " GaZr2,agm003269363,0.55531913972033,193.16634722448967,173.9729240849724,3.183076858545372,"# generated using pymatgen data_Zr2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40764834 _cell_length_b 5.40764834 _cell_length_c 5.40764834 _cell_angle_alpha 120.48031338 _cell_angle_beta 75.73666530 _cell_angle_gamma 75.73666530 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ga _chemical_formula_sum 'Zr4 Ga2' _cell_volume 118.30691035 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19378580 0.15310710 -0.34689290 1 Zr Zr1 1 -0.50000000 0.65310710 -0.15310710 1 Zr Zr2 1 -0.19378580 0.84689290 0.34689290 1 Zr Zr3 1 0.50000000 0.34689290 0.15310710 1 Ga Ga4 1 0.00000000 0.75000000 0.75000000 1 Ga Ga5 1 0.00000000 0.25000000 0.25000000 1 " BeVRu2,agm002646535,0.5359208455713239,290.2577999137661,249.41862326645096,4.031964859275874,"# generated using pymatgen data_BeVRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07484545 _cell_length_b 4.07484545 _cell_length_c 4.07484545 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVRu2 _chemical_formula_sum 'Be1 V1 Ru2' _cell_volume 47.84300243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " Al4YLa,agm003204348,0.4475991528151113,240.80773991926912,198.51333850171815,1.5226170213548864,"# generated using pymatgen data_LaYAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61475432 _cell_length_b 5.61475432 _cell_length_c 5.61475432 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYAl4 _chemical_formula_sum 'La1 Y1 Al4' _cell_volume 125.16337798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.37501360 1.62498640 -0.37501360 1 Al Al3 1 -0.37501360 1.62498640 -0.87495920 1 Al Al4 1 -0.37501360 1.12504080 -0.37501360 1 Al Al5 1 -0.87495920 1.62498640 -0.37501360 1 " Cu4ZnZr,agm002146264,0.1701157628615417,207.36259987328697,180.71626141819223,2.029709467866697e-07,"# generated using pymatgen data_ZrZnCu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83720019 _cell_length_b 4.83720019 _cell_length_c 4.83720019 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnCu4 _chemical_formula_sum 'Zr1 Zn1 Cu4' _cell_volume 80.03264793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Zn Zn1 1 -0.50000000 1.50000000 -0.50000000 1 Cu Cu2 1 -0.87452020 2.12547980 -0.37643940 1 Cu Cu3 1 -0.37643940 2.12547980 -0.87452020 1 Cu Cu4 1 -0.87452020 2.62356060 -0.87452020 1 Cu Cu5 1 -0.87452020 2.12547980 -0.87452020 1 " Ti2NbTc3,agm003435930,0.3713567777406737,291.9951400763159,270.3327191208884,0.7313178390482127,"# generated using pymatgen data_Ti2NbTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10201139 _cell_length_b 3.10201139 _cell_length_c 9.28898863 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbTc3 _chemical_formula_sum 'Ti2 Nb1 Tc3' _cell_volume 89.38305804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.83694704 1 Ti Ti1 1 0.50000000 0.50000000 0.16305286 1 Nb Nb2 1 0.50000000 0.50000000 0.49999993 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.66964206 1 Tc Tc5 1 0.00000000 0.00000000 0.33035784 1 " NbHfRe2,agm001216962,0.2588460901556355,228.1788784394826,211.4796229017238,0.0185190838858212,"# generated using pymatgen data_HfNbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52770105 _cell_length_b 4.52770105 _cell_length_c 3.20678955 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbRe2 _chemical_formula_sum 'Hf1 Nb1 Re2' _cell_volume 65.73943196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Nb Nb1 1 0.00000000 0.00000000 0.49999986 1 Re Re2 1 0.00000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.00000000 0.00000000 1 " Al3CuSr,agm002367070,0.3260121885985582,280.4008358961982,227.55726726333012,0.2359186199103679,"# generated using pymatgen data_SrAl3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24204098 _cell_length_b 6.24204098 _cell_length_c 6.24204098 _cell_angle_alpha 57.65904702 _cell_angle_beta 39.87203072 _cell_angle_gamma 39.87203072 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl3Cu _chemical_formula_sum 'Sr1 Al3 Cu1' _cell_volume 99.08469154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.01107279 0.01107279 1 Al Al1 1 0.50000000 0.25414621 -0.24585379 1 Al Al2 1 0.00000000 0.40816006 0.40816006 1 Al Al3 1 -0.50000000 0.75414621 0.25414621 1 Cu Cu4 1 0.00000000 0.63415013 0.63415013 1 " AlTi2Os3,agm003436004,0.2775256467915337,292.50982817937194,245.7638837215668,0.052002045686836,"# generated using pymatgen data_Ti2AlOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04859413 _cell_length_b 3.04859413 _cell_length_c 9.07353681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlOs3 _chemical_formula_sum 'Ti2 Al1 Os3' _cell_volume 84.32878124 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.82877285 1 Ti Ti1 1 0.50000000 0.50000000 0.17122701 1 Al Al2 1 0.50000000 0.50000000 0.49999993 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.00000000 0.00000000 0.66492328 1 Os Os5 1 0.00000000 0.00000000 0.33507658 1 " SiTiTc2,agm002740920,0.5992335530228718,267.57369953597674,236.1079969783438,5.531918575023318,"# generated using pymatgen data_TiSiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24667410 _cell_length_b 4.24667410 _cell_length_c 4.24667410 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSiTc2 _chemical_formula_sum 'Ti1 Si1 Tc2' _cell_volume 54.15415732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " Tc,agm003283263,0.633212547873229,248.49879062149307,224.3751427334772,6.184212255276329,"# generated using pymatgen data_Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27379706 _cell_length_b 4.27379557 _cell_length_c 2.68942356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc _chemical_formula_sum Tc3 _cell_volume 42.54195338 _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 Tc Tc0 1 0.00000000 0.00000000 0.50000016 1 Tc Tc1 1 0.66666672 0.33333345 0.00000000 1 Tc Tc2 1 0.33333351 0.66666701 0.00000000 1 " Al3Co2Ni,agm003437842,0.1642908456153945,350.9251476770261,300.7613005814447,4.800119594597628e-08,"# generated using pymatgen data_Al3Co2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81351562 _cell_length_b 2.81351562 _cell_length_c 8.65940462 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Co2Ni _chemical_formula_sum 'Al3 Co2 Ni1' _cell_volume 68.54672264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.66985091 1 Al Al2 1 0.00000000 0.00000000 0.33014899 1 Co Co3 1 0.50000000 0.50000000 0.83377013 1 Co Co4 1 0.50000000 0.50000000 0.16622977 1 Ni Ni5 1 0.50000000 0.50000000 0.49999994 1 " Al2Zn,agm003161325,0.4539043314771571,292.7434328069368,230.7742064514387,1.8913012627463897,"# generated using pymatgen data_Al2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81493488 _cell_length_b 2.81493389 _cell_length_c 6.81942182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Zn _chemical_formula_sum 'Al2 Zn1' _cell_volume 46.79664172 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.67283655 1 Al Al1 1 0.66666672 0.33333345 0.32716349 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 " NSnHf2,agm005110663,0.421061884706441,363.7316948402211,228.8139795509115,1.2955044122067298,"# generated using pymatgen data_Hf2SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47115471 _cell_length_b 7.47115465 _cell_length_c 7.47115471 _cell_angle_alpha 24.93964453 _cell_angle_beta 24.93959719 _cell_angle_gamma 24.93964453 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2SnN _chemical_formula_sum 'Hf2 Sn1 N1' _cell_volume 65.22646419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94223376 0.94223754 0.94223376 1 Hf Hf1 1 0.72438242 0.72438532 0.72438242 1 Sn Sn2 1 0.50073637 0.50073838 0.50073637 1 N N3 1 0.33266031 0.33266165 0.33266031 1 " Ir2Nb4,subst13662,0.68942799540533,196.20610158577213,163.81922681279238,5.690765643020669,"# generated using pymatgen data_Nb2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87020999 _cell_length_b 5.35611162 _cell_length_c 4.87068110 _cell_angle_alpha 82.62341227 _cell_angle_beta 114.07555399 _cell_angle_gamma 65.79217622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ir _chemical_formula_sum 'Nb4 Ir2' _cell_volume 98.90680892 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.05110122 0.23308246 0.46102111 1 Nb Nb1 1 0.94889878 0.76691754 0.53897889 1 Nb Nb2 1 0.30595644 0.73309828 0.21579868 1 Nb Nb3 1 0.69404356 0.26690172 0.78420132 1 Ir Ir4 1 0.66601987 0.74994669 0.91598189 1 Ir Ir5 1 0.33398013 0.25005331 0.08401811 1 " NbOTi2Zr,subst246171,0.5587190173819659,241.74775503729123,175.27256504402223,3.286810103977211,"# generated using pymatgen data_ZrTi2NbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13355986 _cell_length_b 4.13355986 _cell_length_c 4.42089138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2NbO _chemical_formula_sum 'Zr1 Ti2 Nb1 O1' _cell_volume 75.53675201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 O O1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.00000000 1 Ti Ti4 1 0.50000000 0.00000000 0.00000000 1 " Al3Co2Os,agm003439756,0.2250429932011728,278.29647077484304,218.3845695529614,0.0019150681069712,"# generated using pymatgen data_Al3Co2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89176347 _cell_length_b 2.89176347 _cell_length_c 8.66344285 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Co2Os _chemical_formula_sum 'Al3 Co2 Os1' _cell_volume 72.44627317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.67771670 1 Al Al2 1 0.00000000 0.00000000 0.32228336 1 Co Co3 1 0.50000000 0.50000000 0.84064651 1 Co Co4 1 0.50000000 0.50000000 0.15935356 1 Os Os5 1 0.50000000 0.50000000 0.50000003 1 " Ti2ReOs,agm002744681,0.3080648849050167,295.2460365946207,257.41647734258686,0.1619288793947128,"# generated using pymatgen data_Ti2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34629294 _cell_length_b 4.34629294 _cell_length_c 4.34629294 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReOs _chemical_formula_sum 'Ti2 Re1 Os1' _cell_volume 58.05531502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " TcW,subst587237,2.490907709284372,145.3354462526812,114.1040944539241,23.894898917520468,"# generated using pymatgen data_TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09697076 _cell_length_b 3.09697076 _cell_length_c 3.09697076 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcW _chemical_formula_sum 'Tc1 W1' _cell_volume 29.70375237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 W W1 1 1.00000000 1.00000000 1.00000000 1 " GaRh,agm001191511,0.2404022310264074,210.4881736585831,190.00847483670336,0.0054742036767945,"# generated using pymatgen data_GaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99669825 _cell_length_b 2.99669825 _cell_length_c 2.99669825 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaRh _chemical_formula_sum 'Ga1 Rh1' _cell_volume 26.91095086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 " Al2RuPd,agm001086559,0.1649228561854204,297.1123797876389,239.53797898899708,4.814852241235319e-08,"# generated using pymatgen data_Al2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23790246 _cell_length_b 4.23790246 _cell_length_c 4.23790246 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2PdRu _chemical_formula_sum 'Al2 Pd1 Ru1' _cell_volume 53.81927859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Al Al1 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " MgYCd2,agm002699596,0.277019589379972,168.4202501625024,130.46254923546456,0.0270315624736029,"# generated using pymatgen data_YMgCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01816419 _cell_length_b 5.01816419 _cell_length_c 5.01816419 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgCd2 _chemical_formula_sum 'Y1 Mg1 Cd2' _cell_volume 89.35515294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Cd Cd2 1 0.75000000 0.75000000 0.75000000 1 Cd Cd3 1 0.25000000 0.25000000 0.25000000 1 " IrNb,subst550526,0.745774286531156,189.6970084606284,158.94815615270076,6.677607566559787,"# generated using pymatgen data_NbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84474913 _cell_length_b 2.84474913 _cell_length_c 3.85138467 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbIr _chemical_formula_sum 'Nb1 Ir1' _cell_volume 31.16770644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.50000000 0.50000000 0.50000000 1 " AlSc2Fe,agm003168793,0.2093075250672303,298.1167923114044,254.42852779799685,0.0004557771654539,"# generated using pymatgen data_Sc2AlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16393730 _cell_length_b 3.16393730 _cell_length_c 6.68098266 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlFe _chemical_formula_sum 'Sc2 Al1 Fe1' _cell_volume 66.87997177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71705926 1 Sc Sc1 1 0.00000000 0.00000000 0.28294069 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Fe Fe3 1 0.50000000 0.50000000 0.50000000 1 " Be3Ni,agm003264545,0.486790566644042,483.14354044700406,338.5290288517177,3.7790122236593104,"# generated using pymatgen data_Be3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57611336 _cell_length_b 4.57611176 _cell_length_c 3.66372788 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Ni _chemical_formula_sum 'Be6 Ni2' _cell_volume 66.44268677 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83351468 0.66702936 0.24999988 1 Be Be1 1 0.33297100 0.16648561 0.24999988 1 Be Be2 1 0.83351460 0.16648561 0.24999988 1 Be Be3 1 0.16648555 0.33297110 0.74999963 1 Be Be4 1 0.66702923 0.83351485 0.74999963 1 Be Be5 1 0.16648563 0.83351485 0.74999963 1 Ni Ni6 1 0.33333351 0.66666701 0.24999988 1 Ni Ni7 1 0.66666672 0.33333345 0.74999963 1 " LiScNiIn,agm001356783,0.3361826072040051,264.23471042063034,213.27225309185584,0.2834403423206295,"# generated using pymatgen data_LiScInNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45596538 _cell_length_b 4.45596538 _cell_length_c 4.45596538 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScInNi _chemical_formula_sum 'Li1 Sc1 In1 Ni1' _cell_volume 62.56197160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 1 Sc Sc1 1 -0.50000000 1.50000000 -0.50000000 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " SiRhPd,agm001236110,0.1673991077795214,303.7432489464877,230.33364741216465,1.0911241598190548e-07,"# generated using pymatgen data_SiPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95176148 _cell_length_b 3.95176148 _cell_length_c 3.95176148 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPdRh _chemical_formula_sum 'Si1 Pd1 Rh1' _cell_volume 43.63722974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Pd Pd1 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " Ti2Ni,agm002190622,0.3683403931950373,242.3500379482139,202.1622093262836,0.5189249516218084,"# generated using pymatgen data_Ti2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25624295 _cell_length_b 5.25624295 _cell_length_c 5.25624295 _cell_angle_alpha 47.43965045 _cell_angle_beta 33.05123532 _cell_angle_gamma 33.05123532 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Ni _chemical_formula_sum 'Ti2 Ni1' _cell_volume 43.02782218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65731492 0.65731492 1 Ti Ti1 1 0.00000000 0.34268521 0.34268521 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 " ZrIn,agm003184824,0.2792152317101946,193.18261755888852,168.16813964666977,0.0381696103312938,"# generated using pymatgen data_ZrIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73228846 _cell_length_b 5.73228846 _cell_length_c 5.73228846 _cell_angle_alpha 62.74368778 _cell_angle_beta 43.19855201 _cell_angle_gamma 43.19855201 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrIn _chemical_formula_sum 'Zr2 In2' _cell_volume 87.16969417 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 0.49999987 1 Zr Zr1 1 0.50000000 0.24999978 0.74999978 1 In In2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.74999978 0.24999978 1 " ScZnAg,agm002354961,0.4189753297668033,193.1948413099384,150.62743745851745,0.8297423309645153,"# generated using pymatgen data_ScZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49756864 _cell_length_b 4.49756707 _cell_length_c 5.97532128 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnAg _chemical_formula_sum 'Sc2 Zn2 Ag2' _cell_volume 104.67604152 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.33333351 0.66666701 0.25000004 1 Zn Zn3 1 0.66666672 0.33333345 0.75000004 1 Ag Ag4 1 0.33333351 0.66666701 0.75000004 1 Ag Ag5 1 0.66666672 0.33333345 0.25000004 1 " HMo2TcPd,agm001617003,0.6845894813525881,332.96900242668283,228.54151148423557,7.829157884632321,"# generated using pymatgen data_TcMo2HPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94773923 _cell_length_b 3.94773923 _cell_length_c 3.89670681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2HPd _chemical_formula_sum 'Tc1 Mo2 H1 Pd1' _cell_volume 60.72879253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000020 1 Mo Mo1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pd Pd4 1 0.50000000 0.50000000 0.50000020 1 " NbRu2Ti,subst49881,1.0102897173602383,212.77582683131243,192.9717432635552,14.4805262911456,"# generated using pymatgen data_TiNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37773394 _cell_length_b 4.37773394 _cell_length_c 4.37773394 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbRu2 _chemical_formula_sum 'Ti1 Nb1 Ru2' _cell_volume 59.32436415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999900 0.74999900 0.74999900 1 Nb Nb1 1 0.25000000 0.25000000 0.25000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.49999900 0.49999900 0.49999900 1 " Al3Ru2Rh,agm002327442,0.2595741221982683,288.62453474888343,250.29671861824656,0.0227842965283572,"# generated using pymatgen data_Al3Ru2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97215819 _cell_length_b 2.97215819 _cell_length_c 8.93670010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ru2Rh _chemical_formula_sum 'Al3 Ru2 Rh1' _cell_volume 78.94434473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.67012137 1 Al Al2 1 0.00000000 0.00000000 0.32987869 1 Ru Ru3 1 0.50000000 0.50000000 0.83317824 1 Ru Ru4 1 0.50000000 0.50000000 0.16682183 1 Rh Rh5 1 0.50000000 0.50000000 0.50000003 1 " Zr2MoRh,agm003192805,0.4671925948092977,218.2247029501115,198.4946120832096,1.850805648540057,"# generated using pymatgen data_Zr2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27933180 _cell_length_b 3.27933180 _cell_length_c 6.54990450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MoRh _chemical_formula_sum 'Zr2 Mo1 Rh1' _cell_volume 70.43778463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75030178 1 Zr Zr1 1 0.00000000 0.00000000 0.24969837 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000005 1 " LiZnGaPd,agm002284033,0.4084250685752543,216.50605000875325,147.24549549391355,0.7071779202600608,"# generated using pymatgen data_LiZnGaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25867121 _cell_length_b 4.25867121 _cell_length_c 4.25867121 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnGaPd _chemical_formula_sum 'Li1 Zn1 Ga1 Pd1' _cell_volume 54.61442152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zn Zn1 1 -0.50000000 1.50000000 -0.50000000 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 -0.25000000 0.75000000 -0.25000000 1 " LiOSiSc2,agm001640116,0.2779443435463804,384.8035263370906,309.25598291412626,0.0666097003928909,"# generated using pymatgen data_LiSc2SiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27175021 _cell_length_b 4.27175021 _cell_length_c 3.86932571 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2SiO _chemical_formula_sum 'Li1 Sc2 Si1 O1' _cell_volume 70.60687437 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Si Si3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " C2Ga2Mo4,subst387,0.6874938644059317,384.7803304662633,253.53396058504796,8.784866475549547,"# generated using pymatgen data_GaMo2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03350180 _cell_length_b 3.03350180 _cell_length_c 13.05598785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMo2C _chemical_formula_sum 'Ga2 Mo4 C2' _cell_volume 104.04683737 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.25000000 1 Ga Ga1 1 0.66666700 0.33333300 0.75000000 1 Mo Mo2 1 0.33333300 0.66666700 0.58897849 1 Mo Mo3 1 0.66666700 0.33333300 0.41102151 1 Mo Mo4 1 0.66666700 0.33333300 0.08897849 1 Mo Mo5 1 0.33333300 0.66666700 0.91102151 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000000 1 " TiTcHf,agm002028223,0.8433947122474132,212.2816401636929,179.60886020955337,9.808641804605456,"# generated using pymatgen data_HfTiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44291548 _cell_length_b 5.44291548 _cell_length_c 5.44291548 _cell_angle_alpha 48.94268681 _cell_angle_beta 34.06457398 _cell_angle_gamma 34.06457398 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiTc _chemical_formula_sum 'Hf1 Ti1 Tc1' _cell_volume 50.36706262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04052439 0.04052439 1 Ti Ti1 1 0.00000000 0.73884037 0.73884037 1 Tc Tc2 1 0.00000000 0.37643559 0.37643559 1 " SSeY2,agm005107186,0.1288153936359715,264.20841042795666,226.81243593310128,6.304853117462924e-23,"# generated using pymatgen data_Y2SeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15564574 _cell_length_b 7.15564528 _cell_length_c 7.15564574 _cell_angle_alpha 31.23939121 _cell_angle_beta 31.23941141 _cell_angle_gamma 31.23939121 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2SeS _chemical_formula_sum 'Y2 Se1 S1' _cell_volume 87.45343222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92589363 0.92589363 0.92589363 1 Y Y1 1 0.74117433 0.74117433 0.74117433 1 Se Se2 1 0.50111997 0.50111997 0.50111997 1 S S3 1 0.33179927 0.33179927 0.33179927 1 " NZr3Cd,agm002534478,0.3377922421291421,266.965212279277,186.415260202808,0.2573463995007981,"# generated using pymatgen data_Zr3CdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45927103 _cell_length_b 4.45927103 _cell_length_c 4.45927103 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3CdN _chemical_formula_sum 'Zr3 Cd1 N1' _cell_volume 88.67304188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.00000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " MoTaW,agm003160557,0.1723611008002269,253.89925105748577,235.78989548538763,5.122270279136394e-07,"# generated using pymatgen data_TaMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29039527 _cell_length_b 5.29039527 _cell_length_c 5.29039527 _cell_angle_alpha 50.25377893 _cell_angle_beta 34.94581170 _cell_angle_gamma 34.94581170 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMoW _chemical_formula_sum 'Ta1 Mo1 W1' _cell_volume 48.34261114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66568945 0.66568945 1 Mo Mo1 1 0.00000000 0.99677864 0.99677864 1 W W2 1 0.00000000 0.33753175 0.33753175 1 " Nb4Os2Tc6,subst193683,1.17604917923501,190.8166342511717,154.8962032065369,14.69925238876056,"# generated using pymatgen data_Nb2Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05745199 _cell_length_b 5.05745199 _cell_length_c 8.45084923 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tc3Os _chemical_formula_sum 'Nb4 Tc6 Os2' _cell_volume 187.19511979 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43524612 1 Nb Nb1 1 0.66666700 0.33333300 0.93524612 1 Nb Nb2 1 0.66666700 0.33333300 0.56475388 1 Nb Nb3 1 0.33333300 0.66666700 0.06475388 1 Tc Tc4 1 0.65437332 0.82718666 0.75000000 1 Tc Tc5 1 0.34562668 0.17281334 0.25000000 1 Tc Tc6 1 0.82718666 0.17281334 0.25000000 1 Tc Tc7 1 0.17281334 0.34562568 0.75000000 1 Tc Tc8 1 0.17281334 0.82718666 0.75000000 1 Tc Tc9 1 0.82718666 0.65437332 0.25000000 1 Os Os10 1 0.00000000 0.00000000 0.50000000 1 Os Os11 1 0.00000000 0.00000000 0.00000000 1 " TiMoHf,agm001259753,1.0901931057867902,175.00214325572352,134.8602446870264,11.511452050379203,"# generated using pymatgen data_HfTiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52019996 _cell_length_b 4.52019838 _cell_length_c 2.94474755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiMo _chemical_formula_sum 'Hf1 Ti1 Mo1' _cell_volume 52.10672682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.96079922 1 Ti Ti1 1 0.33333351 0.66666701 0.39382161 1 Mo Mo2 1 0.66666672 0.33333345 0.64538056 1 " Li2AlCa,agm002156115,0.3781563308587612,295.2598958957723,226.8772350630514,0.6907440649770166,"# generated using pymatgen data_Li2CaAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87244503 _cell_length_b 4.87244503 _cell_length_c 4.87244503 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CaAl _chemical_formula_sum 'Li2 Ca1 Al1' _cell_volume 81.79482862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Li Li1 1 -0.25000000 0.75000000 -0.25000000 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 -0.50000000 1.50000000 -0.50000000 1 " Cr4Tc,agm003195005,0.7615393615218254,305.5956576492216,286.4814322415981,12.559960913850867,"# generated using pymatgen data_Cr4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75678723 _cell_length_b 4.75678723 _cell_length_c 4.75678723 _cell_angle_alpha 144.95812933 _cell_angle_beta 84.79993750 _cell_angle_gamma 84.79993750 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4Tc _chemical_formula_sum 'Cr4 Tc1' _cell_volume 58.93249410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79608540 0.80697527 0.39694247 1 Cr Cr1 1 0.41003280 0.39694180 0.19302720 1 Cr Cr2 1 0.20391460 0.19302720 0.60306000 1 Cr Cr3 1 0.58996720 0.60306067 0.80697527 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 " MgGaRh,agm001836405,0.4867587468355552,185.6793385858936,131.52968494488456,1.4677463876300687,"# generated using pymatgen data_MgGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11806935 _cell_length_b 5.11806935 _cell_length_c 5.11806935 _cell_angle_alpha 51.56388092 _cell_angle_beta 35.82379188 _cell_angle_gamma 35.82379188 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaRh _chemical_formula_sum 'Mg1 Ga1 Rh1' _cell_volume 45.67559609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.61069262 0.61069262 1 Ga Ga1 1 0.00000000 0.30276331 0.30276331 1 Rh Rh2 1 0.00000000 0.93654285 0.93654285 1 " Be3Ni,agm003261155,0.655750117411002,441.42773351119,294.50468337997484,9.003869908954067,"# generated using pymatgen data_Be3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89808165 _cell_length_b 6.89808165 _cell_length_c 6.89808165 _cell_angle_alpha 38.28509340 _cell_angle_beta 26.81486698 _cell_angle_gamma 26.81486698 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Ni _chemical_formula_sum 'Be6 Ni2' _cell_volume 66.68774269 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 -0.50000000 1 Be Be1 1 -0.50000000 0.50000000 0.00000000 1 Be Be2 1 0.50000000 0.25000002 -0.24999998 1 Be Be3 1 -0.50000000 0.75000002 0.25000002 1 Be Be4 1 0.00000000 0.12622324 0.12622324 1 Be Be5 1 0.00000000 0.87377683 0.87377683 1 Ni Ni6 1 0.00000000 0.37632412 0.37632412 1 Ni Ni7 1 0.00000000 0.62367595 0.62367595 1 " SiScZn,agm002356077,0.2899967251700897,314.972885753084,268.5715665847762,0.0926426933958062,"# generated using pymatgen data_ScZnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80618116 _cell_length_b 3.80618116 _cell_length_c 6.74504401 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnSi _chemical_formula_sum 'Sc2 Zn2 Si2' _cell_volume 97.71555363 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.34547508 1 Sc Sc1 1 0.50000000 0.00000000 0.65452492 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 Si Si4 1 0.50000000 0.00000000 0.25258742 1 Si Si5 1 0.00000000 0.50000000 0.74741258 1 " LiTiRhPt,agm001290898,0.1490043649578982,275.3163859868122,212.46736435307028,1.5818001763347963e-11,"# generated using pymatgen data_LiTiPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23761733 _cell_length_b 4.23761733 _cell_length_c 4.23761733 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiPtRh _chemical_formula_sum 'Li1 Ti1 Pt1 Rh1' _cell_volume 53.80841633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 1 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Si2NiSr,agm003186639,0.2874995705811655,310.54117543276305,247.3910596865721,0.0778245877295747,"# generated using pymatgen data_SrSi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08854635 _cell_length_b 6.08854488 _cell_length_c 6.08854635 _cell_angle_alpha 37.20749509 _cell_angle_beta 37.20755915 _cell_angle_gamma 37.20749509 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSi2Ni _chemical_formula_sum 'Sr1 Si2 Ni1' _cell_volume 73.97816670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.49999975 0.49999975 0.49999975 1 Si Si1 1 0.29468389 0.29468389 0.29468389 1 Si Si2 1 0.70531557 0.70531557 0.70531557 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " MgRh2Cd,agm002161099,0.2890326971273499,165.3879885734146,127.2688483932288,0.042394517830418,"# generated using pymatgen data_MgCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43297435 _cell_length_b 4.43297435 _cell_length_c 4.43297435 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCdRh2 _chemical_formula_sum 'Mg1 Cd1 Rh2' _cell_volume 61.59857368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " V3W,agm002191885,0.6961265988150269,284.614150684436,236.1658968574484,8.408664643249766,"# generated using pymatgen data_V3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25285152 _cell_length_b 4.25285152 _cell_length_c 4.25285152 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3W _chemical_formula_sum 'V3 W1' _cell_volume 54.39082699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 V V1 1 -0.75000000 2.25000000 -0.75000000 1 V V2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Ta3Re,agm002244194,0.3637981468794951,204.3898100823472,179.6605299588783,0.4242087371786199,"# generated using pymatgen data_Ta3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54237438 _cell_length_b 4.54237438 _cell_length_c 4.54237438 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Re _chemical_formula_sum 'Ta3 Re1' _cell_volume 66.27256489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Ta Ta2 1 -0.75000000 2.25000000 -0.75000000 1 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " MgPd2Pt,agm002343952,0.3194014322247926,180.5746068870442,159.37289990622264,0.1387490465568396,"# generated using pymatgen data_MgPd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93189038 _cell_length_b 3.93189038 _cell_length_c 3.84862473 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd2Pt _chemical_formula_sum 'Mg1 Pd2 Pt1' _cell_volume 59.49882217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.50000000 0.49999990 1 Pd Pd2 1 0.50000000 0.00000000 0.49999990 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " HCoCr2Mo,subst513980,0.8580065028212145,276.0022544605264,179.354225122155,10.211383920344236,"# generated using pymatgen data_Cr2CoMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62503041 _cell_length_b 3.62503041 _cell_length_c 3.81307675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CoMoH _chemical_formula_sum 'Cr2 Co1 Mo1 H1' _cell_volume 50.10705230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Cr Cr1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.50000000 1 Co Co3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MoRh3,agm003264343,0.3663110905526103,271.3415556622573,255.6782470911416,0.6318130146583419,"# generated using pymatgen data_MoRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43391808 _cell_length_b 5.43391618 _cell_length_c 4.32172546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRh3 _chemical_formula_sum 'Mo2 Rh6' _cell_volume 110.51310403 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.25000013 1 Mo Mo1 1 0.66666672 0.33333345 0.75000038 1 Rh Rh2 1 0.83312992 0.16687024 0.25000013 1 Rh Rh3 1 0.16687031 0.83313022 0.75000038 1 Rh Rh4 1 0.83312999 0.66625998 0.25000013 1 Rh Rh5 1 0.16687024 0.33374048 0.75000038 1 Rh Rh6 1 0.33374032 0.16687024 0.25000013 1 Rh Rh7 1 0.66625991 0.83313022 0.75000038 1 " Sc2GaTc,agm001136477,0.5899147127867757,210.62954174826595,162.36582545612444,3.633676627132087,"# generated using pymatgen data_Sc2GaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31764529 _cell_length_b 3.31764529 _cell_length_c 6.29781638 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GaTc _chemical_formula_sum 'Sc2 Ga1 Tc1' _cell_volume 69.31861791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76689896 1 Sc Sc1 1 0.00000000 0.00000000 0.23310104 1 Ga Ga2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " AuHfTi2,subst1674556,1.035216663591978,169.52949403742699,126.471072854208,9.983465904369886,"# generated using pymatgen data_HfTi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15983734 _cell_length_b 4.09833238 _cell_length_c 4.09833239 _cell_angle_alpha 90.00000004 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Au _chemical_formula_sum 'Hf1 Ti2 Au1' _cell_volume 69.86999372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 0.50000000 0.00000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.00000000 1 " LiNi2Zn,agm002158259,0.1208148749222465,274.09959419791693,191.74962434230272,1.627470412237278e-36,"# generated using pymatgen data_LiZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95464682 _cell_length_b 3.95464682 _cell_length_c 3.95464682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnNi2 _chemical_formula_sum 'Li1 Zn1 Ni2' _cell_volume 43.73288340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 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 " V2Os,agm002245625,0.3088507869212533,344.93338502288606,307.43470427108934,0.1980010438192103,"# generated using pymatgen data_V2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94914106 _cell_length_b 4.94914106 _cell_length_c 4.94914106 _cell_angle_alpha 50.05346698 _cell_angle_beta 34.81133989 _cell_angle_gamma 34.81133989 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Os _chemical_formula_sum 'V2 Os1' _cell_volume 39.31567659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66965501 0.66965501 1 V V1 1 0.00000000 0.33034472 0.33034472 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 " Sc3FeZn2,agm002313763,0.4204277544946206,221.05512651122172,173.93476331253427,0.9757237354274974,"# generated using pymatgen data_Sc3Zn2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18422066 _cell_length_b 3.18422066 _cell_length_c 9.93725853 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Zn2Fe _chemical_formula_sum 'Sc3 Zn2 Fe1' _cell_volume 100.75646002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 0.64621262 1 Sc Sc2 1 0.00000000 0.00000000 0.35378745 1 Zn Zn3 1 0.50000000 0.50000000 0.82513069 1 Zn Zn4 1 0.50000000 0.50000000 0.17486938 1 Fe Fe5 1 0.50000000 0.50000000 0.50000003 1 " MgTiRh2,agm001116590,0.1119857990752179,285.92787694679873,243.87584220341984,5.1263112728499026e-98,"# generated using pymatgen data_MgTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07747080 _cell_length_b 3.07747080 _cell_length_c 6.14573689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiRh2 _chemical_formula_sum 'Mg1 Ti1 Rh2' _cell_volume 58.20520801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76544993 1 Rh Rh3 1 0.00000000 0.00000000 0.23454997 1 " HRu2TcW,subst656406,0.5660166426282205,301.1760569991795,219.66550676788407,4.3029731332482735,"# generated using pymatgen data_TcHRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84467884 _cell_length_b 3.84467884 _cell_length_c 3.94195950 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcHRu2W _chemical_formula_sum 'Tc1 Ru2 H1 W1' _cell_volume 58.26829267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Ru Ru1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " HfNb2Sn,subst1672375,0.9858882529967656,149.2253411947725,64.24355935304459,4.715586870896787,"# generated using pymatgen data_HfNb2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77029487 _cell_length_b 4.48384523 _cell_length_c 4.48384523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Sn _chemical_formula_sum 'Hf1 Nb2 Sn1' _cell_volume 75.80128093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Hf Hf2 1 0.50000000 0.50000000 0.50000000 1 Sn Sn3 1 0.50000000 0.00000000 0.00000000 1 " BeRu2Ta,agm002648468,0.4054525767983182,272.6170492847378,218.76529408973727,1.007715803981098,"# generated using pymatgen data_TaBeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22647822 _cell_length_b 4.22647822 _cell_length_c 4.22647822 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBeRu2 _chemical_formula_sum 'Ta1 Be1 Ru2' _cell_volume 53.38520430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " Be4RuRe,agm003200822,0.4634183181790632,421.3233992045663,310.623864900304,2.8008151843379903,"# generated using pymatgen data_Be4ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32052471 _cell_length_b 4.32052471 _cell_length_c 4.32052471 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4ReRu _chemical_formula_sum 'Be4 Re1 Ru1' _cell_volume 57.02883253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37677490 1.62322510 -0.37677490 1 Be Be1 1 -0.37677490 1.62322510 -0.86967530 1 Be Be2 1 -0.37677490 1.13032470 -0.37677490 1 Be Be3 1 -0.86967530 1.62322510 -0.37677490 1 Re Re4 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " Y2CdTl,agm002323695,0.2432271786090136,145.1245497852364,117.69697890002084,0.0041011943557553,"# generated using pymatgen data_Y2TlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24703245 _cell_length_b 5.24703245 _cell_length_c 5.24703245 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TlCd _chemical_formula_sum 'Y2 Tl1 Cd1' _cell_volume 102.14714938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Y Y1 1 0.25000000 0.25000000 0.25000000 1 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 " Os2Ru6Zr4,subst94957,0.8557645872260834,196.06079801161025,164.8778468430576,9.267834431324658,"# generated using pymatgen data_Zr2OsRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14781765 _cell_length_b 5.14781765 _cell_length_c 8.44070766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2OsRu3 _chemical_formula_sum 'Zr4 Os2 Ru6' _cell_volume 193.71167647 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43464355 1 Zr Zr1 1 0.66666600 0.33333400 0.56535545 1 Zr Zr2 1 0.66666700 0.33333400 0.93464455 1 Zr Zr3 1 0.33333400 0.66666800 0.06535645 1 Os Os4 1 0.00000000 1.00000000 1.00000000 1 Os Os5 1 1.00000000 0.99999900 0.50000000 1 Ru Ru6 1 0.17207791 0.34415681 0.75000000 1 Ru Ru7 1 0.17207991 0.82792009 0.75000000 1 Ru Ru8 1 0.34415881 0.17207991 0.25000000 1 Ru Ru9 1 0.82792009 0.65584019 0.25000000 1 Ru Ru10 1 0.65584119 0.82792109 0.75000000 1 Ru Ru11 1 0.82792109 0.17207991 0.25000000 1 " HMo2ReRu,subst1448899,1.022954545318114,244.71789147134692,180.39722126776607,13.979270898846073,"# generated using pymatgen data_ReMo2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94480889 _cell_length_b 3.94480889 _cell_length_c 3.90599691 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2HRu _chemical_formula_sum 'Re1 Mo2 H1 Ru1' _cell_volume 60.78323817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.50000000 0.50000000 0.50000000 1 " AlSc2Ru,agm003186226,0.2367559455327558,296.6393492266405,253.56463220972304,0.0056504847178711,"# generated using pymatgen data_Sc2AlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26603887 _cell_length_b 3.26603887 _cell_length_c 6.53584021 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlRu _chemical_formula_sum 'Sc2 Al1 Ru1' _cell_volume 69.71787208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72819291 1 Sc Sc1 1 0.00000000 0.00000000 0.27180734 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000010 1 " ZnNbRuOs,agm001310910,0.4077331140346331,214.5346980199404,185.12089116082944,0.879133284864649,"# generated using pymatgen data_NbZnOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34226222 _cell_length_b 4.34226222 _cell_length_c 4.34226222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnOsRu _chemical_formula_sum 'Nb1 Zn1 Os1 Ru1' _cell_volume 57.89394461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " P2Cu2Y,agm002177717,0.2757982301031991,299.9071214842565,232.25172623082997,0.0456819075426565,"# generated using pymatgen data_Y(CuP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85971008 _cell_length_b 3.85970873 _cell_length_c 6.30514519 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(CuP)2 _chemical_formula_sum 'Y1 Cu2 P2' _cell_volume 81.34575381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.63882332 1 Cu Cu2 1 0.33333351 0.66666701 0.36117662 1 P P3 1 0.66666672 0.33333345 0.26727311 1 P P4 1 0.33333351 0.66666701 0.73272683 1 " Ti2TcOs,agm001116818,0.3346177268555798,299.84503566699743,268.9132384449293,0.3442107194408321,"# generated using pymatgen data_Ti2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05869665 _cell_length_b 3.05869665 _cell_length_c 6.15166294 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcOs _chemical_formula_sum 'Ti2 Tc1 Os1' _cell_volume 57.55265294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74883985 1 Ti Ti1 1 0.00000000 0.00000000 0.25116015 1 Tc Tc2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " NbRh2Os,agm001217017,0.3992329554952243,238.92702402603493,226.1423638462753,0.9524331681848842,"# generated using pymatgen data_NbOsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84272349 _cell_length_b 3.84272349 _cell_length_c 3.89340517 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOsRh2 _chemical_formula_sum 'Nb1 Os1 Rh2' _cell_volume 57.49206010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Os Os1 1 0.50000000 0.50000000 0.50000010 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " ZrHf2,agm002194345,0.7214767804682938,152.36022694959175,133.43047563017913,5.177623918710903,"# generated using pymatgen data_Hf2Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94039895 _cell_length_b 4.94039722 _cell_length_c 3.09760050 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Zr _chemical_formula_sum 'Hf2 Zr1' _cell_volume 65.47565857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999984 1 Hf Hf1 1 0.66666672 0.33333345 0.49999984 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 " TcWOs2,agm003183865,0.8217007464927141,204.58542734769435,192.31566511856045,9.91284813776038,"# generated using pymatgen data_TcOs2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72775023 _cell_length_b 4.72775023 _cell_length_c 4.72775023 _cell_angle_alpha 70.62066166 _cell_angle_beta 48.24778668 _cell_angle_gamma 48.24778668 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcOs2W _chemical_formula_sum 'Tc1 Os2 W1' _cell_volume 57.61881743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Os Os1 1 0.50000000 0.25000020 0.75000020 1 Os Os2 1 0.50000000 0.75000020 0.25000020 1 W W3 1 0.00000000 0.50000015 0.50000015 1 " ScNi4Zr,agm003204499,0.4164461123363987,214.1400715173346,172.37497918262991,0.919159095704698,"# generated using pymatgen data_ZrScNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83703742 _cell_length_b 4.83703742 _cell_length_c 4.83703742 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScNi4 _chemical_formula_sum 'Zr1 Sc1 Ni4' _cell_volume 80.02456898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 -0.62464730 1.37535290 -0.12605830 1 Ni Ni3 1 -0.62464730 1.87394190 -0.62464730 1 Ni Ni4 1 -0.12605830 1.37535290 -0.62464730 1 Ni Ni5 1 -0.62464730 1.37535290 -0.62464730 1 " MgZnPd2,agm002286495,0.1310440305214966,222.8998072709452,181.1990046304396,7.779098482509218e-21,"# generated using pymatgen data_MgZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49516126 _cell_length_b 4.49516126 _cell_length_c 4.49516126 _cell_angle_alpha 80.37042911 _cell_angle_beta 54.29311420 _cell_angle_gamma 54.29311420 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnPd2 _chemical_formula_sum 'Mg1 Zn1 Pd2' _cell_volume 57.78407320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999982 0.49999982 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.50000000 0.74999988 0.24999988 1 Pd Pd3 1 0.50000000 0.24999988 -0.25000012 1 " Tc2W2Zr2,subst2159434,0.5613167003880011,220.64665498197533,198.67897942492755,3.7701354127382127,"# generated using pymatgen data_ZrTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25364319 _cell_length_b 5.25364300 _cell_length_c 5.25364306 _cell_angle_alpha 87.84061983 _cell_angle_beta 61.85570538 _cell_angle_gamma 119.38179691 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTcW _chemical_formula_sum 'Zr2 Tc2 W2' _cell_volume 104.35601100 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000001 0.87131969 0.37868031 1 Zr Zr1 1 0.24999999 0.12868031 0.62131969 1 W W2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.00000000 0.50000000 0.50000000 1 Tc Tc5 1 0.50000000 0.50000000 -0.00000000 1 " H2AlCr2,agm002925442,0.5280780397436403,438.0568839966621,227.74928290036843,3.503353022478356,"# generated using pymatgen data_Al(CrH)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00936630 _cell_length_b 5.00936630 _cell_length_c 5.00936630 _cell_angle_alpha 50.57367011 _cell_angle_beta 35.16043275 _cell_angle_gamma 35.16043275 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(CrH)2 _chemical_formula_sum 'Al1 Cr2 H2' _cell_volume 41.47579048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.00000000 0.66439825 0.66439825 1 Cr Cr2 1 0.00000000 0.33560162 0.33560162 1 H H3 1 -0.50000000 0.74999997 0.24999997 1 H H4 1 0.50000000 0.24999997 -0.25000003 1 " Mo3Tc,agm003165324,1.048386301197643,220.2747207616245,204.9699920397576,16.265671141023994,"# generated using pymatgen data_TcMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14639942 _cell_length_b 5.14640032 _cell_length_c 5.14639942 _cell_angle_alpha 116.99277381 _cell_angle_beta 116.99275634 _cell_angle_gamma 116.99277381 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo3 _chemical_formula_sum 'Tc1 Mo3' _cell_volume 60.18765668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.24999648 -0.24999648 -0.24999648 1 Mo Mo1 1 0.24999858 0.74999970 0.24999858 1 Mo Mo2 1 0.24999854 0.24999862 0.74999971 1 Mo Mo3 1 0.74999971 0.24999862 0.24999854 1 " H3NiSr,agm001105337,0.1675583962028209,1001.1917149231064,689.0857288913141,3.4414773483795895e-07,"# generated using pymatgen data_SrNiH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62052780 _cell_length_b 3.62052780 _cell_length_c 3.62052780 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNiH3 _chemical_formula_sum 'Sr1 Ni1 H3' _cell_volume 47.45868050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.00000000 0.50000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.50000000 0.00000000 0.00000000 1 " CaYAu2,agm002141875,0.3845359415340898,127.81614740002406,94.16863855862849,0.3182479771825667,"# generated using pymatgen data_CaYAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01511533 _cell_length_b 5.01511533 _cell_length_c 5.01511533 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYAu2 _chemical_formula_sum 'Ca1 Y1 Au2' _cell_volume 89.19238486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Au Au2 1 0.75000000 0.75000000 0.75000000 1 Au Au3 1 0.25000000 0.25000000 0.25000000 1 " ReOs,agm003188885,0.5161552627361217,225.98654531368436,215.4682666828084,3.023409877283224,"# generated using pymatgen data_ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73892069 _cell_length_b 2.73891973 _cell_length_c 8.74536554 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReOs _chemical_formula_sum 'Re2 Os2' _cell_volume 56.81556218 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.37134542 1 Re Re1 1 0.66666672 0.33333345 0.62865455 1 Os Os2 1 0.33333351 0.66666701 0.87619005 1 Os Os3 1 0.66666672 0.33333345 0.12380995 1 " Hf4Nb4,subst904710,0.7426514489555514,176.19901427907743,147.66808754813346,6.143879331360974,"# generated using pymatgen data_HfNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33872965 _cell_length_b 7.08457844 _cell_length_c 3.51263238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb _chemical_formula_sum 'Hf4 Nb4' _cell_volume 157.74258113 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22808004 0.00000000 1 Hf Hf1 1 0.00000000 0.77191996 0.00000000 1 Hf Hf2 1 0.50000000 0.72803602 0.00000000 1 Hf Hf3 1 0.50000000 0.27196398 0.00000000 1 Nb Nb4 1 0.28974874 0.00000000 0.50000000 1 Nb Nb5 1 0.71025126 0.00000000 0.50000000 1 Nb Nb6 1 0.78974185 0.50000000 0.50000000 1 Nb Nb7 1 0.21025815 0.50000000 0.50000000 1 " Zr5Au,agm003196152,0.8136209972107199,166.49832129841005,137.00494206299177,6.965130416007503,"# generated using pymatgen data_Zr5Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18164304 _cell_length_b 3.18164304 _cell_length_c 12.62006029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Au _chemical_formula_sum 'Zr5 Au1' _cell_volume 127.75100803 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65147221 1 Zr Zr1 1 0.50000000 0.50000000 0.82524070 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.17475925 1 Zr Zr4 1 0.00000000 0.00000000 0.34852779 1 Au Au5 1 0.50000000 0.50000000 0.49999997 1 " MgAl2Ni3,agm003437829,0.2228504974981727,283.56742871619616,227.92353177308811,0.0016436821713023,"# generated using pymatgen data_MgAl2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88827249 _cell_length_b 2.88827249 _cell_length_c 8.92978180 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl2Ni3 _chemical_formula_sum 'Mg1 Al2 Ni3' _cell_volume 74.49329314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Al Al1 1 0.50000000 0.50000000 0.83983556 1 Al Al2 1 0.50000000 0.50000000 0.16016457 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.69270899 1 Ni Ni5 1 0.00000000 0.00000000 0.30729114 1 " AlNiNb,agm001835859,0.2295381392803386,280.6054399882733,247.90979125302496,0.0031746681164318,"# generated using pymatgen data_NbAlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63194126 _cell_length_b 5.63194126 _cell_length_c 5.63194126 _cell_angle_alpha 41.26890281 _cell_angle_beta 28.85888291 _cell_angle_gamma 28.85888291 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlNi _chemical_formula_sum 'Nb1 Al1 Ni1' _cell_volume 41.52334078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00496821 0.00496821 1 Al Al1 1 0.00000000 0.31489934 0.31489934 1 Ni Ni2 1 0.00000000 0.68013247 0.68013247 1 " Mg3ScY2,agm003436568,0.3637360678191409,205.58392270794863,158.65925840850755,0.3745787913316916,"# generated using pymatgen data_Y2Mg3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68613625 _cell_length_b 3.68613625 _cell_length_c 11.16569005 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Mg3Sc _chemical_formula_sum 'Y2 Mg3 Sc1' _cell_volume 151.71493505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82663563 1 Y Y1 1 0.50000000 0.50000000 0.17336440 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.00000000 0.65161424 1 Mg Mg4 1 0.00000000 0.00000000 0.34838579 1 Sc Sc5 1 0.50000000 0.50000000 0.50000000 1 " PS3Sc4,agm002305780,0.4102278809391504,293.8560286348307,258.6908005176567,1.2702193164246556,"# generated using pymatgen data_Sc4PS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.34227026 _cell_length_b 6.34227026 _cell_length_c 6.34227026 _cell_angle_alpha 70.42379466 _cell_angle_beta 48.12327405 _cell_angle_gamma 48.12327405 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4PS3 _chemical_formula_sum 'Sc4 P1 S3' _cell_volume 138.59639529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75589403 0.75589403 1 Sc Sc1 1 0.00000000 0.24410647 0.24410647 1 Sc Sc2 1 -0.50000000 0.50000000 -0.00000000 1 Sc Sc3 1 0.50000000 0.00000000 -0.50000000 1 P P4 1 0.00000000 0.00000000 0.00000000 1 S S5 1 0.50000000 0.25000010 -0.24999990 1 S S6 1 -0.50000000 0.75000010 0.25000010 1 S S7 1 0.00000000 0.50000025 0.50000025 1 " TiTaRe2,agm002746589,0.2459425102148736,271.6060987454523,241.83771063347064,0.0100362063075924,"# generated using pymatgen data_TaTiRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42785176 _cell_length_b 4.42785176 _cell_length_c 4.42785176 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiRe2 _chemical_formula_sum 'Ta1 Ti1 Re2' _cell_volume 61.38527689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 -0.25000000 0.75000000 -0.25000000 1 Re Re3 1 -0.75000000 2.25000000 -0.75000000 1 " BeTcRu,agm003160550,0.3059130252256986,362.2853169934066,292.3511198188531,0.1722619918125697,"# generated using pymatgen data_BeTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92508007 _cell_length_b 4.92508007 _cell_length_c 4.92508007 _cell_angle_alpha 47.20209036 _cell_angle_beta 32.89077932 _cell_angle_gamma 32.89077932 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTcRu _chemical_formula_sum 'Be1 Tc1 Ru1' _cell_volume 35.09519587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99442210 0.99442210 1 Tc Tc1 1 0.00000000 0.66038582 0.66038582 1 Ru Ru2 1 0.00000000 0.34519257 0.34519257 1 " ZrTc,agm002194551,0.432354316985661,231.28788523963112,215.8515665699456,1.3952244122338284,"# generated using pymatgen data_ZrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24919727 _cell_length_b 3.24919727 _cell_length_c 3.24919727 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTc _chemical_formula_sum 'Zr1 Tc1' _cell_volume 34.30269486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 " CNTiTa,agm003184850,0.513359472447258,510.9970344295054,365.0463349632293,5.0407047225355885,"# generated using pymatgen data_TaTiCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32016979 _cell_length_b 5.32017009 _cell_length_c 5.32016979 _cell_angle_alpha 33.47963117 _cell_angle_beta 33.47961482 _cell_angle_gamma 33.47963117 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiCN _chemical_formula_sum 'Ta1 Ti1 C1 N1' _cell_volume 40.81090034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25265667 0.25265667 0.25265667 1 Ti Ti1 1 0.74622790 0.74622790 0.74622790 1 C C2 1 0.00222248 0.00222248 0.00222248 1 N N3 1 0.49889334 0.49889334 0.49889334 1 " AlSiRuOs,agm001304902,0.4230475343205732,256.6116127629544,211.40940699814743,1.2246123314268236,"# generated using pymatgen data_AlSiOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16172068 _cell_length_b 4.16172068 _cell_length_c 4.16172068 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiOsRu _chemical_formula_sum 'Al1 Si1 Os1 Ru1' _cell_volume 50.96872714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.50000000 1.50000000 -0.50000000 1 Os Os2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Al2CuRu,agm003626123,0.2177220733391053,331.06260608023064,252.49252631861305,0.0011185429534226,"# generated using pymatgen data_Al2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03957801 _cell_length_b 3.03957801 _cell_length_c 5.65587958 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CuRu _chemical_formula_sum 'Al2 Cu1 Ru1' _cell_volume 52.25486646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75687394 1 Al Al1 1 0.00000000 0.00000000 0.24312611 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " NAlSc2Y,agm001611014,0.1933635529946882,366.1401929628832,295.4558396994824,5.8867067516484025e-05,"# generated using pymatgen data_YSc2AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40974480 _cell_length_b 4.40974480 _cell_length_c 4.67922431 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc2AlN _chemical_formula_sum 'Y1 Sc2 Al1 N1' _cell_volume 90.99149048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.50000009 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " Cu2ZnGa,agm002146024,0.2068110260007021,217.5740070239817,184.46229085756735,0.0002453491954085,"# generated using pymatgen data_ZnGaCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10209059 _cell_length_b 4.10209059 _cell_length_c 4.10209059 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaCu2 _chemical_formula_sum 'Zn1 Ga1 Cu2' _cell_volume 48.80909373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.50000000 1.50000000 -0.50000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Cu Cu3 1 -0.25000000 0.75000000 -0.25000000 1 " Ti2NbPd,agm001228301,0.8294662794575965,219.53843841469396,188.30781960283744,9.940775286311936,"# generated using pymatgen data_Ti2NbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43345141 _cell_length_b 4.43345141 _cell_length_c 3.20419721 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbPd _chemical_formula_sum 'Ti2 Nb1 Pd1' _cell_volume 62.98007079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti1 1 0.50000000 0.00000000 0.00000000 1 Nb Nb2 1 0.50000000 0.50000000 0.49999972 1 Pd Pd3 1 0.00000000 0.00000000 0.49999972 1 " TiTaRe2,agm001229175,0.2395915474863569,267.3029587375153,236.4186505906998,0.0064413316486171,"# generated using pymatgen data_TaTiRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42227890 _cell_length_b 4.42227890 _cell_length_c 3.13638633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiRe2 _chemical_formula_sum 'Ta1 Ti1 Re2' _cell_volume 61.33689802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Ti Ti1 1 0.00000000 0.00000000 0.49999972 1 Re Re2 1 0.00000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.00000000 0.00000000 1 " Mo2HfTa,agm002702767,0.6638460457299212,207.75697559772053,177.87511804259637,5.594335357148134,"# generated using pymatgen data_HfTaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57654681 _cell_length_b 4.57654681 _cell_length_c 4.57654681 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaMo2 _chemical_formula_sum 'Hf1 Ta1 Mo2' _cell_volume 67.77955720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.75000000 0.75000000 0.75000000 1 Mo Mo3 1 0.25000000 0.25000000 0.25000000 1 " Al2Nb3Mo3,agm003260603,0.83413039481483,235.61160168866687,211.22267221095373,11.25215424225146,"# generated using pymatgen data_Nb3Al2Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03043675 _cell_length_b 5.03043836 _cell_length_c 5.03043675 _cell_angle_alpha 90.15619599 _cell_angle_beta 90.15622955 _cell_angle_gamma 90.15619599 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Al2Mo3 _chemical_formula_sum 'Nb3 Al2 Mo3' _cell_volume 127.29529922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75261165 0.24738779 0.49999934 1 Nb Nb1 1 0.24738851 0.49999870 0.75261158 1 Nb Nb2 1 0.49999924 0.75261107 0.24738848 1 Al Al3 1 0.75228373 0.75228281 0.75228373 1 Al Al4 1 0.24771738 0.24771707 0.24771738 1 Mo Mo5 1 0.25016017 -0.00000228 0.74984212 1 Mo Mo6 1 -0.00000181 0.74984177 0.25016004 1 Mo Mo7 1 0.74984212 0.25015969 -0.00000182 1 " HRu2Os,agm005106624,0.493443508306801,381.2467511238439,276.0421294944621,3.258084262197897,"# generated using pymatgen data_HOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.81201312 _cell_length_b 6.81201269 _cell_length_c 6.81201312 _cell_angle_alpha 23.10562780 _cell_angle_beta 23.10560413 _cell_angle_gamma 23.10562780 _symmetry_Int_Tables_number 1 _chemical_formula_structural HOsRu2 _chemical_formula_sum 'H1 Os1 Ru2' _cell_volume 42.72860821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66628314 0.66628602 0.66628314 1 Os Os1 1 0.50060664 0.50060881 0.50060664 1 Ru Ru2 1 0.06099015 0.06099041 0.06099015 1 Ru Ru3 1 0.27421060 0.27421179 0.27421060 1 " V2Os,agm003295733,0.3376458938986572,339.9725654603384,312.44695619758465,0.4291278024328187,"# generated using pymatgen data_V2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21079111 _cell_length_b 4.21078964 _cell_length_c 5.13079001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Os _chemical_formula_sum 'V4 Os2' _cell_volume 78.78473240 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.33864263 1 V V1 1 0.33333351 0.66666701 0.66135704 1 V V2 1 0.00000000 0.00000000 0.49999984 1 V V3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.66666672 0.33333345 0.83135916 1 Os Os5 1 0.33333351 0.66666701 0.16864051 1 " Ti2MnCu,agm001115448,0.6157836020548245,244.46923958729067,187.1155364811857,4.77458940169627,"# generated using pymatgen data_Ti2MnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99432013 _cell_length_b 2.99432013 _cell_length_c 5.92259154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnCu _chemical_formula_sum 'Ti2 Mn1 Cu1' _cell_volume 53.10167762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76476044 1 Ti Ti1 1 0.00000000 0.00000000 0.23523935 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.49999990 1 " ZnY2Ru,agm002752903,0.3990468066686287,167.2080514756148,138.47925292933962,0.5826201323844544,"# generated using pymatgen data_Y2ZnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84881975 _cell_length_b 4.84881975 _cell_length_c 4.84881975 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ZnRu _chemical_formula_sum 'Y2 Zn1 Ru1' _cell_volume 80.61077977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Y Y1 1 0.25000000 0.25000000 0.25000000 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " ScY2Lu,agm001224452,0.5642021471099025,151.8482432203879,131.8422072597837,2.5474907402968165,"# generated using pymatgen data_Y2LuSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84355528 _cell_length_b 4.84355528 _cell_length_c 4.77828838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2LuSc _chemical_formula_sum 'Y2 Lu1 Sc1' _cell_volume 112.09877809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Lu Lu2 1 0.00000000 0.00000000 0.49999980 1 Sc Sc3 1 0.50000000 0.50000000 0.49999980 1 " Re4Tc2,subst349355,0.7712827532072983,212.47466553707767,193.84360874163804,8.7532965839802,"# generated using pymatgen data_Re2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75348902 _cell_length_b 4.75348904 _cell_length_c 4.41913380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99161217 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2Tc _chemical_formula_sum 'Re4 Tc2' _cell_volume 86.48274697 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50044284 0.83322759 0.25000000 1 Re Re1 1 0.49955716 0.16677241 0.75000000 1 Re Re2 1 0.83322758 0.50044283 0.25000000 1 Re Re3 1 0.16677242 0.49955717 0.75000000 1 Tc Tc4 1 0.16578271 0.16578271 0.25000000 1 Tc Tc5 1 0.83421729 0.83421729 0.75000000 1 "