pretty_formula,material_id,lambda,w2,wlog,tcad,cif HPNiY,agm005203280,0.4449137191274976,433.2532889981088,269.9410944634134,2.015891428874814,"# generated using pymatgen data_YNiPH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78195013 _cell_length_b 3.78195013 _cell_length_c 7.09872418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiPH _chemical_formula_sum 'Y2 Ni2 P2 H2' _cell_volume 101.53409400 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67033571 1 Y Y1 1 0.00000000 0.50000000 0.32966413 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 P P4 1 0.00000000 0.50000000 0.82784516 1 P P5 1 0.50000000 0.00000000 0.17215468 1 H H6 1 0.00000000 0.00000000 0.49999989 1 H H7 1 0.50000000 0.50000000 0.49999989 1 " Mo2TcW,agm003183401,0.9249765292862,223.57305965621092,205.25134804419537,13.262953694918956,"# generated using pymatgen data_TcMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10637764 _cell_length_b 4.39789141 _cell_length_c 4.43151485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2W _chemical_formula_sum 'Tc1 Mo2 W1' _cell_volume 60.54119120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000014 0.00000000 1 W W3 1 0.00000000 0.50000014 0.50000014 1 " PNi2,agm002178672,0.3533005963785918,289.48979913956407,214.63464031794084,0.4139381990323335,"# generated using pymatgen data_Ni2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66722837 _cell_length_b 3.66722837 _cell_length_c 3.66722837 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2P _chemical_formula_sum 'Ni2 P1' _cell_volume 34.87376755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Ni Ni1 1 -0.75000000 2.25000000 -0.75000000 1 P P2 1 0.00000000 0.00000000 0.00000000 1 " ScZn4Tc,agm003199983,0.3754809687599738,223.2266721591448,201.32602283332355,0.5850739343190046,"# generated using pymatgen data_ScZn4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94708741 _cell_length_b 4.94708741 _cell_length_c 4.94708741 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn4Tc _chemical_formula_sum 'Sc1 Zn4 Tc1' _cell_volume 85.61182494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zn Zn1 1 -0.37419410 1.62580590 -0.37419410 1 Zn Zn2 1 -0.37419410 1.62580590 -0.87741770 1 Zn Zn3 1 -0.37419410 1.12258230 -0.37419410 1 Zn Zn4 1 -0.87741770 1.62580590 -0.37419410 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " GaGeTi6,subst15514,0.7511063394441684,251.92235692118015,224.98306656347063,9.583514392228206,"# generated using pymatgen data_Ti6GaGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99501668 _cell_length_b 4.99501668 _cell_length_c 4.99501668 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6GaGe _chemical_formula_sum 'Ti6 Ga1 Ge1' _cell_volume 124.62662334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75049267 1 Ti Ti1 1 0.50000000 0.24950733 0.00000000 1 Ti Ti2 1 0.75049267 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.24950733 1 Ti Ti4 1 0.50000000 0.75049267 0.00000000 1 Ti Ti5 1 0.24950733 0.00000000 0.50000000 1 Ga Ga6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.50000000 0.50000000 0.50000000 1 " NOZr6,agm003762628,0.3628706141629983,309.5685681242029,233.62581928187683,0.542794082383314,"# generated using pymatgen data_Zr6NO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10257597 _cell_length_b 6.10257478 _cell_length_c 6.10257597 _cell_angle_alpha 54.60985143 _cell_angle_beta 54.60983105 _cell_angle_gamma 54.60985143 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6NO _chemical_formula_sum 'Zr6 N1 O1' _cell_volume 140.51740589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.09661800 0.40727883 0.74748170 1 Zr Zr1 1 0.40727806 0.74748237 0.09661810 1 Zr Zr2 1 0.25251737 0.90338192 0.59272089 1 Zr Zr3 1 0.59272088 0.25251846 0.90338084 1 Zr Zr4 1 0.90338094 0.59272200 0.25251724 1 Zr Zr5 1 0.74748157 0.09661891 0.40727805 1 N N6 1 0.49999949 0.50000043 0.49999949 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " VMoTcTa,agm001391548,0.2782246986326332,297.5700816782527,273.6175561052367,0.0595842977703315,"# generated using pymatgen data_TaVTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38157932 _cell_length_b 4.38157932 _cell_length_c 4.38157932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVTcMo _chemical_formula_sum 'Ta1 V1 Tc1 Mo1' _cell_volume 59.48083212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti4Fe,agm003297806,0.9074937857083184,241.09233866380865,208.67577741211275,13.079004037277144,"# generated using pymatgen data_Ti4Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21602279 _cell_length_b 5.21602279 _cell_length_c 5.21602279 _cell_angle_alpha 146.96626849 _cell_angle_beta 85.36400534 _cell_angle_gamma 85.36400534 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Fe _chemical_formula_sum 'Ti4 Fe1' _cell_volume 74.16854176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19061830 0.72298672 0.08639402 1 Ti Ti1 1 0.36340730 0.91360455 0.72298625 1 Ti Ti2 1 0.63659270 0.08639402 0.27701232 1 Ti Ti3 1 0.80938170 0.27701185 0.91360455 1 Fe Fe4 1 0.00000000 0.49999952 0.49999952 1 " Al2TiZr,agm001196582,0.5080326489936581,247.94267062544571,194.76146599642087,2.5800871028069152,"# generated using pymatgen data_ZrTiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09101873 _cell_length_b 4.09101873 _cell_length_c 4.13555356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiAl2 _chemical_formula_sum 'Zr1 Ti1 Al2' _cell_volume 69.21442003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Ti Ti1 1 0.00000000 0.00000000 0.49999980 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.00000000 0.00000000 1 " TiTcSn,agm001846064,0.8035184534579528,232.28913939361087,198.21290601112716,9.803457345318249,"# generated using pymatgen data_TiTcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10826517 _cell_length_b 5.10826517 _cell_length_c 5.10826517 _cell_angle_alpha 54.29393860 _cell_angle_beta 37.64468409 _cell_angle_gamma 37.64468409 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTcSn _chemical_formula_sum 'Ti1 Tc1 Sn1' _cell_volume 49.38717704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93514636 0.93514636 1 Tc Tc1 1 0.00000000 0.29605089 0.29605089 1 Sn Sn2 1 0.00000000 0.61880235 0.61880235 1 " NZr2Hg,agm003614352,0.4184603610385126,356.28537388595635,232.1318598529255,1.2718010338199988,"# generated using pymatgen data_Zr2HgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40306004 _cell_length_b 7.40306113 _cell_length_c 7.40306004 _cell_angle_alpha 25.73441128 _cell_angle_beta 25.73440600 _cell_angle_gamma 25.73441128 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2HgN _chemical_formula_sum 'Zr2 Hg1 N1' _cell_volume 67.35646174 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27758696 0.27758589 0.27758696 1 Zr Zr1 1 0.72241485 0.72241204 0.72241485 1 Hg Hg2 1 0.50000089 0.49999895 0.50000089 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " Ti2ZrRh,agm001116650,0.6019106992957634,230.6728220734955,197.5892590180888,4.69667259595219,"# generated using pymatgen data_ZrTi2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10283268 _cell_length_b 3.10283268 _cell_length_c 6.93457350 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Rh _chemical_formula_sum 'Zr1 Ti2 Rh1' _cell_volume 66.76309614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Ti Ti1 1 0.00000000 0.00000000 0.78207191 1 Ti Ti2 1 0.00000000 0.00000000 0.21792818 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " N2LaHf,agm002223117,0.4034590445898556,425.978542163205,307.98184395321914,1.3809873516656244,"# generated using pymatgen data_LaHfN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17399460 _cell_length_b 6.17399519 _cell_length_c 6.17399460 _cell_angle_alpha 31.12528612 _cell_angle_beta 31.12530699 _cell_angle_gamma 31.12528612 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfN2 _chemical_formula_sum 'La1 Hf1 N2' _cell_volume 55.79493555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.50000043 0.49999882 0.50000043 1 N N2 1 0.23392624 0.23392549 0.23392624 1 N N3 1 0.76607462 0.76607215 0.76607462 1 " Li2YIn,agm002156849,0.1531704471918174,254.0838084694308,166.53174365004702,1.6523671750779318e-10,"# generated using pymatgen data_Li2YIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78733146 _cell_length_b 4.78733146 _cell_length_c 4.78733146 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2YIn _chemical_formula_sum 'Li2 Y1 In1' _cell_volume 77.58280822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 -0.50000000 1.50000000 -0.50000000 1 " NSr3Sn,agm002292114,0.2950229967089368,226.51571759842216,156.60707325653482,0.0646489623524491,"# generated using pymatgen data_Sr3SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17941665 _cell_length_b 5.17941665 _cell_length_c 5.17941665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3SnN _chemical_formula_sum 'Sr3 Sn1 N1' _cell_volume 138.94487920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.00000000 1 Sr Sr1 1 0.50000000 0.00000000 0.50000000 1 Sr Sr2 1 0.00000000 0.50000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " LiAlPdPt,agm001301204,0.2035802039977716,279.13519606041126,180.35866896823032,0.0001595809337428,"# generated using pymatgen data_LiAlPdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20292591 _cell_length_b 4.20292591 _cell_length_c 4.20292591 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlPdPt _chemical_formula_sum 'Li1 Al1 Pd1 Pt1' _cell_volume 52.49769130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.75000000 2.25000000 -0.75000000 1 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " Ni4YPt,agm003199950,0.2874319104208945,228.1502400020944,193.2390301462424,0.0606167112695812,"# generated using pymatgen data_YNi4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81869825 _cell_length_b 4.81869825 _cell_length_c 4.81869825 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNi4Pt _chemical_formula_sum 'Y1 Ni4 Pt1' _cell_volume 79.11779881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37647190 1.62352810 -0.37647190 1 Ni Ni2 1 -0.37647190 1.62352810 -0.87058430 1 Ni Ni3 1 -0.37647190 1.12941570 -0.37647190 1 Ni Ni4 1 -0.87058430 1.62352810 -0.37647190 1 Pt Pt5 1 -0.75000000 2.25000000 -0.75000000 1 " AlTiRu2,agm002327196,0.4494165988234074,276.9555979787999,248.89521800404668,1.9436826586223104,"# generated using pymatgen data_TiAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26223046 _cell_length_b 4.26223046 _cell_length_c 4.26223046 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlRu2 _chemical_formula_sum 'Ti1 Al1 Ru2' _cell_volume 54.75147036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 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 " Ir5Nb4V,subst1397209,0.6416229349455232,205.02439769518477,148.57612735743112,4.272185536321852,"# generated using pymatgen data_Nb4VIr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82380788 _cell_length_b 2.82380788 _cell_length_c 18.99761449 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4VIr5 _chemical_formula_sum 'Nb4 V1 Ir5' _cell_volume 151.48490655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19394777 1 Nb Nb1 1 0.00000000 0.00000000 0.39759632 1 Nb Nb2 1 0.00000000 0.00000000 0.60240368 1 Nb Nb3 1 0.00000000 0.00000000 0.80605223 1 V V4 1 0.00000000 0.00000000 0.00000000 1 Ir Ir5 1 0.50000000 0.50000000 0.08753455 1 Ir Ir6 1 0.50000000 0.50000000 0.29578377 1 Ir Ir7 1 0.50000000 0.50000000 0.50000000 1 Ir Ir8 1 0.50000000 0.50000000 0.70421623 1 Ir Ir9 1 0.50000000 0.50000000 0.91246545 1 " NbRuPd2,agm001247288,0.2957790164616369,229.19355481884287,213.93456270872764,0.0905112160772425,"# generated using pymatgen data_NbPd2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81252334 _cell_length_b 3.81252334 _cell_length_c 4.03422920 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPd2Ru _chemical_formula_sum 'Nb1 Pd2 Ru1' _cell_volume 58.63886991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000009 1 " LiMgZn,agm003159782,0.3740277049135395,263.2202010867894,168.27007518007335,0.4780677107979282,"# generated using pymatgen data_LiMgZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38088312 _cell_length_b 5.38088312 _cell_length_c 5.38088312 _cell_angle_alpha 50.00710348 _cell_angle_beta 34.78020693 _cell_angle_gamma 34.78020693 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgZn _chemical_formula_sum 'Li1 Mg1 Zn1' _cell_volume 50.45053845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01787887 0.01787887 1 Mg Mg1 1 0.00000000 0.32702447 0.32702447 1 Zn Zn2 1 0.00000000 0.65509702 0.65509702 1 " Cu2ZrCd,agm002668006,0.2414297068555507,184.89398949678665,159.257943515637,0.0049216583118638,"# generated using pymatgen data_ZrCdCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47359136 _cell_length_b 4.47359136 _cell_length_c 4.47359136 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCdCu2 _chemical_formula_sum 'Zr1 Cd1 Cu2' _cell_volume 63.30732077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.75000000 0.75000000 0.75000000 1 Cu Cu3 1 0.25000000 0.25000000 0.25000000 1 " Ti3Ga2Rh,agm003435788,0.6136078953493171,228.41269579678112,183.52160738488783,4.629650532037277,"# generated using pymatgen data_Ti3Ga2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83409850 _cell_length_b 2.83409850 _cell_length_c 11.20334158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga2Rh _chemical_formula_sum 'Ti3 Ga2 Rh1' _cell_volume 89.98652013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65558706 1 Ti Ti2 1 0.00000000 0.00000000 0.34441289 1 Ga Ga3 1 0.50000000 0.50000000 0.82879111 1 Ga Ga4 1 0.50000000 0.50000000 0.17120884 1 Rh Rh5 1 0.50000000 0.50000000 0.49999997 1 " CZr2Cd,agm002140693,0.4547854590936886,284.0010104390112,142.01344340993884,1.1766998483344315,"# generated using pymatgen data_Zr2CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29840493 _cell_length_b 3.29840378 _cell_length_c 15.13155137 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CdC _chemical_formula_sum 'Zr4 Cd2 C2' _cell_volume 142.56792481 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41765200 1 Zr Zr1 1 0.66666672 0.33333345 0.58234793 1 Zr Zr2 1 0.66666672 0.33333345 0.91765196 1 Zr Zr3 1 0.33333351 0.66666701 0.08234798 1 Cd Cd4 1 0.33333351 0.66666701 0.74999996 1 Cd Cd5 1 0.66666672 0.33333345 0.24999998 1 C C6 1 0.00000000 0.00000000 0.49999996 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " Ni2ZnTc,agm001134933,0.4492873306608867,237.47480181333293,217.68164552087143,1.69706049067079,"# generated using pymatgen data_ZnTcNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58926778 _cell_length_b 2.58926778 _cell_length_c 7.05588418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTcNi2 _chemical_formula_sum 'Zn1 Tc1 Ni2' _cell_volume 47.30481834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.50000000 0.50000007 1 Ni Ni2 1 0.00000000 0.00000000 0.75368162 1 Ni Ni3 1 0.00000000 0.00000000 0.24631856 1 " N2ZrLa,agm002291080,0.420150207752059,441.8774965695842,341.8563503413985,1.911336882230918,"# generated using pymatgen data_LaZrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16839985 _cell_length_b 6.16839891 _cell_length_c 6.16839985 _cell_angle_alpha 31.50257668 _cell_angle_beta 31.50257299 _cell_angle_gamma 31.50257668 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZrN2 _chemical_formula_sum 'La1 Zr1 N2' _cell_volume 56.89422669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.49999961 0.50000120 0.49999961 1 N N2 1 0.23547549 0.23547624 0.23547549 1 N N3 1 0.76452373 0.76452617 0.76452373 1 " Mo2TcPt,agm003183279,0.5252123730013785,233.7067083991748,214.7541815921007,3.219883182936775,"# generated using pymatgen data_TcMo2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90198181 _cell_length_b 3.90198181 _cell_length_c 3.87830458 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2Pt _chemical_formula_sum 'Tc1 Mo2 Pt1' _cell_volume 59.04897926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000020 1 " NTi2,agm003201811,0.311962865224493,471.8123946453865,381.84835124446505,0.2698213958464523,"# generated using pymatgen data_Ti2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90089216 _cell_length_b 4.90089216 _cell_length_c 3.00599651 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2N _chemical_formula_sum 'Ti4 N2' _cell_volume 72.20026075 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.20327580 0.79672430 0.50000000 1 Ti Ti1 1 0.70327580 0.70327580 0.00000000 1 Ti Ti2 1 0.79672430 0.20327580 0.50000000 1 Ti Ti3 1 0.29672420 0.29672420 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 N N5 1 0.00000000 0.00000000 0.00000000 1 " Mo2RuRh,agm003183320,0.658464946888648,233.54758893694608,219.1545307775784,6.722461203250075,"# generated using pymatgen data_Mo2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71770128 _cell_length_b 4.71770128 _cell_length_c 2.72487371 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 70.78726238 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2RuRh _chemical_formula_sum 'Mo2 Ru1 Rh1' _cell_volume 57.26888575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000007 0.50000007 0.00000000 1 Mo Mo1 1 0.50000014 1.00000014 0.00000000 1 Ru Ru2 1 0.50000007 0.50000007 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 " P2ZrHf,agm005125045,0.1344495794799541,326.8786436104151,258.0849676464863,5.1554815434012625e-18,"# generated using pymatgen data_HfZrP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63239328 _cell_length_b 6.63239306 _cell_length_c 6.63239328 _cell_angle_alpha 31.64195037 _cell_angle_beta 31.64201213 _cell_angle_gamma 31.64195037 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrP2 _chemical_formula_sum 'Hf1 Zr1 P2' _cell_volume 71.30078612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32795620 0.32795515 0.32795620 1 Zr Zr1 1 0.50564317 0.50564156 0.50564317 1 P P2 1 0.91825953 0.91825661 0.91825953 1 P P3 1 0.74814393 0.74814155 0.74814393 1 " Mo2TaW,agm002702959,0.2249269714117305,268.15215942818,243.38394176422057,0.0021116802442988,"# generated using pymatgen data_TaMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47897176 _cell_length_b 4.47897176 _cell_length_c 4.47897176 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo2W _chemical_formula_sum 'Ta1 Mo2 W1' _cell_volume 63.53601537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " AlTiZr,agm002055786,0.5453563915092066,229.9136405232393,191.73053004005803,3.299966754853997,"# generated using pymatgen data_ZrTiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65229635 _cell_length_b 4.65229473 _cell_length_c 5.77373704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiAl _chemical_formula_sum 'Zr2 Ti2 Al2' _cell_volume 108.22364899 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 1 Ti Ti2 1 0.33333351 0.66666701 0.75000028 1 Ti Ti3 1 0.66666672 0.33333345 0.25000012 1 Al Al4 1 0.33333351 0.66666701 0.25000012 1 Al Al5 1 0.66666672 0.33333345 0.75000028 1 " TcW3,agm003165878,0.7582252511525329,212.64496816970137,197.84735850128797,8.593006221310834,"# generated using pymatgen data_TcW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42900527 _cell_length_b 4.42900527 _cell_length_c 3.12379956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcW3 _chemical_formula_sum 'Tc1 W3' _cell_volume 61.27672599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.50000000 0.49999986 1 W W2 1 0.50000000 0.00000000 0.49999986 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Al2Sc,agm002195448,0.2307418117180245,332.1689336353006,286.4861604165787,0.004042071451872,"# generated using pymatgen data_ScAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45247481 _cell_length_b 4.45247325 _cell_length_c 3.13126969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2 _chemical_formula_sum 'Sc1 Al2' _cell_volume 53.75932973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al1 1 0.33333351 0.66666701 0.00000000 1 Al Al2 1 0.66666672 0.33333345 0.00000000 1 " AlNbTcOs,agm001397956,0.3084739172833324,258.1693857902549,227.5205994577681,0.1448919411568519,"# generated using pymatgen data_NbAlTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36803046 _cell_length_b 4.36803046 _cell_length_c 4.36803046 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlTcOs _chemical_formula_sum 'Nb1 Al1 Tc1 Os1' _cell_volume 58.93075112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Ni2RePt,agm003183468,0.2733868589971767,242.74812746752312,214.32490623806845,0.0379318975058609,"# generated using pymatgen data_ReNi2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63641218 _cell_length_b 2.63641218 _cell_length_c 7.23291246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNi2Pt _chemical_formula_sum 'Re1 Ni2 Pt1' _cell_volume 50.27358180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Ni Ni1 1 0.00000000 0.00000000 0.74250040 1 Ni Ni2 1 0.00000000 0.00000000 0.25749967 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " Nb8Ta,subst2273371,1.2590697321240174,177.29104703915382,108.55453376885536,11.458306494001047,"# generated using pymatgen data_TaNb8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26699655 _cell_length_b 7.13359608 _cell_length_c 7.13359608 _cell_angle_alpha 87.18854335 _cell_angle_beta 77.21541293 _cell_angle_gamma 77.21541293 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb8 _chemical_formula_sum 'Ta1 Nb8' _cell_volume 158.11061631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66647232 -0.00001479 0.66593396 1 Nb Nb2 1 0.33352768 0.00001479 0.33406604 1 Nb Nb3 1 0.33222091 0.66727730 0.66727730 1 Nb Nb4 1 0.66647332 0.66593396 -0.00001479 1 Nb Nb5 1 -0.00000000 0.66733150 0.33266850 1 Nb Nb6 1 0.33352668 0.33406604 0.00001479 1 Nb Nb7 1 0.66777909 0.33272270 0.33272270 1 Nb Nb8 1 -0.00000000 0.33266850 0.66733150 1 " Ti2ZnSn,agm002322217,0.2564414319469049,261.78896479515333,221.52903120321747,0.0170514964373291,"# generated using pymatgen data_Ti2ZnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99555601 _cell_length_b 4.99555601 _cell_length_c 4.99555601 _cell_angle_alpha 69.40577121 _cell_angle_beta 47.47796671 _cell_angle_gamma 47.47796671 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnSn _chemical_formula_sum 'Ti2 Zn1 Sn1' _cell_volume 66.43983693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000010 -0.24999990 1 Ti Ti1 1 -0.50000000 0.75000010 0.25000010 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 0.00000000 0.50000015 0.50000015 1 " ZrRu2In,agm001234065,0.249315644000122,213.0836633408448,189.81447471599284,0.009701408671771,"# generated using pymatgen data_ZrInRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45240390 _cell_length_b 4.45240390 _cell_length_c 3.30503277 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInRu2 _chemical_formula_sum 'Zr1 In1 Ru2' _cell_volume 65.51864061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 1 In In1 1 0.00000000 0.00000000 0.49999987 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " AlCa,agm002134436,0.3107647654202839,251.68355943020305,219.32260171667383,0.1495589468006637,"# generated using pymatgen data_CaAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42371476 _cell_length_b 6.42371476 _cell_length_c 6.42371476 _cell_angle_alpha 98.93109209 _cell_angle_beta 65.01526681 _cell_angle_gamma 65.01526681 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl _chemical_formula_sum 'Ca4 Al4' _cell_volume 199.01389804 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000025 0.25000025 1 Ca Ca1 1 0.50000000 0.25000025 -0.24999975 1 Ca Ca2 1 0.00000000 0.69590118 0.69590118 1 Ca Ca3 1 0.00000000 0.30409965 0.30409965 1 Al Al4 1 0.00000000 0.20061150 -0.20061150 1 Al Al5 1 0.59877700 0.20061191 0.20061191 1 Al Al6 1 -0.59877700 0.79938891 0.79938891 1 Al Al7 1 0.00000000 0.79938891 0.20061191 1 " LiCaZnIn,agm001367302,0.2170389764549587,205.9724626741927,157.28432541194803,0.0006507434610289,"# generated using pymatgen data_LiCaZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80689459 _cell_length_b 4.80689459 _cell_length_c 4.80689459 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaZnIn _chemical_formula_sum 'Li1 Ca1 Zn1 In1' _cell_volume 78.53781200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn2 1 -0.50000000 1.50000000 -0.50000000 1 In In3 1 -0.75000000 2.25000000 -0.75000000 1 " PSc2Pb,agm003186647,0.2485175028032922,215.2845309280996,120.38070601221918,0.005868134955313,"# generated using pymatgen data_Sc2PPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78785705 _cell_length_b 7.78785711 _cell_length_c 7.78785705 _cell_angle_alpha 27.06670625 _cell_angle_beta 27.06665234 _cell_angle_gamma 27.06670625 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PPb _chemical_formula_sum 'Sc2 P1 Pb1' _cell_volume 86.26889155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23025560 0.23025646 0.23025560 1 Sc Sc1 1 0.76974268 0.76974553 0.76974268 1 P P2 1 0.49999914 0.50000099 0.49999914 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 " MgNi2In,agm003189735,0.2331946059623617,191.9221020850119,150.52140213805154,0.0025731088543372,"# generated using pymatgen data_MgInNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21107528 _cell_length_b 4.21107528 _cell_length_c 3.21602345 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgInNi2 _chemical_formula_sum 'Mg1 In1 Ni2' _cell_volume 57.03024234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000026 1 In In1 1 0.00000000 0.00000000 0.50000026 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.00000000 1 " SiTc,agm003263790,0.486899932907385,300.323743664285,251.69123886962,2.8067110645649254,"# generated using pymatgen data_SiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73013091 _cell_length_b 4.73013091 _cell_length_c 4.73013091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTc _chemical_formula_sum 'Si4 Tc4' _cell_volume 105.83260387 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65493710 0.15493710 0.34506290 1 Si Si1 1 0.15493710 0.34506290 0.65493710 1 Si Si2 1 0.34506290 0.65493710 0.15493710 1 Si Si3 1 0.84506290 0.84506290 0.84506290 1 Tc Tc4 1 0.36426120 0.86426120 0.63573880 1 Tc Tc5 1 0.86426120 0.63573880 0.36426120 1 Tc Tc6 1 0.63573880 0.36426120 0.86426120 1 Tc Tc7 1 0.13573880 0.13573880 0.13573880 1 " Ru2RhTa,agm003192944,0.5284531806323648,233.6927260589062,217.2153437145366,3.3307064162903908,"# generated using pymatgen data_TaRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84409723 _cell_length_b 3.84409723 _cell_length_c 3.86479770 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRu2Rh _chemical_formula_sum 'Ta1 Ru2 Rh1' _cell_volume 57.11043837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 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 0.50000000 1 " MnZr5,subst221452,1.0482112554250944,171.05760663145554,142.96207985358282,11.43751031115746,"# generated using pymatgen data_Zr5Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.81196807 _cell_length_b 3.18482736 _cell_length_c 3.18482736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Mn _chemical_formula_sum 'Zr5 Mn1' _cell_volume 119.81027229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83333300 0.50000000 0.50000000 1 Zr Zr1 1 0.96274863 0.00000000 0.00000000 1 Zr Zr2 1 0.14760462 0.50000000 0.50000000 1 Zr Zr3 1 0.33333300 0.00000000 0.00000000 1 Zr Zr4 1 0.51906238 0.50000000 0.50000000 1 Zr Zr5 1 0.70391837 0.00000000 0.00000000 1 " ZnPd,agm002032860,0.1599798766955655,192.2674845071469,164.7078784059683,4.714981117190464e-09,"# generated using pymatgen data_ZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84468099 _cell_length_b 2.84468099 _cell_length_c 3.38028890 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnPd _chemical_formula_sum 'Zn1 Pd1' _cell_volume 27.35400733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.00000000 0.50000000 1 " Li5Al2,agm003288880,0.3373156918673941,339.97185905358515,272.08614160886054,0.3712653470557859,"# generated using pymatgen data_Li5Al2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28416842 _cell_length_b 7.28416839 _cell_length_c 7.28416842 _cell_angle_alpha 35.50436413 _cell_angle_beta 35.50441737 _cell_angle_gamma 35.50436413 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Al2 _chemical_formula_sum 'Li5 Al2' _cell_volume 116.49606456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93367383 0.93367118 0.93367383 1 Li Li1 1 0.22376619 0.22376555 0.22376619 1 Li Li2 1 0.50000054 0.49999912 0.50000054 1 Li Li3 1 0.77623490 0.77623270 0.77623490 1 Li Li4 1 0.06632726 0.06632707 0.06632726 1 Al Al5 1 0.35788115 0.35788013 0.35788115 1 Al Al6 1 0.64211990 0.64211808 0.64211990 1 " BeSiRuOs,agm001304856,0.4763768142568381,295.0890860837155,230.32429236187951,2.343592003080049,"# generated using pymatgen data_BeSiOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02929968 _cell_length_b 4.02929968 _cell_length_c 4.02929968 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiOsRu _chemical_formula_sum 'Be1 Si1 Os1 Ru1' _cell_volume 46.25660012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti3Ga2Pt,agm003435690,0.3170931560111317,268.9139995281076,229.26931963348207,0.1873947231790235,"# generated using pymatgen data_Ti3Ga2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78741449 _cell_length_b 2.78741449 _cell_length_c 11.64310278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga2Pt _chemical_formula_sum 'Ti3 Ga2 Pt1' _cell_volume 90.46317720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66411413 1 Ti Ti2 1 0.00000000 0.00000000 0.33588587 1 Ga Ga3 1 0.50000000 0.50000000 0.83165920 1 Ga Ga4 1 0.50000000 0.50000000 0.16834078 1 Pt Pt5 1 0.50000000 0.50000000 0.50000000 1 " NbW3,agm001830481,0.1995889086229426,251.88493309741605,228.07156023826,0.0001171307283879,"# generated using pymatgen data_NbW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49797875 _cell_length_b 4.49797875 _cell_length_c 3.17489381 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbW3 _chemical_formula_sum 'Nb1 W3' _cell_volume 64.23385735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 W W1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 0.50000000 0.50000000 1 W W3 1 0.50000000 0.00000000 0.50000000 1 " LiSc2Os,agm002691615,0.3245814237669425,286.14167249375487,206.51536572617076,0.2064885355034221,"# generated using pymatgen data_LiSc2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56158578 _cell_length_b 4.56158578 _cell_length_c 4.56158578 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Os _chemical_formula_sum 'Li1 Sc2 Os1' _cell_volume 67.11700047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Sc Sc2 1 0.25000000 0.25000000 0.25000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " CaZrRh2,agm003186372,0.1291253701044631,222.75452357121483,191.54373845569745,1.1393149142343964e-22,"# generated using pymatgen data_CaZrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22675645 _cell_length_b 3.22675645 _cell_length_c 7.08047169 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZrRh2 _chemical_formula_sum 'Ca1 Zr1 Rh2' _cell_volume 73.72156832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.50000000 0.49999991 1 Rh Rh2 1 0.00000000 0.00000000 0.28528569 1 Rh Rh3 1 0.00000000 0.00000000 0.71471412 1 " NTi2Ga,agm002164933,0.260793575670469,448.328282763446,344.49864892120047,0.0334313783319085,"# generated using pymatgen data_Ti2GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97865754 _cell_length_b 2.97865650 _cell_length_c 13.18434550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaN _chemical_formula_sum 'Ti4 Ga2 N2' _cell_volume 101.30483051 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91336884 1 Ti Ti1 1 0.33333351 0.66666701 0.41336888 1 Ti Ti2 1 0.33333351 0.66666701 0.08663109 1 Ti Ti3 1 0.66666672 0.33333345 0.58663105 1 Ga Ga4 1 0.66666672 0.33333345 0.24999999 1 Ga Ga5 1 0.33333351 0.66666701 0.74999994 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.49999995 1 " SiTcRe,agm003159935,0.4368618648742656,307.0120761582017,267.72771122040695,1.824217039844763,"# generated using pymatgen data_ReSiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12610972 _cell_length_b 5.12610972 _cell_length_c 5.12610972 _cell_angle_alpha 47.28451954 _cell_angle_beta 32.94646371 _cell_angle_gamma 32.94646371 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSiTc _chemical_formula_sum 'Re1 Si1 Tc1' _cell_volume 39.68839131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99296913 0.99296913 1 Si Si1 1 0.00000000 0.33151085 0.33151085 1 Tc Tc2 1 0.00000000 0.67551950 0.67551950 1 " AlNb6Ir,agm003767692,0.7223595691157766,240.41638105739403,218.0278539575636,8.473381448272624,"# generated using pymatgen data_Nb6AlIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12253222 _cell_length_b 5.12253222 _cell_length_c 5.12253222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlIr _chemical_formula_sum 'Nb6 Al1 Ir1' _cell_volume 134.41696810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24608890 1 Nb Nb1 1 0.75391110 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24608890 0.00000000 1 Nb Nb3 1 0.24608890 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75391110 1 Nb Nb5 1 0.50000000 0.75391110 0.00000000 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Ir Ir7 1 0.00000000 0.00000000 0.00000000 1 " VW,agm001191644,0.3477629102947112,299.59258471663003,240.31675370226148,0.4131198809117354,"# generated using pymatgen data_VW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04816285 _cell_length_b 3.04816285 _cell_length_c 3.04816285 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VW _chemical_formula_sum 'V1 W1' _cell_volume 28.32138565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.50000000 0.50000000 0.50000000 1 " H2Ta,agm002153194,0.9742481551743166,477.9452283217219,131.13704591377137,9.391493269102742,"# generated using pymatgen data_TaH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17466872 _cell_length_b 3.17466872 _cell_length_c 3.17466872 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaH2 _chemical_formula_sum 'Ta1 H2' _cell_volume 22.62456515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 -0.25000000 0.75000000 -0.25000000 1 H H2 1 -0.75000000 2.25000000 -0.75000000 1 " BePd2Pt,agm001119209,0.2576646900599548,227.4938679716082,170.23674764941603,0.014008775765833,"# generated using pymatgen data_BePd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72862078 _cell_length_b 2.72862078 _cell_length_c 6.89087802 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePd2Pt _chemical_formula_sum 'Be1 Pd2 Pt1' _cell_volume 51.30514594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.00000000 0.79677010 1 Pd Pd2 1 0.00000000 0.00000000 0.20323009 1 Pt Pt3 1 0.50000000 0.50000000 0.50000008 1 " Mg3Sc,agm001828748,0.2404160971482491,251.31598956981384,206.88580086428615,0.0059683682100968,"# generated using pymatgen data_Mg3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79527527 _cell_length_b 4.79527527 _cell_length_c 3.90450494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Sc _chemical_formula_sum 'Mg3 Sc1' _cell_volume 89.78278277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000025 1 Mg Mg2 1 0.50000000 0.00000000 0.50000025 1 Sc Sc3 1 0.50000000 0.50000000 0.00000000 1 " Mo2Os3W,subst746464,0.9485331818820916,198.1256338274925,173.99721353016292,11.783091290083188,"# generated using pymatgen data_Mo2Os3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77201059 _cell_length_b 4.76927180 _cell_length_c 6.85056289 _cell_angle_alpha 76.55031793 _cell_angle_beta 89.99999817 _cell_angle_gamma 89.99999737 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2Os3W _chemical_formula_sum 'Mo2 Os3 W1' _cell_volume 88.08381636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000061 0.22946536 0.33223058 1 Mo Mo1 1 0.00000039 0.77053364 0.66776942 1 Os Os2 1 0.49999900 0.50000000 1.00000000 1 Os Os3 1 0.50000004 0.72878162 0.33599433 1 Os Os4 1 0.49999996 0.27121737 0.66400567 1 W W5 1 1.00000000 0.00000100 1.00000000 1 " Zr2NbCd,agm001125785,0.7734932242936702,180.75986588348508,154.06171298856924,7.021707714211972,"# generated using pymatgen data_Zr2NbCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47660112 _cell_length_b 3.47660112 _cell_length_c 6.71707498 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbCd _chemical_formula_sum 'Zr2 Nb1 Cd1' _cell_volume 81.18764205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76699693 1 Zr Zr1 1 0.00000000 0.00000000 0.23300307 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 " Li6GeAg,agm003762080,0.3357304579097021,304.4671537197908,208.81440109339937,0.2748071353134994,"# generated using pymatgen data_Li6AgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66426945 _cell_length_b 5.66426746 _cell_length_c 4.56528222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6AgGe _chemical_formula_sum 'Li6 Ag1 Ge1' _cell_volume 126.84865549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.02616467 0.51308253 0.00000000 1 Li Li1 1 0.48691793 0.97383586 0.00000000 1 Li Li2 1 0.48691787 0.51308253 0.00000000 1 Li Li3 1 0.32698268 0.16349135 0.49999975 1 Li Li4 1 0.83650888 0.67301775 0.49999975 1 Li Li5 1 0.83650878 0.16349135 0.49999975 1 Ag Ag6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.33333351 0.66666701 0.49999975 1 " Mo6Ru6,subst108994,0.9286447035487684,210.4343317754252,185.2800860058558,12.089619673434216,"# generated using pymatgen data_MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76014825 _cell_length_b 4.70567861 _cell_length_c 13.24956145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu _chemical_formula_sum 'Mo6 Ru6' _cell_volume 172.09021439 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.00000100 0.97865177 0.75000000 1 Mo Mo1 1 0.00000000 0.33680730 0.91674189 1 Mo Mo2 1 0.00000000 0.66319270 0.41674189 1 Mo Mo3 1 1.00000000 0.66319170 0.08325811 1 Mo Mo4 1 0.99999900 0.02134823 0.25000000 1 Mo Mo5 1 0.00000000 0.33680830 0.58325811 1 Ru Ru6 1 0.50000000 0.47598010 0.75000000 1 Ru Ru7 1 0.50000000 0.52401990 0.25000000 1 Ru Ru8 1 0.50000000 0.83116993 0.91617711 1 Ru Ru9 1 0.50000000 0.83117093 0.58382289 1 Ru Ru10 1 0.50000000 0.16882907 0.08382289 1 Ru Ru11 1 0.50000000 0.16883007 0.41617711 1 " Ca2SrBa,agm002655952,0.2756641575322442,95.882093382819,72.2979879879466,0.0141400520485767,"# generated using pymatgen data_BaSrCa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44934656 _cell_length_b 6.44934656 _cell_length_c 6.44934656 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrCa2 _chemical_formula_sum 'Ba1 Sr1 Ca2' _cell_volume 189.68463162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Sr Sr1 1 0.50000000 0.50000000 0.50000000 1 Ca Ca2 1 0.75000000 0.75000000 0.75000000 1 Ca Ca3 1 0.25000000 0.25000000 0.25000000 1 " Rh2RePt,agm003186661,0.4362931005809651,234.7242676058098,216.7112692429962,1.4658483622505205,"# generated using pymatgen data_RePtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70004204 _cell_length_b 2.70004204 _cell_length_c 7.74171173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePtRh2 _chemical_formula_sum 'Re1 Pt1 Rh2' _cell_volume 56.43883592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 Pt Pt1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.73880916 1 Rh Rh3 1 0.00000000 0.00000000 0.26119084 1 " AlZr2Tc,agm003186231,0.2428170195771434,240.0310450224823,198.8773354849599,0.0067444157348754,"# generated using pymatgen data_Zr2AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33624322 _cell_length_b 3.33624322 _cell_length_c 6.47591832 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlTc _chemical_formula_sum 'Zr2 Al1 Tc1' _cell_volume 72.08033078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73685936 1 Zr Zr1 1 0.00000000 0.00000000 0.26314064 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " LiTiGa2,agm001115702,0.3909192213037207,257.277016064228,202.38092218256784,0.7551932188036208,"# generated using pymatgen data_LiTiGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92564351 _cell_length_b 2.92564351 _cell_length_c 6.80270922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiGa2 _chemical_formula_sum 'Li1 Ti1 Ga2' _cell_volume 58.22704091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.50000004 1 Ga Ga2 1 0.00000000 0.00000000 0.76524477 1 Ga Ga3 1 0.00000000 0.00000000 0.23475536 1 " ScZrRe4,agm003199972,1.0395136097885125,179.09710815500696,154.06628931633006,12.142942022922156,"# generated using pymatgen data_ZrScRe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24218039 _cell_length_b 5.24218039 _cell_length_c 5.24218039 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScRe4 _chemical_formula_sum 'Zr1 Sc1 Re4' _cell_volume 101.86403773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Re Re2 1 0.87489560 0.37503480 0.37503480 1 Re Re3 1 0.37503480 0.37503480 0.37503480 1 Re Re4 1 0.37503480 0.37503480 0.87489560 1 Re Re5 1 0.37503480 0.87489560 0.37503480 1 " V3Mo,agm003188840,0.7667099994687718,279.796132940302,232.30327637898853,10.3936816579462,"# generated using pymatgen data_V3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24096890 _cell_length_b 4.24096890 _cell_length_c 4.24096890 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Mo _chemical_formula_sum 'V3 Mo1' _cell_volume 53.93619015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " CTi2As,agm002140619,0.4749899905746109,458.117688660959,356.9926316016809,3.587087249458819,"# generated using pymatgen data_Ti2AsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15462960 _cell_length_b 3.15462850 _cell_length_c 11.98730857 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AsC _chemical_formula_sum 'Ti4 As2 C2' _cell_volume 103.31154643 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59429673 1 Ti Ti1 1 0.33333351 0.66666701 0.09429671 1 Ti Ti2 1 0.33333351 0.66666701 0.40570332 1 Ti Ti3 1 0.66666672 0.33333345 0.90570335 1 As As4 1 0.33333351 0.66666701 0.75000003 1 As As5 1 0.66666672 0.33333345 0.25000000 1 C C6 1 0.00000000 0.00000000 0.50000003 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " HHf3Sc,subst889677,0.9628833474739236,196.63802305098375,130.0633878250272,9.145524353692355,"# generated using pymatgen data_Hf3ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46165547 _cell_length_b 4.46165547 _cell_length_c 4.46165547 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3ScH _chemical_formula_sum 'Hf3 Sc1 H1' _cell_volume 88.81536242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 0.50000000 1 Hf Hf4 1 0.50000000 0.00000000 0.00000000 1 " HRu2,agm002216484,0.4653884883602355,405.60906412098825,285.1036245925285,2.6210526689472307,"# generated using pymatgen data_HRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75478859 _cell_length_b 2.75478763 _cell_length_c 4.38297609 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HRu2 _chemical_formula_sum 'H1 Ru2' _cell_volume 28.80554412 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ru Ru1 1 0.66666672 0.33333345 0.23988790 1 Ru Ru2 1 0.33333351 0.66666701 0.76011217 1 " ScGa2Lu,agm001223573,0.3018541892680455,186.43097444011417,145.5387259962579,0.0754498309188647,"# generated using pymatgen data_LuScGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76623879 _cell_length_b 4.76623879 _cell_length_c 3.39112170 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuScGa2 _chemical_formula_sum 'Lu1 Sc1 Ga2' _cell_volume 77.03622093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Sc Sc1 1 0.00000000 0.00000000 0.50000014 1 Ga Ga2 1 0.00000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.00000000 0.00000000 1 " VNbTc2,agm001230297,0.2544699317889174,302.08875734605016,286.1838652801966,0.0197361586760685,"# generated using pymatgen data_NbVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34614035 _cell_length_b 4.34614035 _cell_length_c 3.08579442 _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 58.28737308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 V V1 1 0.50000000 0.50000000 0.49999986 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " Mg2NiIn,agm003188173,0.2282531567825607,206.78229393093733,153.25005682665207,0.0017669321140387,"# generated using pymatgen data_Mg2InNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08482213 _cell_length_b 3.08482213 _cell_length_c 7.48926947 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2InNi _chemical_formula_sum 'Mg2 In1 Ni1' _cell_volume 71.26884383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.80280202 1 Mg Mg1 1 0.00000000 0.00000000 0.19719785 1 In In2 1 0.50000000 0.50000000 0.49999992 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " LiAlAg2,agm002694770,0.2591351443184461,274.2187734801464,190.22778249119216,0.0169332921084522,"# generated using pymatgen data_LiAlAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41000389 _cell_length_b 4.41000389 _cell_length_c 4.41000389 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlAg2 _chemical_formula_sum 'Li1 Al1 Ag2' _cell_volume 60.64596624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " Al3Co2Pd,agm002327378,0.2066622946795084,288.8631957620609,207.03347554290065,0.0002704988872649,"# generated using pymatgen data_Al3Co2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81590433 _cell_length_b 2.81590433 _cell_length_c 9.24258083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Co2Pd _chemical_formula_sum 'Al3 Co2 Pd1' _cell_volume 73.28735502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68881789 1 Al Al2 1 0.00000000 0.00000000 0.31118211 1 Co Co3 1 0.50000000 0.50000000 0.84378742 1 Co Co4 1 0.50000000 0.50000000 0.15621258 1 Pd Pd5 1 0.50000000 0.50000000 0.50000000 1 " CoNb2,agm002144530,0.5582087235745359,239.5385117828244,209.3047209188079,3.9006684164151535,"# generated using pymatgen data_Nb2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94138318 _cell_length_b 4.94138318 _cell_length_c 4.94138318 _cell_angle_alpha 119.96054177 _cell_angle_beta 75.50483735 _cell_angle_gamma 75.50483735 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Co _chemical_formula_sum 'Nb4 Co2' _cell_volume 90.50926329 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.18031180 0.15984410 -0.34015590 1 Nb Nb1 1 0.50000000 0.34015541 0.15984361 1 Nb Nb2 1 -0.50000000 0.65984410 -0.15984410 1 Nb Nb3 1 -0.18031180 0.84015541 0.34015541 1 Co Co4 1 0.00000000 0.24999976 0.24999976 1 Co Co5 1 0.00000000 0.74999927 0.74999927 1 " HVGe,agm001258419,0.2137352072004759,507.2108365797584,350.7044416010633,0.0010300564125619,"# generated using pymatgen data_VGeH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19626209 _cell_length_b 3.19626097 _cell_length_c 3.47530536 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGeH _chemical_formula_sum 'V1 Ge1 H1' _cell_volume 30.74738363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ge Ge1 1 0.33333351 0.66666701 0.50000018 1 H H2 1 0.00000000 0.00000000 0.00000000 1 " LiZr2Tc,agm002691028,0.5332925040640257,221.25675433017773,171.7320342421748,2.731780585989022,"# generated using pymatgen data_LiZr2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62312196 _cell_length_b 4.62312196 _cell_length_c 4.62312196 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr2Tc _chemical_formula_sum 'Li1 Zr2 Tc1' _cell_volume 69.87004997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Zr Zr2 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " BeTi2,agm002138817,0.4495041949044003,335.4490125526372,271.551026251655,2.1255987604758606,"# generated using pymatgen data_Ti2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92086331 _cell_length_b 4.92086331 _cell_length_c 4.92086331 _cell_angle_alpha 130.71130851 _cell_angle_beta 79.98674582 _cell_angle_gamma 79.98674582 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Be _chemical_formula_sum 'Ti4 Be2' _cell_volume 82.09542423 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34663484 0.15336424 1 Ti Ti1 1 -0.19327060 0.84663484 0.34663484 1 Ti Ti2 1 0.19327060 0.15336470 -0.34663530 1 Ti Ti3 1 -0.50000010 0.65336480 -0.15336470 1 Be Be4 1 0.00000000 0.24999985 0.24999985 1 Be Be5 1 0.00000000 0.74999938 0.74999938 1 " AlTc2W,agm002135556,0.3848210584202256,265.89378774081445,238.62866944581745,0.80875236611343,"# generated using pymatgen data_AlTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33124660 _cell_length_b 4.33124660 _cell_length_c 4.33124660 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTc2W _chemical_formula_sum 'Al1 Tc2 W1' _cell_volume 57.45445832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " LiHf2Os,agm002694269,0.2892103977364637,222.65289357886456,160.28346071866534,0.0537555280630799,"# generated using pymatgen data_LiHf2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57381226 _cell_length_b 4.57381226 _cell_length_c 4.57381226 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf2Os _chemical_formula_sum 'Li1 Hf2 Os1' _cell_volume 67.65813245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.75000000 0.75000000 0.75000000 1 Hf Hf2 1 0.25000000 0.25000000 0.25000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Be2P2K,agm002911994,0.528780851566678,466.1160964659514,325.145736727854,5.019854841646823,"# generated using pymatgen data_K(BeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42457092 _cell_length_b 7.42457092 _cell_length_c 7.42457092 _cell_angle_alpha 38.72051153 _cell_angle_beta 27.11377437 _cell_angle_gamma 27.11377437 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(BeP)2 _chemical_formula_sum 'K1 Be2 P2' _cell_volume 84.86899760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Be Be1 1 -0.50000000 0.75000000 0.25000000 1 Be Be2 1 0.50000000 0.25000000 -0.25000000 1 P P3 1 0.00000000 0.65372884 0.65372884 1 P P4 1 0.00000000 0.34627116 0.34627116 1 " LiSe2Zr,agm002159022,1.2591126452375792,114.55161202900592,75.82948830567689,7.983663585507554,"# generated using pymatgen data_LiZrSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89625855 _cell_length_b 6.89625927 _cell_length_c 6.89625855 _cell_angle_alpha 31.11737302 _cell_angle_beta 31.11734006 _cell_angle_gamma 31.11737302 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrSe2 _chemical_formula_sum 'Li1 Zr1 Se2' _cell_volume 77.71989894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 0.49999996 0.49999996 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.75136306 0.75136306 0.75136306 1 Se Se3 1 0.24863691 0.24863691 0.24863691 1 " Cr4TcW,agm003199690,1.7182169602546569,226.36080267812943,182.05865491917967,27.029690160992647,"# generated using pymatgen data_Cr4TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72682802 _cell_length_b 4.72682802 _cell_length_c 4.72682802 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4TcW _chemical_formula_sum 'Cr4 Tc1 W1' _cell_volume 74.67829731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37428060 1.62571940 -0.37428060 1 Cr Cr1 1 -0.37428060 1.62571940 -0.87715820 1 Cr Cr2 1 -0.37428060 1.12284180 -0.37428060 1 Cr Cr3 1 -0.87715820 1.62571940 -0.37428060 1 Tc Tc4 1 -0.75000000 2.25000000 -0.75000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " AlMnWOs,agm001391247,0.1770385989494828,285.22781372862295,253.27567904287605,1.9005754206105537e-06,"# generated using pymatgen data_MnAlOsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23187659 _cell_length_b 4.23187659 _cell_length_c 4.23187659 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlOsW _chemical_formula_sum 'Mn1 Al1 Os1 W1' _cell_volume 53.59002803 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.25000000 0.75000000 -0.25000000 1 Al Al1 1 -0.50000000 1.50000000 -0.50000000 1 Os Os2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " AlMoTc,agm003161517,0.2312487205194852,316.0543368007185,283.8039698213906,0.004167885937703,"# generated using pymatgen data_AlTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07855047 _cell_length_b 5.07855047 _cell_length_c 5.07855047 _cell_angle_alpha 50.67688300 _cell_angle_beta 35.22964708 _cell_angle_gamma 35.22964708 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcMo _chemical_formula_sum 'Al1 Tc1 Mo1' _cell_volume 43.36453772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00330442 0.00330442 1 Tc Tc1 1 0.00000000 0.67242105 0.67242105 1 Mo Mo2 1 0.00000000 0.32427476 0.32427476 1 " Ir8La4,subst604005,0.2915688803242204,163.5229231831412,145.83933599567524,0.0532397987358208,"# generated using pymatgen data_LaIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40940699 _cell_length_b 5.40940698 _cell_length_c 8.80662891 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIr2 _chemical_formula_sum 'La4 Ir8' _cell_volume 223.17196802 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.42949018 1 La La1 1 0.66666700 0.33333300 0.57050982 1 La La2 1 0.66666700 0.33333300 0.92949018 1 La La3 1 0.33333300 0.66666700 0.07050982 1 Ir Ir4 1 1.00000000 1.00000000 0.50000000 1 Ir Ir5 1 0.00000000 1.00000000 1.00000000 1 Ir Ir6 1 0.83106641 0.16893359 0.25000000 1 Ir Ir7 1 0.83106741 0.66213482 0.25000000 1 Ir Ir8 1 0.33786518 0.16893259 0.25000000 1 Ir Ir9 1 0.16893259 0.83106741 0.75000000 1 Ir Ir10 1 0.16893259 0.33786518 0.75000000 1 Ir Ir11 1 0.66213482 0.83106741 0.75000000 1 " HScYLa2,agm001630135,0.5304939975271611,188.93286147369145,134.23425179217764,2.0968304813299885,"# generated using pymatgen data_La2YScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09218073 _cell_length_b 5.09218073 _cell_length_c 4.74050964 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2YScH _chemical_formula_sum 'La2 Y1 Sc1 H1' _cell_volume 122.92285865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.49999989 1 Sc Sc3 1 0.00000000 0.00000000 0.49999989 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " H2Nb2Os,agm002924088,1.2907512013249796,362.0937369254437,153.42888053452958,16.776334844193244,"# generated using pymatgen data_Nb2H2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52135689 _cell_length_b 6.52135689 _cell_length_c 6.52135689 _cell_angle_alpha 37.55960709 _cell_angle_beta 26.31637099 _cell_angle_gamma 26.31637099 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2H2Os _chemical_formula_sum 'Nb2 H2 Os1' _cell_volume 54.42686790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64139280 0.64139280 1 Nb Nb1 1 0.00000000 0.35860698 0.35860698 1 H H2 1 -0.50000000 0.74999995 0.24999995 1 H H3 1 0.50000000 0.24999995 -0.25000005 1 Os Os4 1 0.00000000 0.00000000 0.00000000 1 " Hf2NbRh,subst1668824,1.5883532041681858,132.5195283623332,46.29945032197174,6.4859326308982075,"# generated using pymatgen data_Hf2NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27552004 _cell_length_b 4.66114829 _cell_length_c 4.66114829 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbRh _chemical_formula_sum 'Hf2 Nb1 Rh1' _cell_volume 71.16494214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.00000000 1 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Hf Hf2 1 0.00000000 0.00000000 0.50000000 1 Hf Hf3 1 0.00000000 0.50000000 0.00000000 1 " Be4TiRe,agm001171342,0.3862839344099775,516.5988855486123,372.51852664067474,1.294469638979487,"# generated using pymatgen data_TiBe4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40541451 _cell_length_b 4.40541451 _cell_length_c 4.40541451 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe4Re _chemical_formula_sum 'Ti1 Be4 Re1' _cell_volume 60.45682516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.87926030 1.62642010 -0.37357990 1 Be Be2 1 -0.37357990 1.12073970 -0.37357990 1 Be Be3 1 -0.37357990 1.62642010 -0.87926030 1 Be Be4 1 -0.37357990 1.62642010 -0.37357990 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " LiOSc2Ge,agm001623845,0.2677986156754488,372.8312768426525,294.2731810496896,0.0403666508958038,"# generated using pymatgen data_LiSc2GeO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28237450 _cell_length_b 4.28237450 _cell_length_c 3.90744404 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2GeO _chemical_formula_sum 'Li1 Sc2 Ge1 O1' _cell_volume 71.65756650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000022 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Ge Ge3 1 0.50000000 0.50000000 0.50000022 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Ti2ReAu,agm001115905,0.5054750469439603,226.04632748679128,155.82610633290352,2.026528254034868,"# generated using pymatgen data_Ti2ReAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16483955 _cell_length_b 3.16483955 _cell_length_c 6.21146917 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReAu _chemical_formula_sum 'Ti2 Re1 Au1' _cell_volume 62.21537562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76911959 1 Ti Ti1 1 0.00000000 0.00000000 0.23088051 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000005 1 " As2Ti6,subst49140,1.3243620424599245,229.29078738349628,199.11438310682,21.92355087078403,"# generated using pymatgen data_Ti3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96742691 _cell_length_b 4.96742691 _cell_length_c 4.96742691 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3As _chemical_formula_sum 'Ti6 As2' _cell_volume 122.57289868 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Ti Ti1 1 0.50000000 0.75000000 0.00000000 1 Ti Ti2 1 0.25000000 0.00000000 0.50000000 1 Ti Ti3 1 0.75000000 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.25000000 1 Ti Ti5 1 0.00000000 0.50000000 0.75000000 1 As As6 1 0.50000000 0.50000000 0.50000000 1 As As7 1 0.00000000 0.00000000 0.00000000 1 " Be4VMo,agm001171372,0.3904679576172191,520.0188473303245,422.7410340804344,1.5662216006622056,"# generated using pymatgen data_Be4VMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37362078 _cell_length_b 4.37362078 _cell_length_c 4.37362078 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4VMo _chemical_formula_sum 'Be4 V1 Mo1' _cell_volume 59.15730422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87462140 1.62487380 -0.37512620 1 Be Be1 1 -0.37512620 1.12537860 -0.37512620 1 Be Be2 1 -0.37512620 1.62487380 -0.87462140 1 Be Be3 1 -0.37512620 1.62487380 -0.37512620 1 V V4 1 0.00000000 0.00000000 0.00000000 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " C2ZrNb,agm003187097,0.5332070602047285,559.8129434050584,415.8400711177481,6.614681319265849,"# generated using pymatgen data_ZrNbC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59490193 _cell_length_b 5.59490262 _cell_length_c 5.59490193 _cell_angle_alpha 33.38741781 _cell_angle_beta 33.38738132 _cell_angle_gamma 33.38741781 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbC2 _chemical_formula_sum 'Zr1 Nb1 C2' _cell_volume 47.22739464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 0.50000004 0.50000004 1 C C2 1 0.24614317 0.24614317 0.24614317 1 C C3 1 0.75385687 0.75385687 0.75385687 1 " P2NiY,agm003632646,0.3722218180081419,305.08690668477453,265.5583750025788,0.7298615376736907,"# generated using pymatgen data_YNiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26215496 _cell_length_b 5.26215496 _cell_length_c 5.26215496 _cell_angle_alpha 60.93269495 _cell_angle_beta 42.01938896 _cell_angle_gamma 42.01938896 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiP2 _chemical_formula_sum 'Y1 Ni1 P2' _cell_volume 64.57471807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999983 0.74999983 1 P P2 1 0.00000000 0.62612153 0.62612153 1 P P3 1 0.00000000 0.37387826 0.37387826 1 " Ir3Nb2Ta,subst744834,1.1863544444647065,154.0794159577032,106.92244228183094,10.364218531760336,"# generated using pymatgen data_TaNb2Ir3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83458411 _cell_length_b 4.84307178 _cell_length_c 7.08953855 _cell_angle_alpha 74.84298576 _cell_angle_beta 90.00000360 _cell_angle_gamma 90.00001333 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Ir3 _chemical_formula_sum 'Ta1 Nb2 Ir3' _cell_volume 93.94017216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.00000000 1 Nb Nb1 1 1.00000019 0.24917013 0.34088653 1 Nb Nb2 1 0.00000081 0.75082987 0.65911347 1 Ir Ir3 1 0.50000000 0.50000000 1.00000000 1 Ir Ir4 1 0.49999995 0.74559263 0.32852186 1 Ir Ir5 1 0.50000005 0.25440737 0.67147814 1 " TiVFeTc,agm001295055,0.1564320256518126,343.10855311769154,321.2054498719219,1.788310661386946e-09,"# generated using pymatgen data_TiVFeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17458366 _cell_length_b 4.17458366 _cell_length_c 4.17458366 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVFeTc _chemical_formula_sum 'Ti1 V1 Fe1 Tc1' _cell_volume 51.44278921 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.25000000 0.75000000 -0.25000000 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " TiCr4Ta,agm001186454,0.3072807425815732,347.1271773467903,313.41219915186434,0.1924596448664278,"# generated using pymatgen data_TaTiCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81842846 _cell_length_b 4.81842846 _cell_length_c 4.81842846 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiCr4 _chemical_formula_sum 'Ta1 Ti1 Cr4' _cell_volume 79.10451072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 -0.87515480 1.62505160 -0.37494840 1 Cr Cr3 1 -0.37494840 1.12484520 -0.37494840 1 Cr Cr4 1 -0.37494840 1.62505160 -0.87515480 1 Cr Cr5 1 -0.37494840 1.62505160 -0.37494840 1 " Mo2Os2RuW,subst746410,1.0259452514166554,197.3174846089561,172.31459468485946,13.289125746247612,"# generated using pymatgen data_Mo2Os2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77668168 _cell_length_b 4.74763797 _cell_length_c 6.83159969 _cell_angle_alpha 76.31945378 _cell_angle_beta 90.00000827 _cell_angle_gamma 89.99998770 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2Os2RuW _chemical_formula_sum 'Mo2 Os2 Ru1 W1' _cell_volume 87.50377345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23340050 0.33176050 1 Mo Mo1 1 1.00000000 0.76659950 0.66823950 1 Os Os2 1 0.50000000 0.73230934 0.33601079 1 Os Os3 1 0.49999800 0.26769066 0.66398921 1 Ru Ru4 1 0.50000100 0.50000000 0.00000000 1 W W5 1 0.00000100 0.99999900 0.00000000 1 " VCo2Os,agm001229989,0.4538446948419679,289.2438478820693,263.1639364478027,2.1512115836975894,"# generated using pymatgen data_VCo2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57465607 _cell_length_b 3.57465607 _cell_length_c 3.61475656 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo2Os _chemical_formula_sum 'V1 Co2 Os1' _cell_volume 46.18995958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.50000000 1 " Al3Ti,agm003189855,0.3267990435945901,346.28572199010534,314.00699534702113,0.3318567609829763,"# generated using pymatgen data_TiAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94733865 _cell_length_b 3.94733865 _cell_length_c 3.94733865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl3 _chemical_formula_sum 'Ti1 Al3' _cell_volume 61.50538763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.00000000 0.50000000 0.50000000 1 " Ni4AgHf,agm001181483,0.1670169088778577,251.5586488134244,218.05989814711475,9.089339686171281e-08,"# generated using pymatgen data_HfNi4Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75509432 _cell_length_b 4.75509432 _cell_length_c 4.75509432 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNi4Ag _chemical_formula_sum 'Hf1 Ni4 Ag1' _cell_volume 76.02604689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.87633950 1.62544650 -0.37455350 1 Ni Ni2 1 -0.37455350 1.12366050 -0.37455350 1 Ni Ni3 1 -0.37455350 1.62544650 -0.87633950 1 Ni Ni4 1 -0.37455350 1.62544650 -0.37455350 1 Ag Ag5 1 0.00000000 0.00000000 0.00000000 1 " CAlTiTa,agm003263824,0.2005827756682953,467.0560617661018,322.39350903489606,0.000190488011888,"# generated using pymatgen data_TaTiAlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05073889 _cell_length_b 3.05073782 _cell_length_c 13.76551960 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiAlC _chemical_formula_sum 'Ta2 Ti2 Al2 C2' _cell_volume 110.95148358 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.40940292 1 Ta Ta1 1 0.66666672 0.33333345 0.59059708 1 Ti Ti2 1 0.66666672 0.33333345 0.91745145 1 Ti Ti3 1 0.33333351 0.66666701 0.08254855 1 Al Al4 1 0.33333351 0.66666701 0.75435948 1 Al Al5 1 0.66666672 0.33333345 0.24564052 1 C C6 1 0.00000000 0.00000000 0.50000000 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " CGaZr2,agm002140066,0.4038461340777743,293.5388616012746,161.0671269435546,0.7267822956450651,"# generated using pymatgen data_Zr2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29945376 _cell_length_b 3.29945261 _cell_length_c 14.10900869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GaC _chemical_formula_sum 'Zr4 Ga2 C2' _cell_volume 133.01818673 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91105484 1 Zr Zr1 1 0.33333351 0.66666701 0.41105481 1 Zr Zr2 1 0.33333351 0.66666701 0.08894519 1 Zr Zr3 1 0.66666672 0.33333345 0.58894521 1 Ga Ga4 1 0.66666672 0.33333345 0.25000001 1 Ga Ga5 1 0.33333351 0.66666701 0.75000004 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000002 1 " MgAlSc2,agm001145082,0.2621823387492227,255.1413343329462,205.69531361522576,0.0214288513591256,"# generated using pymatgen data_MgSc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41869591 _cell_length_b 3.41869591 _cell_length_c 7.03559071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Al _chemical_formula_sum 'Mg1 Sc2 Al1' _cell_volume 82.22833774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.76437046 1 Sc Sc2 1 0.00000000 0.00000000 0.23562944 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " Ir3MoNb2,subst744510,0.6844415677275983,213.30109129646888,189.68706505386103,6.455005274013064,"# generated using pymatgen data_Nb2MoIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80432118 _cell_length_b 4.81429511 _cell_length_c 6.93804527 _cell_angle_alpha 77.40291071 _cell_angle_beta 90.00000823 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoIr3 _chemical_formula_sum 'Nb2 Mo1 Ir3' _cell_volume 91.41454418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.24097314 0.32837018 1 Nb Nb1 1 0.00000100 0.75902586 0.67162982 1 Mo Mo2 1 1.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.50000000 0.50000000 1.00000000 1 Ir Ir4 1 0.50000000 0.73954539 0.33101629 1 Ir Ir5 1 0.50000000 0.26045361 0.66898471 1 " Mg2CaSc,agm001145078,0.3011863075711855,216.1988198921096,173.61843693456194,0.0880711430454365,"# generated using pymatgen data_CaMg2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71726933 _cell_length_b 3.71726933 _cell_length_c 7.57705133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg2Sc _chemical_formula_sum 'Ca1 Mg2 Sc1' _cell_volume 104.70038691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Mg Mg1 1 0.00000000 0.00000000 0.78014181 1 Mg Mg2 1 0.00000000 0.00000000 0.21985848 1 Sc Sc3 1 0.50000000 0.50000000 0.00000000 1 " TiYSb,agm001003607,0.2699143109161775,237.5496163662216,193.32667982869748,0.029267485746638,"# generated using pymatgen data_YTiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14532660 _cell_length_b 4.14532660 _cell_length_c 7.86728269 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiSb _chemical_formula_sum 'Y2 Ti2 Sb2' _cell_volume 135.18928197 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85018742 1 Y Y1 1 0.50000000 0.00000000 0.14981242 1 Ti Ti2 1 0.50000000 0.50000000 0.49999995 1 Ti Ti3 1 0.00000000 0.00000000 0.49999995 1 Sb Sb4 1 0.00000000 0.50000000 0.25240939 1 Sb Sb5 1 0.50000000 0.00000000 0.74759045 1 " RuTa2W,agm003186704,0.3211268141578692,222.11270264216392,203.1929102435537,0.1852566082209051,"# generated using pymatgen data_Ta2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17264756 _cell_length_b 3.17264756 _cell_length_c 6.35704025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2RuW _chemical_formula_sum 'Ta2 Ru1 W1' _cell_volume 63.98801250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75105006 1 Ta Ta1 1 0.00000000 0.00000000 0.24895019 1 Ru Ru2 1 0.50000000 0.50000000 0.50000010 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " H2Zr,agm003271881,0.2992979674966075,611.4921431048529,183.4980299608389,0.0875427984970211,"# generated using pymatgen data_ZrH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30039839 _cell_length_b 3.30039839 _cell_length_c 3.30039839 _cell_angle_alpha 97.52455506 _cell_angle_beta 64.24496162 _cell_angle_gamma 64.24496162 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrH2 _chemical_formula_sum 'Zr1 H2' _cell_volume 26.80094051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 -0.50000000 0.75000016 0.25000016 1 H H2 1 0.50000000 0.25000016 -0.24999984 1 " TcTiV2,subst1309825,0.9490544763023028,262.76600961595426,227.0530776028608,15.406161899609693,"# generated using pymatgen data_TiV2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01093052 _cell_length_b 4.27879048 _cell_length_c 4.27879048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Tc _chemical_formula_sum 'Ti1 V2 Tc1' _cell_volume 55.12426039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 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 " H2NiRh,agm003624206,0.353316773990722,615.3791049859609,201.40010688711044,0.3887042443438177,"# generated using pymatgen data_NiH2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73698992 _cell_length_b 4.73699065 _cell_length_c 4.73698992 _cell_angle_alpha 34.71538257 _cell_angle_beta 34.71539102 _cell_angle_gamma 34.71538257 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH2Rh _chemical_formula_sum 'Ni1 H2 Rh1' _cell_volume 30.76651646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.10022794 0.10022765 0.10022794 1 H H1 1 0.22216698 0.22216633 0.22216698 1 H H2 1 0.74066728 0.74066513 0.74066728 1 Rh Rh3 1 0.60628691 0.60628515 0.60628691 1 " Ti3Tl,agm003161838,0.362841939074341,258.6139089551332,220.02285739261336,0.5104730258551348,"# generated using pymatgen data_Ti3Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20770578 _cell_length_b 5.20770578 _cell_length_c 5.20770578 _cell_angle_alpha 66.17017367 _cell_angle_beta 45.41144819 _cell_angle_gamma 45.41144819 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Tl _chemical_formula_sum 'Ti3 Tl1' _cell_volume 70.52478498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999982 0.24999982 1 Ti Ti1 1 0.50000000 0.24999982 0.74999982 1 Ti Ti2 1 0.00000000 0.49999991 0.49999991 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 " NbMo2W,agm001217125,0.2424696881206305,284.92803889383885,264.0816875610006,0.0087473077184933,"# generated using pymatgen data_NbMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48111864 _cell_length_b 4.48111864 _cell_length_c 3.16516645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2W _chemical_formula_sum 'Nb1 Mo2 W1' _cell_volume 63.55788520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 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 " SiTiCu,agm002382549,0.2183832040498256,349.4937986388385,305.0095955828632,0.0014418910847997,"# generated using pymatgen data_TiCuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56632524 _cell_length_b 3.56632524 _cell_length_c 6.41031269 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuSi _chemical_formula_sum 'Ti2 Cu2 Si2' _cell_volume 81.53068822 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85370229 1 Ti Ti1 1 0.50000000 0.00000000 0.14629760 1 Cu Cu2 1 0.50000000 0.50000000 0.49999994 1 Cu Cu3 1 0.00000000 0.00000000 0.49999994 1 Si Si4 1 0.00000000 0.50000000 0.25086116 1 Si Si5 1 0.50000000 0.00000000 0.74913873 1 " Be2SiCo,agm003191620,0.3501579966843894,437.5358338590208,332.4316261821152,0.6010738507419601,"# generated using pymatgen data_Be2CoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15239002 _cell_length_b 4.15239002 _cell_length_c 4.15239002 _cell_angle_alpha 67.79066987 _cell_angle_beta 46.44933169 _cell_angle_gamma 46.44933169 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoSi _chemical_formula_sum 'Be2 Co1 Si1' _cell_volume 36.96570388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Be Be1 1 0.50000000 0.25000005 -0.24999995 1 Co Co2 1 0.00000000 0.50000010 0.50000010 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 " Cu3Ge,agm001827599,0.2923754770648286,201.5769144369579,188.13189937343463,0.0706654229900093,"# generated using pymatgen data_Cu3Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67632689 _cell_length_b 3.67632689 _cell_length_c 3.67632689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Ge _chemical_formula_sum 'Cu3 Ge1' _cell_volume 49.68695272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1 Cu Cu2 1 0.50000000 0.00000000 0.00000000 1 Ge Ge3 1 0.50000000 0.50000000 0.50000000 1 " LiBe4Pt,agm003202352,0.4230641960596714,587.5155295555428,440.6917544305738,2.555463814308524,"# generated using pymatgen data_LiBe4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29313288 _cell_length_b 4.29313288 _cell_length_c 4.29313288 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBe4Pt _chemical_formula_sum 'Li1 Be4 Pt1' _cell_volume 55.95101837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.37465870 1.12397610 -0.37465870 1 Be Be2 1 -0.37465870 1.62534150 -0.37465870 1 Be Be3 1 -0.37465870 1.62534150 -0.87602410 1 Be Be4 1 -0.87602410 1.62534150 -0.37465870 1 Pt Pt5 1 0.00000000 0.00000000 0.00000000 1 " VMoW2,agm001146231,0.2197329106201658,301.76484485426994,264.4472606875759,0.0014251359547532,"# generated using pymatgen data_VMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09552686 _cell_length_b 3.09552686 _cell_length_c 6.19984501 _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 59.40869130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.74452967 1 W W3 1 0.00000000 0.00000000 0.25547038 1 " Ti3Re,agm001281706,0.5993176912407894,272.0586155494224,243.286298443511,5.700479084231838,"# generated using pymatgen data_Ti3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26881966 _cell_length_b 5.26881966 _cell_length_c 5.26881966 _cell_angle_alpha 50.11936597 _cell_angle_beta 62.25005523 _cell_angle_gamma 34.46992622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Re _chemical_formula_sum 'Ti3 Re1' _cell_volume 62.85360524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27310933 0.00000000 0.27310933 1 Ti Ti1 1 0.50000014 0.49999972 0.00000042 1 Ti Ti2 1 0.72689112 0.99999972 0.72689140 1 Re Re3 1 0.00000014 0.50000000 0.50000014 1 " C2ScTi,agm002139624,0.2625552472666535,626.413839150882,531.8728372030289,0.0564527997320878,"# generated using pymatgen data_ScTiC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35824958 _cell_length_b 3.35824841 _cell_length_c 9.10569225 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiC2 _chemical_formula_sum 'Sc2 Ti2 C4' _cell_volume 88.93430923 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.66666672 0.33333345 0.74999989 1 Ti Ti3 1 0.33333351 0.66666701 0.24999996 1 C C4 1 0.66666672 0.33333345 0.15878548 1 C C5 1 0.33333351 0.66666701 0.65878541 1 C C6 1 0.66666672 0.33333345 0.34121445 1 C C7 1 0.33333351 0.66666701 0.84121441 1 " BeV2Ru3,agm003436293,0.4178101506023796,299.5061241559026,272.4498586132628,1.4761882577727514,"# generated using pymatgen data_BeV2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93024365 _cell_length_b 2.93024365 _cell_length_c 8.60712188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeV2Ru3 _chemical_formula_sum 'Be1 V2 Ru3' _cell_volume 73.90357017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 V V1 1 0.50000000 0.50000000 0.81863329 1 V V2 1 0.50000000 0.50000000 0.18136671 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.65754383 1 Ru Ru5 1 0.00000000 0.00000000 0.34245617 1 " TiNbMo2,agm001116448,0.6532225796796988,250.38411371288103,215.80707460182035,6.49643942776009,"# generated using pymatgen data_TiNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15842856 _cell_length_b 3.15842856 _cell_length_c 6.34289206 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbMo2 _chemical_formula_sum 'Ti1 Nb1 Mo2' _cell_volume 63.27460432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.74950785 1 Mo Mo3 1 0.00000000 0.00000000 0.25049210 1 " Hf8Zr4,subst2197938,1.0894970377095965,143.46164028194255,126.45553889779724,10.685401177897184,"# generated using pymatgen data_Hf2Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44796046 _cell_length_b 6.27695161 _cell_length_c 9.41313454 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Zr _chemical_formula_sum 'Hf8 Zr4' _cell_volume 262.81125774 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37523501 0.75128117 1 Hf Hf1 1 0.25000000 0.12476499 0.25128117 1 Hf Hf2 1 0.75000000 0.87523501 0.74871883 1 Hf Hf3 1 0.25000000 0.62476499 0.24871883 1 Hf Hf4 1 0.75000000 0.37748202 0.08341689 1 Hf Hf5 1 0.25000000 0.12251798 0.58341689 1 Hf Hf6 1 0.75000000 0.87748202 0.41658311 1 Hf Hf7 1 0.25000000 0.62251798 0.91658311 1 Zr Zr8 1 0.75000000 0.87270298 0.08535099 1 Zr Zr9 1 0.25000000 0.62729702 0.58535099 1 Zr Zr10 1 0.75000000 0.37270298 0.41464901 1 Zr Zr11 1 0.25000000 0.12729702 0.91464901 1 " CoRu2W,agm003176656,0.3857845878897057,270.9951438148224,251.8120106578207,0.8661888468480182,"# generated using pymatgen data_CoRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74688420 _cell_length_b 3.74688420 _cell_length_c 3.72225593 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoRu2W _chemical_formula_sum 'Co1 Ru2 W1' _cell_volume 52.25727678 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " MnTa2W,agm003183150,0.2413873283916219,247.6629436184648,216.01276042455288,0.006656154209207,"# generated using pymatgen data_Ta2MnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12469193 _cell_length_b 3.12469193 _cell_length_c 6.26102021 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnW _chemical_formula_sum 'Ta2 Mn1 W1' _cell_volume 61.13072091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73960845 1 Ta Ta1 1 0.00000000 0.00000000 0.26039135 1 Mn Mn2 1 0.50000000 0.50000000 0.49999990 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " ReOs3,agm003262921,0.4496075937791378,236.38404588604448,227.5153195532746,1.7780817489486564,"# generated using pymatgen data_ReOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47029584 _cell_length_b 5.47029392 _cell_length_c 4.32801054 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReOs3 _chemical_formula_sum 'Re2 Os6' _cell_volume 112.16061102 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Re Re1 1 0.66666672 0.33333345 0.75000000 1 Os Os2 1 0.83271341 0.16728663 0.25000000 1 Os Os3 1 0.16728682 0.83271384 0.75000000 1 Os Os4 1 0.83271355 0.66542710 0.25000000 1 Os Os5 1 0.16728668 0.33457337 0.75000000 1 Os Os6 1 0.33457321 0.16728663 0.25000000 1 Os Os7 1 0.66542702 0.83271384 0.75000000 1 " RhPt,agm003187452,0.4062531190251289,214.4609325797587,195.7822055745144,0.9105041351377616,"# generated using pymatgen data_PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71573997 _cell_length_b 4.71573997 _cell_length_c 4.71573997 _cell_angle_alpha 70.46115009 _cell_angle_beta 48.14690724 _cell_angle_gamma 48.14690724 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh _chemical_formula_sum 'Pt2 Rh2' _cell_volume 57.01227572 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999990 -0.25000010 1 Pt Pt1 1 0.00000000 0.49999980 0.49999980 1 Rh Rh2 1 -0.50000000 0.74999990 0.24999990 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " N2Sc3,agm002346463,0.1694884929599953,524.3914235275132,459.6863608463211,4.257737405424366e-07,"# generated using pymatgen data_Sc3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18690677 _cell_length_b 3.18690565 _cell_length_c 7.85039667 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3N2 _chemical_formula_sum 'Sc3 N2' _cell_volume 69.04953321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.68620135 1 Sc Sc2 1 0.66666672 0.33333345 0.31379865 1 N N3 1 0.33333351 0.66666701 0.17007057 1 N N4 1 0.66666672 0.33333345 0.82992943 1 " Ir2Mo4Nb2Ru4,subst108538,0.6840369033808157,213.737706424862,188.18420330708756,6.396385890222453,"# generated using pymatgen data_NbMo2IrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77961943 _cell_length_b 4.76776398 _cell_length_c 13.37271832 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2IrRu2 _chemical_formula_sum 'Nb2 Mo4 Ir2 Ru4' _cell_volume 177.22287767 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000094 0.97568520 0.75000000 1 Nb Nb1 1 -0.00000094 0.02431480 0.25000000 1 Mo Mo2 1 0.99999814 0.34515122 0.91903179 1 Mo Mo3 1 0.99999914 0.65484978 0.41903179 1 Mo Mo4 1 0.99999914 0.65484878 0.08096821 1 Mo Mo5 1 0.99999914 0.34515122 0.58096821 1 Ir Ir6 1 0.49999878 0.47697442 0.75000000 1 Ir Ir7 1 0.49999978 0.52302558 0.25000000 1 Ru Ru8 1 0.50000194 0.83104099 0.91992363 1 Ru Ru9 1 0.50000194 0.83104099 0.58007637 1 Ru Ru10 1 0.50000194 0.16895801 0.08007637 1 Ru Ru11 1 0.50000094 0.16895901 0.41992363 1 " SiNiLa,agm002187837,0.6078569861517086,207.06692105424327,158.58172660917697,3.892642699029183,"# generated using pymatgen data_LaSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99760413 _cell_length_b 3.99760273 _cell_length_c 8.60440715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSiNi _chemical_formula_sum 'La2 Si2 Ni2' _cell_volume 119.08332505 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 La La1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 0.33333351 0.66666701 0.25000002 1 Si Si3 1 0.66666672 0.33333345 0.75000012 1 Ni Ni4 1 0.66666672 0.33333345 0.25000002 1 Ni Ni5 1 0.33333351 0.66666701 0.75000012 1 " Ti2Ga4Hf,agm002190562,0.3984639599811395,238.23374679008185,179.280098628858,0.7485496308286891,"# generated using pymatgen data_Hf(TiGa2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30591821 _cell_length_b 5.30591821 _cell_length_c 5.30591821 _cell_angle_alpha 119.14493026 _cell_angle_beta 75.13812004 _cell_angle_gamma 75.13812004 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(TiGa2)2 _chemical_formula_sum 'Hf1 Ti2 Ga4' _cell_volume 112.49510531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.25000000 -0.25000000 1 Ti Ti2 1 -0.50000000 0.75000000 0.25000000 1 Ga Ga3 1 -0.39276380 0.69638190 0.69638190 1 Ga Ga4 1 0.39276380 0.30361810 0.30361810 1 Ga Ga5 1 0.00000000 0.69638190 0.30361810 1 Ga Ga6 1 0.00000000 0.30361810 -0.30361810 1 " Be2NiY,agm003172742,0.7624941600521714,304.9622342111711,171.91172063913598,7.650348323406059,"# generated using pymatgen data_YBe2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21113708 _cell_length_b 5.21113646 _cell_length_c 5.21113708 _cell_angle_alpha 41.85986808 _cell_angle_beta 41.85984323 _cell_angle_gamma 41.85986808 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBe2Ni _chemical_formula_sum 'Y1 Be2 Ni1' _cell_volume 56.98684539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999934 0.50000055 0.49999934 1 Be Be1 1 0.69302309 0.69302477 0.69302309 1 Be Be2 1 0.30697563 0.30697637 0.30697563 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " CZr2Tl,agm003616311,0.2071579155017483,369.7503721037456,226.7256122963605,0.000314745359445,"# generated using pymatgen data_Zr2TlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66070772 _cell_length_b 7.66070885 _cell_length_c 7.66070772 _cell_angle_alpha 25.24207123 _cell_angle_beta 25.24201381 _cell_angle_gamma 25.24207123 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TlC _chemical_formula_sum 'Zr2 Tl1 C1' _cell_volume 71.94872784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27811222 0.27811222 0.27811222 1 Zr Zr1 1 0.72188792 0.72188792 0.72188792 1 Tl Tl2 1 0.50000007 0.50000007 0.50000007 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " LiTiRh2,agm001115970,0.2099908009625017,294.6372554839627,232.81454968166835,0.0004514302234348,"# generated using pymatgen data_LiTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01437753 _cell_length_b 3.01437753 _cell_length_c 5.78603437 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiRh2 _chemical_formula_sum 'Li1 Ti1 Rh2' _cell_volume 52.57463878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.74597341 1 Rh Rh3 1 0.00000000 0.00000000 0.25402638 1 " BeSiY,agm002040243,0.2691185714789062,427.6801182367397,353.4506393877132,0.0515702339741823,"# generated using pymatgen data_YBeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84967053 _cell_length_b 3.84966918 _cell_length_c 3.98255730 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBeSi _chemical_formula_sum 'Y1 Be1 Si1' _cell_volume 51.11396682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000019 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 0.66666672 0.33333345 0.00000000 1 " Hf4Ru2Tc6,subst193740,0.7310081955062688,216.1384703276167,185.04977095859505,7.414503056612394,"# generated using pymatgen data_Hf2Tc3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07870887 _cell_length_b 5.07870887 _cell_length_c 8.74548655 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Tc3Ru _chemical_formula_sum 'Hf4 Tc6 Ru2' _cell_volume 195.35352120 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666600 0.43463641 1 Hf Hf1 1 0.66666700 0.33333300 0.93463641 1 Hf Hf2 1 0.66666700 0.33333300 0.56536359 1 Hf Hf3 1 0.33333300 0.66666600 0.06536359 1 Tc Tc4 1 0.65704381 0.82852191 0.75000000 1 Tc Tc5 1 0.34295719 0.17147809 0.25000000 1 Tc Tc6 1 0.82852191 0.17147809 0.25000000 1 Tc Tc7 1 0.17147809 0.34295719 0.75000000 1 Tc Tc8 1 0.17147809 0.82852091 0.75000000 1 Tc Tc9 1 0.82852191 0.65704281 0.25000000 1 Ru Ru10 1 0.00000100 0.00000000 0.50000000 1 Ru Ru11 1 0.00000000 0.00000000 0.00000000 1 " ScRu2Hf,agm001121422,0.1650081108252944,252.41889506926609,218.56704688804044,4.529820994622608e-08,"# generated using pymatgen data_HfScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18943729 _cell_length_b 3.18943729 _cell_length_c 6.37431369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScRu2 _chemical_formula_sum 'Hf1 Sc1 Ru2' _cell_volume 64.84277118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.50000000 0.50000000 0.49999990 1 Ru Ru2 1 0.00000000 0.00000000 0.75393086 1 Ru Ru3 1 0.00000000 0.00000000 0.24606899 1 " ZrNb2Tc,agm001149981,0.5100628878405554,232.72990453545884,208.13442914706488,2.794368459306594,"# generated using pymatgen data_ZrNb2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19436763 _cell_length_b 3.19436763 _cell_length_c 6.87755338 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Tc _chemical_formula_sum 'Zr1 Nb2 Tc1' _cell_volume 70.17844864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.77547005 1 Nb Nb2 1 0.00000000 0.00000000 0.22453009 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Be4GaRh,agm001171117,0.1659371657821654,545.5740307422922,388.5171580834241,1.1192570620215481e-07,"# generated using pymatgen data_Be4GaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30916483 _cell_length_b 4.30916483 _cell_length_c 4.30916483 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4GaRh _chemical_formula_sum 'Be4 Ga1 Rh1' _cell_volume 56.58017965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87643070 1.62547690 -0.37452310 1 Be Be1 1 -0.37452310 1.12356930 -0.37452310 1 Be Be2 1 -0.37452310 1.62547690 -0.87643070 1 Be Be3 1 -0.37452310 1.62547690 -0.37452310 1 Ga Ga4 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " Cr4RuRh,agm003204439,0.5860131277460461,331.9316990763575,300.10561229335235,6.55426164173024,"# generated using pymatgen data_Cr4RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66128395 _cell_length_b 4.66128395 _cell_length_c 4.66128395 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4RuRh _chemical_formula_sum 'Cr4 Ru1 Rh1' _cell_volume 71.61461796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37513450 1.62486550 -0.37513450 1 Cr Cr1 1 -0.37513450 1.62486550 -0.87459650 1 Cr Cr2 1 -0.37513450 1.12540350 -0.37513450 1 Cr Cr3 1 -0.87459650 1.62486550 -0.37513450 1 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 Rh Rh5 1 -0.75000000 2.25000000 -0.75000000 1 " Be4NbMo,agm001171188,0.4486045643055921,498.9670144616076,397.3633833305227,3.081642969856229,"# generated using pymatgen data_Be4NbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50846426 _cell_length_b 4.50846426 _cell_length_c 4.50846426 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbMo _chemical_formula_sum 'Be4 Nb1 Mo1' _cell_volume 64.79938663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87802610 1.62600870 -0.37399130 1 Be Be1 1 -0.37399130 1.12197390 -0.37399130 1 Be Be2 1 -0.37399130 1.62600870 -0.87802610 1 Be Be3 1 -0.37399130 1.62600870 -0.37399130 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " BeCo2Os,agm003172519,0.3409378488744062,264.47658246723444,217.78726026626148,0.3226414747560995,"# generated using pymatgen data_BeCo2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57924781 _cell_length_b 2.57924781 _cell_length_c 6.15130743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2Os _chemical_formula_sum 'Be1 Co2 Os1' _cell_volume 40.92169135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.71428881 1 Co Co2 1 0.00000000 0.00000000 0.28571132 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " ScPdPt2,agm002354271,0.2681419407435613,187.17013940665183,166.35708000863104,0.0231797445587977,"# generated using pymatgen data_ScPdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93598833 _cell_length_b 3.93598833 _cell_length_c 3.96979059 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPdPt2 _chemical_formula_sum 'Sc1 Pd1 Pt2' _cell_volume 61.50001212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.50000000 0.50000000 1 Pt Pt3 1 0.50000000 0.00000000 0.50000000 1 " Be3Ti5,agm003290659,0.5606527877656567,313.5676243698279,227.2860051026884,4.3124269406143965,"# generated using pymatgen data_Ti5Be3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88846617 _cell_length_b 2.88846617 _cell_length_c 13.02801070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Be3 _chemical_formula_sum 'Ti5 Be3' _cell_volume 108.69577821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23332209 1 Ti Ti1 1 0.50000000 0.50000000 0.62019971 1 Ti Ti2 1 0.50000000 0.50000000 0.37980035 1 Ti Ti3 1 0.00000000 0.00000000 0.76667797 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Be Be5 1 0.50000000 0.50000000 0.11396593 1 Be Be6 1 0.50000000 0.50000000 0.88603414 1 Be Be7 1 0.00000000 0.00000000 0.50000004 1 " TiPd2Sn,agm002358284,0.5416553253344496,139.142480966812,95.92250819635387,1.6157624486338678,"# generated using pymatgen data_TiSnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66852678 _cell_length_b 4.66852678 _cell_length_c 4.66852678 _cell_angle_alpha 80.22692219 _cell_angle_beta 54.20596534 _cell_angle_gamma 54.20596534 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSnPd2 _chemical_formula_sum 'Ti1 Sn1 Pd2' _cell_volume 64.60723759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.50000000 0.50000000 1 Sn Sn1 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 0.75000000 1 " AlNb6Re,agm003768540,0.4958528154192171,249.32735192550467,225.4091249100668,2.7052536635134263,"# generated using pymatgen data_Nb6AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13395186 _cell_length_b 5.13395186 _cell_length_c 5.13395186 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlRe _chemical_formula_sum 'Nb6 Al1 Re1' _cell_volume 135.31793956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24441800 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.75558200 1 Nb Nb2 1 0.00000000 0.75558200 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.24441800 1 Nb Nb4 1 0.75558200 0.50000000 0.00000000 1 Nb Nb5 1 0.00000000 0.24441800 0.50000000 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Re Re7 1 0.00000000 0.00000000 0.00000000 1 " AlMo3,agm003264305,0.3126931937610289,307.8421777766409,286.0501497880335,0.2062605543236855,"# generated using pymatgen data_AlMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92236935 _cell_length_b 4.92236935 _cell_length_c 4.92236935 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlMo3 _chemical_formula_sum 'Al2 Mo6' _cell_volume 119.26763115 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.25000000 0.00000000 0.50000000 1 Mo Mo3 1 0.75000000 0.00000000 0.50000000 1 Mo Mo4 1 0.50000000 0.25000000 0.00000000 1 Mo Mo5 1 0.50000000 0.75000000 0.00000000 1 Mo Mo6 1 0.00000000 0.50000000 0.25000000 1 Mo Mo7 1 0.00000000 0.50000000 0.75000000 1 " Nb2RhPd,agm001244841,0.5626118210375785,217.25939606730628,198.0484361410169,3.786209803482143,"# generated using pymatgen data_Nb2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95075237 _cell_length_b 3.95075237 _cell_length_c 3.97402230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2PdRh _chemical_formula_sum 'Nb2 Pd1 Rh1' _cell_volume 62.02830566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 " OTi6,agm003258410,0.441415790341438,297.1821793786461,252.86736641077735,1.8133791328350997,"# generated using pymatgen data_Ti6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05250196 _cell_length_b 5.05250020 _cell_length_c 4.69055588 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6O _chemical_formula_sum 'Ti6 O1' _cell_volume 103.69736603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66863896 0.66863913 0.25956312 1 Ti Ti1 1 0.00000016 0.66863913 0.74043666 1 Ti Ti2 1 0.66863880 0.00000000 0.74043666 1 Ti Ti3 1 0.33136133 0.33136145 0.74043666 1 Ti Ti4 1 0.00000013 0.33136145 0.25956312 1 Ti Ti5 1 0.33136120 0.00000000 0.25956312 1 O O6 1 0.00000000 0.00000000 0.00000000 1 " HScRh2Pt,agm001617484,0.3467522411292155,352.8010389822643,253.17227766639368,0.4262292280031013,"# generated using pymatgen data_ScHPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88820839 _cell_length_b 3.88820839 _cell_length_c 4.04792821 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScHPtRh2 _chemical_formula_sum 'Sc1 H1 Pt1 Rh2' _cell_volume 61.19724436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.50000000 0.49999981 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " SSc2Pb,agm003636356,0.4730370766968123,223.93666784282328,136.0926862024278,1.3454958142276887,"# generated using pymatgen data_Sc2PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70188556 _cell_length_b 7.70188413 _cell_length_c 7.70188556 _cell_angle_alpha 26.92262658 _cell_angle_beta 26.92264320 _cell_angle_gamma 26.92262658 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PbS _chemical_formula_sum 'Sc2 Pb1 S1' _cell_volume 82.60767658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26946998 0.26947099 0.26946998 1 Sc Sc1 1 0.73052839 0.73053111 0.73052839 1 Pb Pb2 1 0.49999917 0.50000103 0.49999917 1 S S3 1 0.00000000 0.00000000 0.00000000 1 " TiCrTc2,agm001228685,0.4840479720639422,283.0294521548549,260.3276479275122,2.827971439011474,"# generated using pymatgen data_TiCrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24158763 _cell_length_b 4.24158763 _cell_length_c 3.00291680 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrTc2 _chemical_formula_sum 'Ti1 Cr1 Tc2' _cell_volume 54.02567325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Cr Cr1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " Be4RhHf,agm001171244,1.1212893362113427,419.123362868761,264.89951049410166,23.759341146562043,"# generated using pymatgen data_HfBe4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49705686 _cell_length_b 4.49705686 _cell_length_c 4.49705686 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBe4Rh _chemical_formula_sum 'Hf1 Be4 Rh1' _cell_volume 64.30876039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.87547970 1.62515990 -0.37484010 1 Be Be2 1 -0.37484010 1.12452030 -0.37484010 1 Be Be3 1 -0.37484010 1.62515990 -0.87547970 1 Be Be4 1 -0.37484010 1.62515990 -0.37484010 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " Ru2Lu,agm002180994,0.8867757432577176,181.73839893679684,157.61780493191284,9.466895158286617,"# generated using pymatgen data_LuRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21244842 _cell_length_b 5.21244842 _cell_length_c 5.21244842 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuRu2 _chemical_formula_sum 'Lu2 Ru4' _cell_volume 100.14062842 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 -0.75000000 2.25000000 -0.75000000 1 Lu Lu1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.12500000 0.87500000 -0.12500000 1 Ru Ru3 1 -0.12500000 0.37500000 -0.12500000 1 Ru Ru4 1 -0.12500000 0.87500000 -0.62500000 1 Ru Ru5 1 -0.62500000 0.87500000 -0.12500000 1 " Ni2ZnRe,agm001134931,0.299643190465553,243.83329529740672,222.0855992129271,0.1070265653783154,"# generated using pymatgen data_ZnReNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60885581 _cell_length_b 2.60885581 _cell_length_c 7.03710418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnReNi2 _chemical_formula_sum 'Zn1 Re1 Ni2' _cell_volume 47.89543620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.50000007 1 Ni Ni2 1 0.00000000 0.00000000 0.75391050 1 Ni Ni3 1 0.00000000 0.00000000 0.24608961 1 " HRuTc2V,subst122130,1.2507749553721472,251.39078707852116,189.30084424351097,19.62476840091933,"# generated using pymatgen data_VTc2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83390191 _cell_length_b 3.83390191 _cell_length_c 3.84700876 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2HRu _chemical_formula_sum 'V1 Tc2 Ru1 H1' _cell_volume 56.54642727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 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 " Al2Ag,agm003160481,0.3194247696094157,313.3701735796116,261.00041170552373,0.227462463109123,"# generated using pymatgen data_Al2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92076979 _cell_length_b 2.92076877 _cell_length_c 6.60017156 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Ag _chemical_formula_sum 'Al2 Ag1' _cell_volume 48.76186515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.66963629 1 Al Al1 1 0.33333351 0.66666701 0.33036358 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 " PSY2,agm003186957,0.275197009501739,287.8391303421023,242.6424014297748,0.046488873883037,"# generated using pymatgen data_Y2PS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78751390 _cell_length_b 6.78751254 _cell_length_c 6.78751390 _cell_angle_alpha 33.52269749 _cell_angle_beta 33.52270461 _cell_angle_gamma 33.52269749 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2PS _chemical_formula_sum 'Y2 P1 S1' _cell_volume 84.94719034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24769701 0.24769775 0.24769701 1 Y Y1 1 0.75230202 0.75230428 0.75230202 1 P P2 1 0.49999950 0.50000100 0.49999950 1 S S3 1 0.00000000 0.00000000 0.00000000 1 " H2Ni2In,agm002925295,0.2600808893172657,606.7205642863609,202.4168999967349,0.0189364705219547,"# generated using pymatgen data_In(NiH)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98016834 _cell_length_b 4.98016834 _cell_length_c 4.98016834 _cell_angle_alpha 53.81707583 _cell_angle_beta 37.32749660 _cell_angle_gamma 37.32749660 _symmetry_Int_Tables_number 1 _chemical_formula_structural In(NiH)2 _chemical_formula_sum 'In1 Ni2 H2' _cell_volume 45.11930478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66855884 0.66855884 1 Ni Ni2 1 0.00000000 0.33144084 0.33144084 1 H H3 1 0.50000000 0.74999975 0.24999975 1 H H4 1 0.50000000 0.24999975 0.74999975 1 " AlCaZn3,agm003719849,0.4159809712891559,217.75894691237608,162.13974750453144,0.8599814302709993,"# generated using pymatgen data_CaAlZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20822712 _cell_length_b 6.20822712 _cell_length_c 6.20822712 _cell_angle_alpha 55.82365248 _cell_angle_beta 38.65961193 _cell_angle_gamma 38.65961193 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAlZn3 _chemical_formula_sum 'Ca1 Al1 Zn3' _cell_volume 92.66641784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.60404367 0.60404367 1 Al Al1 1 0.00000000 0.98325527 0.98325527 1 Zn Zn2 1 -0.50000000 0.84642852 0.34642852 1 Zn Zn3 1 0.50000000 0.34642849 -0.15357151 1 Zn Zn4 1 0.00000000 0.21230842 0.21230842 1 " TiRu2Hf,agm003161738,0.1298990225328793,291.22330999338715,268.37853572983244,9.755877518912684e-22,"# generated using pymatgen data_HfTiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12882904 _cell_length_b 3.12882904 _cell_length_c 6.26568352 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiRu2 _chemical_formula_sum 'Hf1 Ti1 Ru2' _cell_volume 61.33835461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.49999995 1 Ru Ru2 1 0.50000000 0.50000000 0.26144550 1 Ru Ru3 1 0.50000000 0.50000000 0.73855440 1 " CaSrHg2,agm002657840,0.3977906167745855,107.22969195360731,77.97255854605694,0.3224661603540273,"# generated using pymatgen data_SrCaHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40630682 _cell_length_b 5.40630682 _cell_length_c 5.40630682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaHg2 _chemical_formula_sum 'Sr1 Ca1 Hg2' _cell_volume 111.73444350 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 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 " Cr2MoW,agm002145099,0.3119201401192955,327.6930520187937,299.6382320496251,0.2112900184763838,"# generated using pymatgen data_Cr2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22897478 _cell_length_b 4.22897478 _cell_length_c 4.22897478 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2MoW _chemical_formula_sum 'Cr2 Mo1 W1' _cell_volume 53.47986336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 -0.25000000 1 Cr Cr1 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 " NCa2NiPd,agm001617131,0.1209796887427012,432.7803239314312,249.00346866527192,5.691763052321846e-36,"# generated using pymatgen data_Ca2NiPdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93215013 _cell_length_b 4.93215013 _cell_length_c 3.50517552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2NiPdN _chemical_formula_sum 'Ca2 Ni1 Pd1 N1' _cell_volume 85.26726757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.00000000 1 Ca Ca1 1 0.50000000 0.00000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.50000014 1 Pd Pd3 1 0.50000000 0.50000000 0.50000014 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " Be2Nb,agm003195285,0.5289897059620172,417.1818470719682,316.59159662738705,4.890560170856262,"# generated using pymatgen data_Be2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58569039 _cell_length_b 4.58569039 _cell_length_c 4.58569039 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Nb _chemical_formula_sum 'Be4 Nb2' _cell_volume 68.18662404 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87500000 -0.62500000 1 Be Be1 1 -0.62500000 1.37500000 -0.12500000 1 Be Be2 1 -0.12500000 1.37500000 -0.62500000 1 Be Be3 1 -0.62500000 1.37500000 -0.62500000 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 -0.25000000 0.75000000 -0.25000000 1 " V2MoW,agm002747449,0.3604654615720132,304.37775092780345,257.79029148885314,0.5718235704916641,"# generated using pymatgen data_V2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30272885 _cell_length_b 4.30272885 _cell_length_c 4.30272885 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoW _chemical_formula_sum 'V2 Mo1 W1' _cell_volume 56.32704113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2ZnMo,agm002190708,0.5177446065784121,260.70917769345255,225.66113055212728,3.2104984156358043,"# generated using pymatgen data_Ti2ZnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40577074 _cell_length_b 4.40577074 _cell_length_c 4.40577074 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnMo _chemical_formula_sum 'Ti2 Zn1 Mo1' _cell_volume 60.47149205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " CNNb2,subst494,0.8042988906590467,421.55102778233254,306.73794101960647,15.281621562201634,"# generated using pymatgen data_Nb2CN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42994739 _cell_length_b 5.42994739 _cell_length_c 5.42994739 _cell_angle_alpha 33.51657704 _cell_angle_beta 33.51657704 _cell_angle_gamma 33.51657704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CN _chemical_formula_sum 'Nb2 C1 N1' _cell_volume 43.47697057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25577178 0.25577178 0.25577178 1 Nb Nb1 1 0.74422822 0.74422822 0.74422822 1 C C2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000000 0.50000000 0.50000000 1 " VCrW2,agm001230057,0.2039840587284231,327.991470178341,278.6720250996303,0.0002597340284919,"# generated using pymatgen data_VCrW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27401561 _cell_length_b 4.27401561 _cell_length_c 3.01823717 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrW2 _chemical_formula_sum 'V1 Cr1 W2' _cell_volume 55.13477054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.50000000 0.50000000 0.50000000 1 W W2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.00000000 0.00000000 1 " NbMoW,agm001839659,0.2137559754588082,274.9811929481008,254.1040950566222,0.0007474356851985,"# generated using pymatgen data_NbMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29403705 _cell_length_b 5.29403705 _cell_length_c 5.29403705 _cell_angle_alpha 50.18208163 _cell_angle_beta 34.89768740 _cell_angle_gamma 34.89768740 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoW _chemical_formula_sum 'Nb1 Mo1 W1' _cell_volume 48.32749949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33240763 0.33240763 1 Mo Mo1 1 0.00000000 0.66361413 0.66361413 1 W W2 1 0.00000000 0.00397798 0.00397798 1 " Ti2ZnNb,agm001115809,0.827759967095695,222.05144405811328,184.4052251368125,9.707951825797307,"# generated using pymatgen data_Ti2NbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25707725 _cell_length_b 3.25707725 _cell_length_c 6.02057376 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbZn _chemical_formula_sum 'Ti2 Nb1 Zn1' _cell_volume 63.86957108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74776119 1 Ti Ti1 1 0.00000000 0.00000000 0.25223897 1 Nb Nb2 1 0.50000000 0.50000000 0.50000005 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " TiTa2W,agm001229170,0.885965903974202,208.02553599171787,178.4274915717274,10.704812284937596,"# generated using pymatgen data_Ta2TiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54929889 _cell_length_b 4.54929889 _cell_length_c 3.21857437 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiW _chemical_formula_sum 'Ta2 Ti1 W1' _cell_volume 66.61200265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.00000000 0.00000000 0.49999986 1 W W3 1 0.50000000 0.50000000 0.49999986 1 " Al2RuOs,agm002133604,0.4160074745045424,237.12351388790069,189.78904937041963,1.0063771726746142,"# generated using pymatgen data_Al2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22146490 _cell_length_b 4.22146490 _cell_length_c 4.22146490 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2OsRu _chemical_formula_sum 'Al2 Os1 Ru1' _cell_volume 53.19545753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " PRhLa,agm002233457,1.1258192048644484,168.87260890062095,128.21444690465532,11.485621040045366,"# generated using pymatgen data_LaPRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09528707 _cell_length_b 4.09528564 _cell_length_c 4.14087990 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPRh _chemical_formula_sum 'La1 P1 Rh1' _cell_volume 60.14392462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.33333351 0.66666701 0.49999980 1 Rh Rh2 1 0.66666672 0.33333345 0.49999980 1 " HCrNiTc2,subst533988,0.9937481523605358,304.31343892829955,219.5299036843686,16.24003613158054,"# generated using pymatgen data_CrTc2NiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77669062 _cell_length_b 3.77669062 _cell_length_c 3.64403426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc2NiH _chemical_formula_sum 'Cr1 Tc2 Ni1 H1' _cell_volume 51.97628929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.50000000 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 " V2MnRu,agm001229775,0.6691804892460065,284.8335500678152,264.65906743655216,8.478946525378406,"# generated using pymatgen data_MnV2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11703467 _cell_length_b 4.11703467 _cell_length_c 2.91167396 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Ru _chemical_formula_sum 'Mn1 V2 Ru1' _cell_volume 49.35279915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.49999972 1 V V1 1 0.00000000 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.49999972 1 " Mo2RuPt,agm003186624,0.4688177302107904,238.51741101928693,222.6983189514576,2.1075884481531557,"# generated using pymatgen data_Mo2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86609830 _cell_length_b 3.86609830 _cell_length_c 3.90275665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2RuPt _chemical_formula_sum 'Mo2 Ru1 Pt1' _cell_volume 58.33339560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Mo Mo1 1 0.50000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.50000010 1 Pt Pt3 1 0.50000000 0.50000000 0.50000010 1 " MgP2Fe2,agm002343908,0.2651994626567323,394.0170093017577,326.866018722588,0.0395657767106865,"# generated using pymatgen data_Mg(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17528590 _cell_length_b 5.17528590 _cell_length_c 5.17528590 _cell_angle_alpha 61.87887188 _cell_angle_beta 42.63626046 _cell_angle_gamma 42.63626046 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(FeP)2 _chemical_formula_sum 'Mg1 Fe2 P2' _cell_volume 62.85255584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 -0.50000000 0.75000000 0.25000000 1 Fe Fe2 1 0.50000000 0.25000000 -0.25000000 1 P P3 1 0.00000000 0.62751130 0.62751130 1 P P4 1 0.00000000 0.37248878 0.37248878 1 " MgGaRhPt,agm001299666,0.2404407895583159,191.42749734369647,143.0699599468301,0.0041355358826931,"# generated using pymatgen data_MgGaPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31627921 _cell_length_b 4.31627921 _cell_length_c 4.31627921 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaPtRh _chemical_formula_sum 'Mg1 Ga1 Pt1 Rh1' _cell_volume 56.86088202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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 " LiCaCuIn,agm001342968,0.4297138290457301,215.68415286127444,147.235677845996,0.9256843636065292,"# generated using pymatgen data_LiCaInCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75179251 _cell_length_b 4.75179251 _cell_length_c 4.75179251 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaInCu _chemical_formula_sum 'Li1 Ca1 In1 Cu1' _cell_volume 75.86778565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 In In2 1 -0.50000000 1.50000000 -0.50000000 1 Cu Cu3 1 -0.75000000 2.25000000 -0.75000000 1 " Si2Ca,agm003200944,0.4804531505667644,282.241621319289,209.75651432218453,2.2147105329236627,"# generated using pymatgen data_CaSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38820213 _cell_length_b 7.38820213 _cell_length_c 7.38820213 _cell_angle_alpha 47.35773053 _cell_angle_beta 32.99591283 _cell_angle_gamma 32.99591283 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2 _chemical_formula_sum 'Ca2 Si4' _cell_volume 119.14095335 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 -0.50000000 0.75000006 0.25000006 1 Si Si2 1 0.00000000 0.58433874 0.58433874 1 Si Si3 1 0.50000000 0.33433871 -0.16566129 1 Si Si4 1 0.50000000 0.16566138 -0.33433862 1 Si Si5 1 0.00000000 0.41566145 0.41566145 1 " Ru2Tc6Y4,subst94798,0.91516126465061,182.54098159154407,99.79943700563211,6.430017519453812,"# generated using pymatgen data_Y2Tc3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17681280 _cell_length_b 5.17681280 _cell_length_c 9.14950933 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Tc3Ru _chemical_formula_sum 'Y4 Tc6 Ru2' _cell_volume 212.35053352 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43702921 1 Y Y1 1 0.66666600 0.33333300 0.56297079 1 Y Y2 1 0.66666600 0.33333300 0.93702921 1 Y Y3 1 0.33333300 0.66666700 0.06297079 1 Tc Tc4 1 0.16966584 0.33933369 0.75000000 1 Tc Tc5 1 0.16966684 0.83033216 0.75000000 1 Tc Tc6 1 0.33933269 0.16966684 0.25000000 1 Tc Tc7 1 0.83033416 0.66066731 0.25000000 1 Tc Tc8 1 0.66066831 0.83033416 0.75000000 1 Tc Tc9 1 0.83033316 0.16966584 0.25000000 1 Ru Ru10 1 1.00000000 0.00000000 1.00000000 1 Ru Ru11 1 0.99999900 1.00000000 0.50000000 1 " Mn2NbTa,agm001146433,0.1567697368784107,322.36511077952315,293.06642877663995,1.926041902139014e-09,"# generated using pymatgen data_TaMn2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02507326 _cell_length_b 3.02507326 _cell_length_c 6.05692874 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn2Nb _chemical_formula_sum 'Ta1 Mn2 Nb1' _cell_volume 55.42736822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.00000000 0.00000000 0.75030286 1 Mn Mn2 1 0.00000000 0.00000000 0.24969724 1 Nb Nb3 1 0.50000000 0.50000000 0.50000005 1 " HfTa3,subst1673941,2.087721393866448,112.79460201502305,92.60151629403056,16.481651161911504,"# generated using pymatgen data_HfTa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32079377 _cell_length_b 4.71139082 _cell_length_c 4.71130258 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa3 _chemical_formula_sum 'Hf1 Ta3' _cell_volume 73.71095436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41668343 1 Ta Ta1 1 0.00000000 0.00000000 0.91663713 1 Ta Ta2 1 0.50000000 0.00000000 0.41669615 1 Ta Ta3 1 0.50000000 0.50000000 0.91665029 1 " Al3NiRh2,agm003437830,0.2497178567955517,266.4350378425316,198.6623610661068,0.0104089446488528,"# generated using pymatgen data_Al3NiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95329725 _cell_length_b 2.95329725 _cell_length_c 8.73524490 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3NiRh2 _chemical_formula_sum 'Al3 Ni1 Rh2' _cell_volume 76.18849733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65659715 1 Al Al2 1 0.00000000 0.00000000 0.34340282 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 Rh Rh4 1 0.50000000 0.50000000 0.82819412 1 Rh Rh5 1 0.50000000 0.50000000 0.17180585 1 " Ru2HfTa,agm002236040,0.6623509277198897,205.33628000631765,192.76637797227423,6.007139156211969,"# generated using pymatgen data_HfTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48512710 _cell_length_b 4.48512710 _cell_length_c 4.48512710 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaRu2 _chemical_formula_sum 'Hf1 Ta1 Ru2' _cell_volume 63.79832344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " ZrNb2Re,agm001149877,0.4804215043745093,233.40432652684208,207.73974121805276,2.187522292748801,"# generated using pymatgen data_ZrNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20600107 _cell_length_b 3.20600107 _cell_length_c 6.85312864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Re _chemical_formula_sum 'Zr1 Nb2 Re1' _cell_volume 70.43949102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Nb Nb1 1 0.00000000 0.00000000 0.77330152 1 Nb Nb2 1 0.00000000 0.00000000 0.22669833 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " NbMo,agm001191697,0.2900704118434715,274.1651737715832,250.77892198265056,0.0866990683847124,"# generated using pymatgen data_NbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19657960 _cell_length_b 3.19657960 _cell_length_c 3.19657960 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo _chemical_formula_sum 'Nb1 Mo1' _cell_volume 32.66303744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 " MoTiV,subst2326749,0.8702636563369497,252.76207355414505,223.77693763336495,12.95833773976377,"# generated using pymatgen data_TiVMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75898294 _cell_length_b 3.07069827 _cell_length_c 6.71513691 _cell_angle_alpha 89.98226612 _cell_angle_beta 106.48686544 _cell_angle_gamma 56.21707043 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVMo _chemical_formula_sum 'Ti1 V1 Mo1' _cell_volume 44.43932928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58830641 0.23047732 0.79683554 1 V V1 1 0.24324087 0.90316567 0.45153497 1 Mo Mo2 1 0.93437972 0.55755101 0.14283249 1 " CSiNb2,agm002140581,0.3850381617393213,472.1871441919658,349.7115833035365,1.1913194092639752,"# generated using pymatgen data_Nb2SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19442108 _cell_length_b 3.19441996 _cell_length_c 12.35470784 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2SiC _chemical_formula_sum 'Nb4 Si2 C2' _cell_volume 109.18104218 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.90354766 1 Nb Nb1 1 0.66666672 0.33333345 0.59645221 1 Nb Nb2 1 0.33333351 0.66666701 0.40354771 1 Nb Nb3 1 0.33333351 0.66666701 0.09645223 1 Si Si4 1 0.66666672 0.33333345 0.24999999 1 Si Si5 1 0.33333351 0.66666701 0.74999994 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.49999995 1 " PW,agm002179172,0.3197971916006779,349.5794534181404,258.29883039827246,0.2275327508762703,"# generated using pymatgen data_PW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21414246 _cell_length_b 3.21414133 _cell_length_c 3.18708581 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural PW _chemical_formula_sum 'P1 W1' _cell_volume 28.51375600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.33333351 0.66666701 0.49999980 1 W W1 1 0.00000000 0.00000000 0.00000000 1 " VTa3,agm001416092,1.06128986161034,191.02307616463216,159.6646074835991,13.020320074260487,"# generated using pymatgen data_Ta3V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53913544 _cell_length_b 4.53913544 _cell_length_c 4.53913544 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3V _chemical_formula_sum 'Ta3 V1' _cell_volume 66.13089884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ta Ta2 1 0.75000000 0.75000000 0.75000000 1 V V3 1 0.50000000 0.50000000 0.50000000 1 " GaZr2,agm002151880,0.6956500603928663,186.13777266549195,164.340890330749,5.829488692781934,"# generated using pymatgen data_Zr2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81426956 _cell_length_b 4.81426788 _cell_length_c 5.78594803 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ga _chemical_formula_sum 'Zr4 Ga2' _cell_volume 116.13570599 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999971 1 Zr Zr1 1 0.66666672 0.33333345 0.24999988 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.49999983 1 Ga Ga4 1 0.33333351 0.66666701 0.24999988 1 Ga Ga5 1 0.66666672 0.33333345 0.74999971 1 " MgZr2Cd,agm003175218,0.7331886617100386,164.27765849637063,134.91589395765726,5.451438374556774,"# generated using pymatgen data_MgZr2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44394891 _cell_length_b 5.44394891 _cell_length_c 5.44394891 _cell_angle_alpha 67.79656717 _cell_angle_beta 46.45309823 _cell_angle_gamma 46.45309823 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2Cd _chemical_formula_sum 'Mg1 Zr2 Cd1' _cell_volume 83.31020404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.24999995 -0.25000005 1 Zr Zr2 1 -0.50000000 0.74999995 0.24999995 1 Cd Cd3 1 0.00000000 0.49999986 0.49999986 1 " VNb2Mo5,agm003471761,0.2904613789709371,284.082877826553,266.54050063774235,0.0934518823799168,"# generated using pymatgen data_Nb2VMo5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44784708 _cell_length_b 5.44784708 _cell_length_c 5.44784708 _cell_angle_alpha 109.40005489 _cell_angle_beta 70.49318478 _cell_angle_gamma 70.49318478 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VMo5 _chemical_formula_sum 'Nb2 V1 Mo5' _cell_volume 124.46645841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 -0.50000000 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 0.50000000 0.00000010 0.00000010 1 Mo Mo4 1 0.00000000 -0.00000010 -0.50000010 1 Mo Mo5 1 0.00000000 0.50000010 0.00000010 1 Mo Mo6 1 -0.50000000 0.50000010 0.50000010 1 Mo Mo7 1 0.00000000 0.50000030 0.50000030 1 " NbTiV2,subst1309196,2.744603861180894,159.9976905094777,120.42363790499424,27.629897642017944,"# generated using pymatgen data_TiNbV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10404180 _cell_length_b 4.39608223 _cell_length_c 4.39608223 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbV2 _chemical_formula_sum 'Ti1 Nb1 V2' _cell_volume 59.98728092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ti Ti1 1 0.50000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 -0.00000000 1 " ScTiRu2,agm001115134,0.204493328386556,293.5153377973155,261.1550289129569,0.0002598681517535,"# generated using pymatgen data_ScTiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09286510 _cell_length_b 3.09286510 _cell_length_c 6.26616633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiRu2 _chemical_formula_sum 'Sc1 Ti1 Ru2' _cell_volume 59.94098479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76501967 1 Ru Ru3 1 0.00000000 0.00000000 0.23498019 1 " Re,subst38948,0.9597270173373404,186.2169189125324,177.76825978772848,12.207312858165094,"# generated using pymatgen data_Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74762297 _cell_length_b 2.74762297 _cell_length_c 2.74762297 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re _chemical_formula_sum Re1 _cell_volume 14.66751077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " GeRh2Cd,agm001113516,0.290335584233318,190.16605234314457,162.0562109874521,0.0565958694510055,"# generated using pymatgen data_CdGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94331909 _cell_length_b 2.94331909 _cell_length_c 6.86279878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdGeRh2 _chemical_formula_sum 'Cd1 Ge1 Rh2' _cell_volume 59.45329915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.49999991 1 Ge Ge1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.78973874 1 Rh Rh3 1 0.00000000 0.00000000 0.21026109 1 " ScNiSn,agm002184681,0.3922784114722765,225.09584742723263,194.92758038187864,0.7418671391737459,"# generated using pymatgen data_ScNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30652608 _cell_length_b 4.30652608 _cell_length_c 4.30652608 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiSn _chemical_formula_sum 'Sc1 Ni1 Sn1' _cell_volume 56.47630133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.25000000 0.75000000 -0.25000000 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 " V2TaW,agm001229913,0.7077712473907263,254.80901304591023,197.9189759674446,7.356954629650956,"# generated using pymatgen data_TaV2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36323807 _cell_length_b 4.36323807 _cell_length_c 3.09039426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV2W _chemical_formula_sum 'Ta1 V2 W1' _cell_volume 58.83445123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.49999972 1 " Tc7W,subst653132,0.9841406977445007,212.47932095495008,194.97061261510456,14.006763170083987,"# generated using pymatgen data_Tc7W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44816276 _cell_length_b 5.44816276 _cell_length_c 5.44816276 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc7W _chemical_formula_sum 'Tc7 W1' _cell_volume 114.34975057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.50000000 0.50000000 0.00000000 1 Tc Tc1 1 0.00000000 0.50000000 0.50000000 1 Tc Tc2 1 0.50000000 0.00000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 Tc Tc5 1 0.00000000 0.00000000 0.50000000 1 Tc Tc6 1 0.50000000 0.50000000 0.50000000 1 W W7 1 0.00000000 0.00000000 0.00000000 1 " ZnGaRhPd,agm001359996,0.2948441460732333,185.59279906706024,152.54498868679826,0.0625417103977685,"# generated using pymatgen data_ZnGaPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24662171 _cell_length_b 4.24662171 _cell_length_c 4.24662171 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaPdRh _chemical_formula_sum 'Zn1 Ga1 Pd1 Rh1' _cell_volume 54.15215325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 -0.25000000 0.75000000 -0.25000000 1 Ga Ga1 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Zr3Lu,agm001829470,0.5031450444806995,175.27972979573286,157.69560488521603,2.006657341470316,"# generated using pymatgen data_LuZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23918736 _cell_length_b 5.12624397 _cell_length_c 5.64595539 _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 93.75032517 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 0.32977448 1 Zr Zr1 1 0.00000000 0.00000000 0.99531410 1 Zr Zr2 1 0.50000000 0.00000000 0.50941454 1 Zr Zr3 1 0.50000000 0.49999987 0.83216396 1 " Be4AlTc,agm003202332,0.7114852481123226,453.66600753214607,329.1842884164767,12.412725412127353,"# generated using pymatgen data_Be4AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35000897 _cell_length_b 4.35000897 _cell_length_c 4.35000897 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4AlTc _chemical_formula_sum 'Be4 Al1 Tc1' _cell_volume 58.20435220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37767290 1.62232710 -0.37767290 1 Be Be1 1 -0.37767290 1.62232710 -0.86698130 1 Be Be2 1 -0.37767290 1.13301870 -0.37767290 1 Be Be3 1 -0.86698130 1.62232710 -0.37767290 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 Tc Tc5 1 -0.75000000 2.25000000 -0.75000000 1 " Li3Si,agm002157018,0.3818750427391291,369.239088274904,297.6282624779899,0.9630666647802169,"# generated using pymatgen data_Li3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31012761 _cell_length_b 4.31012761 _cell_length_c 4.31012761 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Si _chemical_formula_sum 'Li3 Si1' _cell_volume 56.61811250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 -0.75000000 2.25000000 -0.75000000 1 Li Li2 1 -0.50000000 1.50000000 -0.50000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 " Li3Pd,agm003280996,0.2594506401372096,326.5062231590322,189.22497692432063,0.0171304380978102,"# generated using pymatgen data_Li3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34822391 _cell_length_b 4.34822391 _cell_length_c 4.34822391 _cell_angle_alpha 87.19277667 _cell_angle_beta 58.36622838 _cell_angle_gamma 58.36622838 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Pd _chemical_formula_sum 'Li3 Pd1' _cell_volume 56.62328128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000007 0.25000007 1 Li Li1 1 0.50000000 0.25000007 -0.24999993 1 Li Li2 1 0.00000000 0.50000007 0.50000007 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " Sc2CoRu,agm003189771,0.1788055580992335,270.8221045912145,239.44109424808943,2.7522954326293898e-06,"# generated using pymatgen data_Sc2CoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13396735 _cell_length_b 3.13396735 _cell_length_c 6.20230629 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CoRu _chemical_formula_sum 'Sc2 Co1 Ru1' _cell_volume 60.91751007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75237439 1 Sc Sc1 1 0.00000000 0.00000000 0.24762566 1 Co Co2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " NbRu2Os,agm001217045,0.7919199169309191,218.94836444283425,203.4284261168621,9.71721695864704,"# generated using pymatgen data_NbOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87111914 _cell_length_b 3.87111914 _cell_length_c 3.85195710 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOsRu2 _chemical_formula_sum 'Nb1 Os1 Ru2' _cell_volume 57.72374719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " TiTc2W,agm001116164,0.2008216565947236,290.39663798768083,258.9665826781291,0.0001580790099977,"# generated using pymatgen data_TiTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08239480 _cell_length_b 3.08239480 _cell_length_c 6.17989024 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2W _chemical_formula_sum 'Ti1 Tc2 W1' _cell_volume 58.71611163 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Tc Tc1 1 0.00000000 0.00000000 0.75036104 1 Tc Tc2 1 0.00000000 0.00000000 0.24963881 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " TiZrIn2,agm001229371,0.2787369408825328,221.32159949050185,192.19898531865076,0.0427703448387996,"# generated using pymatgen data_ZrTiIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27997997 _cell_length_b 4.27997997 _cell_length_c 4.34216808 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiIn2 _chemical_formula_sum 'Zr1 Ti1 In2' _cell_volume 79.54082721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 In In2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.00000000 0.00000000 1 " NbRh7,agm002294442,0.3663930384732776,262.4342159587437,252.4837053653916,0.6246835224416227,"# generated using pymatgen data_NbRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39609644 _cell_length_b 5.39609644 _cell_length_c 5.39609644 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRh7 _chemical_formula_sum 'Nb1 Rh7' _cell_volume 111.10257153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " B2YRu3,agm003202168,0.7195105307677656,278.00980416873296,169.01963731195187,6.564975522053559,"# generated using pymatgen data_YB2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45000771 _cell_length_b 5.45000580 _cell_length_c 3.00320495 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YB2Ru3 _chemical_formula_sum 'Y1 B2 Ru3' _cell_volume 77.25198253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.33333351 0.66666701 0.00000000 1 B B2 1 0.66666672 0.33333345 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.49999964 1 Ru Ru4 1 0.00000012 0.50000023 0.49999964 1 Ru Ru5 1 0.50000012 0.50000023 0.49999964 1 " NiGa2,agm002168045,0.3757107664798286,212.6340684115824,178.24245658437667,0.5204089045512584,"# generated using pymatgen data_Ga2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96856425 _cell_length_b 3.96856425 _cell_length_c 3.96856425 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2Ni _chemical_formula_sum 'Ga2 Ni1' _cell_volume 44.19623235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 " Al3Ni2Lu,agm002195901,0.3624457579173464,254.00580259435569,202.23335223855176,0.4659669096080249,"# generated using pymatgen data_LuAl3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15276729 _cell_length_b 5.15276548 _cell_length_c 3.93779113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAl3Ni2 _chemical_formula_sum 'Lu1 Al3 Ni2' _cell_volume 90.54493551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.50000000 0.00000000 0.49999974 1 Al Al2 1 0.50000012 0.50000023 0.49999974 1 Al Al3 1 0.00000012 0.50000023 0.49999974 1 Ni Ni4 1 0.66666672 0.33333345 0.00000000 1 Ni Ni5 1 0.33333351 0.66666701 0.00000000 1 " ZrNbTa,agm001277510,1.575518890386155,150.03646311154478,120.758027533038,16.375636222843823,"# generated using pymatgen data_ZrTaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69453739 _cell_length_b 4.69453575 _cell_length_c 2.96839825 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaNb _chemical_formula_sum 'Zr1 Ta1 Nb1' _cell_volume 56.65499440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.02051497 1 Ta Ta1 1 0.66666672 0.33333345 0.62009856 1 Nb Nb2 1 0.33333351 0.66666701 0.35938600 1 " HRh,agm001192156,0.6787356412739516,384.5536390278753,237.304365111029,7.959287077962776,"# generated using pymatgen data_HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82254736 _cell_length_b 2.82254736 _cell_length_c 2.82254736 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HRh _chemical_formula_sum 'H1 Rh1' _cell_volume 15.90042435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 " Al5ScCo,agm002134281,0.1941305457843282,359.5174864856936,320.85913110003963,7.234761624911161e-05,"# generated using pymatgen data_ScAl5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08767380 _cell_length_b 4.08767380 _cell_length_c 6.62005720 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl5Co _chemical_formula_sum 'Sc1 Al5 Co1' _cell_volume 110.61504603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.30452524 1 Al Al2 1 0.00000000 0.50000000 0.69547470 1 Al Al3 1 0.50000000 0.00000000 0.30452524 1 Al Al4 1 0.50000000 0.00000000 0.69547470 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 " Rh7Sn,agm003299698,0.3569704713126848,241.12304638550185,230.93364934794232,0.4781228481711519,"# generated using pymatgen data_SnRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43286870 _cell_length_b 5.43286870 _cell_length_c 5.43286870 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnRh7 _chemical_formula_sum 'Sn1 Rh7' _cell_volume 113.38944530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 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 " BeCo2Mo,agm003191617,0.4314560787613382,281.1204897918169,229.9005926137816,1.4732280443343488,"# generated using pymatgen data_BeCo2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63453202 _cell_length_b 2.63453202 _cell_length_c 6.06236114 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2Mo _chemical_formula_sum 'Be1 Co2 Mo1' _cell_volume 42.07738728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Co Co1 1 0.00000000 0.00000000 0.70959539 1 Co Co2 1 0.00000000 0.00000000 0.29040452 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Rh2WPt,agm003184157,0.5599957784792993,215.95406210001516,199.7465871077419,3.7577407599663215,"# generated using pymatgen data_PtRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73103715 _cell_length_b 4.73103715 _cell_length_c 4.73103715 _cell_angle_alpha 70.01061858 _cell_angle_beta 47.86165817 _cell_angle_gamma 47.86165817 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh2W _chemical_formula_sum 'Pt1 Rh2 W1' _cell_volume 57.08643823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.25000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.25000000 -0.25000000 1 W W3 1 0.00000000 0.50000000 0.50000000 1 " Ru3Ir,agm003188716,0.6064587951896327,251.45137222372207,243.765098736834,5.905978717952505,"# generated using pymatgen data_IrRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63392557 _cell_length_b 4.63392557 _cell_length_c 4.63392557 _cell_angle_alpha 70.51430487 _cell_angle_beta 48.18053038 _cell_angle_gamma 48.18053038 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRu3 _chemical_formula_sum 'Ir1 Ru3' _cell_volume 54.14942832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.49999995 0.49999995 1 Ru Ru1 1 0.50000000 0.74999995 0.24999995 1 Ru Ru2 1 0.50000000 0.24999995 0.74999995 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " HRu2TaOs,agm001626846,0.7019947255375742,272.10849431667816,198.90050425359297,7.254154557249483,"# generated using pymatgen data_TaHOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87222353 _cell_length_b 3.87222353 _cell_length_c 3.98302721 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaHOsRu2 _chemical_formula_sum 'Ta1 H1 Os1 Ru2' _cell_volume 59.72196824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 0.50000000 0.50000000 0.49999990 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " MoTc3,subst43792,0.9824284626872604,210.69328642446396,191.1088866192853,13.702011698923036,"# generated using pymatgen data_Tc3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86313164 _cell_length_b 3.86313164 _cell_length_c 3.86313164 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Mo _chemical_formula_sum 'Tc3 Mo1' _cell_volume 57.65255036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Tc Tc1 1 0.50000000 0.00000000 0.50000000 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " Ni2WPt,agm003192826,0.3023816184483138,240.6532864084154,212.3924381047649,0.1119129771851331,"# generated using pymatgen data_Ni2PtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61927479 _cell_length_b 4.61927479 _cell_length_c 4.61927479 _cell_angle_alpha 67.78522702 _cell_angle_beta 46.44585533 _cell_angle_gamma 46.44585533 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2PtW _chemical_formula_sum 'Ni2 Pt1 W1' _cell_volume 50.88366768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 0.49999986 1 Ni Ni1 1 0.50000000 0.24999990 -0.25000010 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 0.74999990 0.24999990 1 " Mo2OsIr,agm003180901,0.7477231102154728,218.15494803155391,204.9600117786496,8.62082754513351,"# generated using pymatgen data_Mo2IrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73845184 _cell_length_b 2.73845184 _cell_length_c 7.78107538 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2IrOs _chemical_formula_sum 'Mo2 Ir1 Os1' _cell_volume 58.35120603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75183838 1 Mo Mo1 1 0.00000000 0.00000000 0.24816165 1 Ir Ir2 1 0.50000000 0.50000000 0.50000004 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " ScNiZrRu,agm001309938,0.322562054450845,214.5745528808672,190.7924363666609,0.1807469757952906,"# generated using pymatgen data_ZrScNiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49566190 _cell_length_b 4.49566190 _cell_length_c 4.49566190 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScNiRu _chemical_formula_sum 'Zr1 Sc1 Ni1 Ru1' _cell_volume 64.24893434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " MgSiRh2,agm002697418,0.1761798810125773,280.5023107059118,228.60244387881423,1.3837254147866874e-06,"# generated using pymatgen data_MgSiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20189540 _cell_length_b 4.20189540 _cell_length_c 4.20189540 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiRh2 _chemical_formula_sum 'Mg1 Si1 Rh2' _cell_volume 52.45908544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 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 " Rh2Os,agm003158307,0.4099440342693568,255.32779153060235,242.3189275303875,1.1840486518444535,"# generated using pymatgen data_OsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67681169 _cell_length_b 2.67681075 _cell_length_c 6.59680967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRh2 _chemical_formula_sum 'Os1 Rh2' _cell_volume 40.93549280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.33333351 0.66666701 0.67135019 1 Rh Rh2 1 0.66666672 0.33333345 0.32864961 1 " Be4ZrRh,agm003204399,1.1885899419176924,397.532437344103,259.4603041984616,25.274909268463407,"# generated using pymatgen data_ZrBe4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52248608 _cell_length_b 4.52248608 _cell_length_c 4.52248608 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe4Rh _chemical_formula_sum 'Zr1 Be4 Rh1' _cell_volume 65.40586891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.37544910 1.62455110 -0.37544910 1 Be Be2 1 -0.37544910 1.62455110 -0.87365290 1 Be Be3 1 -0.37544910 1.12634730 -0.37544910 1 Be Be4 1 -0.87365290 1.62455110 -0.37544910 1 Rh Rh5 1 -0.75000000 2.25000000 -0.75000000 1 " BRh3Lu,agm003194540,0.2114923505203702,288.9620319917749,203.725365866838,0.000468315572666,"# generated using pymatgen data_LuBRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12347475 _cell_length_b 4.12347475 _cell_length_c 4.12347475 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuBRh3 _chemical_formula_sum 'Lu1 B1 Rh3' _cell_volume 70.11162275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.00000000 0.50000000 1 " BeCu2,agm002138604,0.2840803309955959,379.7641376393144,267.80574781862674,0.0739440983120602,"# generated using pymatgen data_BeCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60939790 _cell_length_b 4.60939790 _cell_length_c 4.60939790 _cell_angle_alpha 48.75521528 _cell_angle_beta 33.93835955 _cell_angle_gamma 33.93835955 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCu2 _chemical_formula_sum 'Be1 Cu2' _cell_volume 30.39331470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.34722897 0.34722897 1 Cu Cu2 1 0.00000000 0.65277139 0.65277139 1 " NiZn,agm002168829,0.1535419110414359,237.06944223812272,199.7293321732154,2.4407893985582406e-10,"# generated using pymatgen data_ZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83598078 _cell_length_b 2.83598078 _cell_length_c 2.83598078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNi _chemical_formula_sum 'Zn1 Ni1' _cell_volume 22.80918937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.50000000 0.50000000 0.50000000 1 " Ti2Re,agm002244680,1.025600079097196,231.02696697391525,186.20652096800765,14.426887944403612,"# generated using pymatgen data_Ti2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22152770 _cell_length_b 5.22152770 _cell_length_c 5.22152770 _cell_angle_alpha 50.17001960 _cell_angle_beta 34.88959042 _cell_angle_gamma 34.88959042 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Re _chemical_formula_sum 'Ti2 Re1' _cell_volume 46.35027039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65294451 0.65294451 1 Ti Ti1 1 0.00000000 0.34705526 0.34705526 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " V3GaMo2,agm003427650,0.3346184583272278,297.1671779463194,260.81431365572394,0.3339123707833923,"# generated using pymatgen data_V3GaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09953855 _cell_length_b 3.09953855 _cell_length_c 8.71018685 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3GaMo2 _chemical_formula_sum 'V3 Ga1 Mo2' _cell_volume 83.67997774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66723890 1 V V2 1 0.00000000 0.00000000 0.33276121 1 Ga Ga3 1 0.50000000 0.50000000 0.50000007 1 Mo Mo4 1 0.50000000 0.50000000 0.82521977 1 Mo Mo5 1 0.50000000 0.50000000 0.17478033 1 " VCoOs2,agm001230012,0.5876154269262698,252.9208815829473,227.7541142105078,5.017808270776097,"# generated using pymatgen data_VCoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73020401 _cell_length_b 3.73020401 _cell_length_c 3.63104400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCoOs2 _chemical_formula_sum 'V1 Co1 Os2' _cell_volume 50.52387827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Co Co1 1 0.00000000 0.00000000 0.49999990 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 " V6CoRh,agm003260725,0.4251362448393578,324.9195585262174,304.4254925511096,1.8059169570587237,"# generated using pymatgen data_V6CoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65830040 _cell_length_b 4.65830040 _cell_length_c 4.65830040 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6CoRh _chemical_formula_sum 'V6 Co1 Rh1' _cell_volume 101.08401272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74559500 1 V V1 1 0.50000000 0.25440500 0.00000000 1 V V2 1 0.74559500 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.25440500 1 V V4 1 0.50000000 0.74559500 0.00000000 1 V V5 1 0.25440500 0.00000000 0.50000000 1 Co Co6 1 0.50000000 0.50000000 0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " NbMoW2,agm001146193,0.2247052401742123,265.9236553500349,242.31069378158892,0.0020617772987493,"# generated using pymatgen data_NbMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16950266 _cell_length_b 3.16950266 _cell_length_c 6.37135643 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoW2 _chemical_formula_sum 'Nb1 Mo1 W2' _cell_volume 64.00503525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.75509040 1 W W3 1 0.00000000 0.00000000 0.24490965 1 " CAlTi2,agm003263106,0.1748933056440504,506.8067651060818,418.8353624265845,1.81830273874295e-06,"# generated using pymatgen data_Ti2AlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03772271 _cell_length_b 3.03772165 _cell_length_c 13.63819939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlC _chemical_formula_sum 'Ti4 Al2 C2' _cell_volume 108.98926450 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.08336879 1 Ti Ti1 1 0.66666672 0.33333345 0.58336883 1 Ti Ti2 1 0.66666672 0.33333345 0.91663128 1 Ti Ti3 1 0.33333351 0.66666701 0.41663123 1 Al Al4 1 0.33333351 0.66666701 0.75000006 1 Al Al5 1 0.66666672 0.33333345 0.25000001 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000004 1 " B2Al,agm003157835,0.3947852008878351,721.5018841547269,581.2960806384777,2.2985204995704573,"# generated using pymatgen data_AlB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00076022 _cell_length_b 3.00075917 _cell_length_c 3.26625848 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlB2 _chemical_formula_sum 'Al1 B2' _cell_volume 25.47085746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.33333351 0.66666701 0.49999982 1 B B2 1 0.66666672 0.33333345 0.49999982 1 " Al3CaCu,agm002367067,0.2825097986364051,304.30244425597994,253.02912771086844,0.0656360506506007,"# generated using pymatgen data_CaAl3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22109328 _cell_length_b 6.22109328 _cell_length_c 6.22109328 _cell_angle_alpha 55.83143047 _cell_angle_beta 38.66476228 _cell_angle_gamma 38.66476228 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl3Cu _chemical_formula_sum 'Ca1 Al3 Cu1' _cell_volume 93.26429092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01583208 0.01583208 1 Al Al1 1 0.50000000 0.25331899 -0.24668101 1 Al Al2 1 0.00000000 0.41126665 0.41126665 1 Al Al3 1 -0.50000000 0.75331899 0.25331899 1 Cu Cu4 1 0.00000000 0.62962801 0.62962801 1 " TiVMo2,agm001099880,0.7694154792482929,257.1080287928945,214.9633261180888,9.690902486347664,"# generated using pymatgen data_TiVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35606403 _cell_length_b 4.35606403 _cell_length_c 4.35606403 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVMo2 _chemical_formula_sum 'Ti1 V1 Mo2' _cell_volume 58.44774587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.75000000 0.75000000 0.75000000 1 Mo Mo3 1 0.25000000 0.25000000 0.25000000 1 " Si3CaRh,agm002240836,0.5316352534685804,304.8437534353093,242.45077417478936,3.811917540477559,"# generated using pymatgen data_CaSi3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77617732 _cell_length_b 5.77617732 _cell_length_c 5.77617732 _cell_angle_alpha 60.44690560 _cell_angle_beta 41.70200168 _cell_angle_gamma 41.70200168 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi3Rh _chemical_formula_sum 'Ca1 Si3 Rh1' _cell_volume 84.38803737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58326648 0.58326648 1 Si Si1 1 0.50000000 0.34502973 -0.15497027 1 Si Si2 1 -0.50000000 0.84502977 0.34502977 1 Si Si3 1 0.00000000 0.99621396 0.99621396 1 Rh Rh4 1 0.00000000 0.23169235 0.23169235 1 " Ni6ZnSb,agm003771973,0.1542032339377128,243.01280485957795,218.65445748893623,3.842116344549631e-10,"# generated using pymatgen data_ZnNi6Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12309526 _cell_length_b 5.12309347 _cell_length_c 4.10890683 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNi6Sb _chemical_formula_sum 'Zn1 Ni6 Sb1' _cell_volume 93.39456115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.98556596 0.49278312 0.00000000 1 Ni Ni2 1 0.50721705 0.01443411 0.00000000 1 Ni Ni3 1 0.50721716 0.49278312 0.00000000 1 Ni Ni4 1 0.33635603 0.16817805 0.50000000 1 Ni Ni5 1 0.83182212 0.66364424 0.50000000 1 Ni Ni6 1 0.83182203 0.16817805 0.50000000 1 Sb Sb7 1 0.33333351 0.66666701 0.50000000 1 " Li5SiCd2,agm003479259,0.3272531935359928,275.52255924120175,163.2963548328399,0.1749062574556843,"# generated using pymatgen data_Li5Cd2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97382019 _cell_length_b 6.97382019 _cell_length_c 6.97382019 _cell_angle_alpha 54.36592247 _cell_angle_beta 37.69253180 _cell_angle_gamma 37.69253180 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Cd2Si _chemical_formula_sum 'Li5 Cd2 Si1' _cell_volume 125.93006244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 0.49999993 1 Li Li1 1 0.50000000 0.38562643 -0.11437357 1 Li Li2 1 -0.50000000 0.88562643 0.38562643 1 Li Li3 1 -0.50000000 0.61437350 0.11437350 1 Li Li4 1 0.50000000 0.11437350 -0.38562650 1 Cd Cd5 1 0.00000000 0.75767481 0.75767481 1 Cd Cd6 1 0.00000000 0.24232505 0.24232505 1 Si Si7 1 0.00000000 0.00000000 0.00000000 1 " RhOs3,agm002180771,0.4645284794928772,238.74147871536263,225.96335567965832,2.0523477443656644,"# generated using pymatgen data_Os3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43490129 _cell_length_b 5.43489939 _cell_length_c 4.30096348 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os3Rh _chemical_formula_sum 'Os6 Rh2' _cell_volume 110.02199252 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66550430 0.83275240 0.74999975 1 Os Os1 1 0.16724800 0.33449600 0.74999975 1 Os Os2 1 0.16724810 0.83275240 0.74999975 1 Os Os3 1 0.33449593 0.16724806 0.24999987 1 Os Os4 1 0.83275223 0.66550446 0.24999987 1 Os Os5 1 0.83275213 0.16724806 0.24999987 1 Rh Rh6 1 0.33333351 0.66666701 0.24999987 1 Rh Rh7 1 0.66666672 0.33333345 0.74999975 1 " H2V2Mo,agm002924547,0.3870287565203967,588.0464769282509,322.9235346510859,1.1362430764985598,"# generated using pymatgen data_V2MoH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19615581 _cell_length_b 5.19615581 _cell_length_c 5.19615581 _cell_angle_alpha 50.17092261 _cell_angle_beta 34.89019659 _cell_angle_gamma 34.89019659 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoH2 _chemical_formula_sum 'V2 Mo1 H2' _cell_volume 45.67925663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65642098 0.65642098 1 V V1 1 0.00000000 0.34357905 0.34357905 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 -0.50000000 0.75000000 0.25000000 1 H H4 1 0.50000000 0.25000000 -0.25000000 1 " GeNb6Pb,subst82182,1.358755293452752,180.48057127478407,141.0114326396106,16.190449025819948,"# generated using pymatgen data_Nb6GePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21088633 _cell_length_b 5.21088633 _cell_length_c 5.21088633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GePb _chemical_formula_sum 'Nb6 Ge1 Pb1' _cell_volume 141.49294918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74063299 1 Nb Nb1 1 0.50000000 0.25936701 0.00000000 1 Nb Nb2 1 0.74063299 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25936701 1 Nb Nb4 1 0.50000000 0.74063299 0.00000000 1 Nb Nb5 1 0.25936701 0.00000000 0.50000000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 Pb Pb7 1 0.00000000 0.00000000 0.00000000 1 " HScY2La,agm001640029,0.5631095885375496,183.10043284393836,142.77306100669563,2.746419174564495,"# generated using pymatgen data_LaY2ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90032330 _cell_length_b 4.90032330 _cell_length_c 4.97671444 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2ScH _chemical_formula_sum 'La1 Y2 Sc1 H1' _cell_volume 119.50668200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.50000000 0.50000000 0.50000020 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " V2MoRu,agm001229794,0.3146071837308068,315.2252159700016,294.511887268432,0.2243306182389079,"# generated using pymatgen data_V2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24809387 _cell_length_b 4.24809387 _cell_length_c 2.99781187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoRu _chemical_formula_sum 'V2 Mo1 Ru1' _cell_volume 54.09941692 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000000 0.49999972 1 Ru Ru3 1 0.00000000 0.00000000 0.49999972 1 " ZrNb2Ta,agm001146456,1.6774024791200055,155.7639318011789,129.92276100650352,18.72205084609356,"# generated using pymatgen data_ZrTaNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31659910 _cell_length_b 3.31659910 _cell_length_c 6.77809379 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaNb2 _chemical_formula_sum 'Zr1 Ta1 Nb2' _cell_volume 74.55787674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Nb Nb2 1 0.00000000 0.00000000 0.76978825 1 Nb Nb3 1 0.00000000 0.00000000 0.23021185 1 " BeVOs2,agm001149458,0.5273901813804119,275.81354818563455,220.91141124508985,3.372166672775148,"# generated using pymatgen data_BeVOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91994692 _cell_length_b 2.91994692 _cell_length_c 5.68538484 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVOs2 _chemical_formula_sum 'Be1 V1 Os2' _cell_volume 48.47410289 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.49999995 1 Os Os2 1 0.00000000 0.00000000 0.76364632 1 Os Os3 1 0.00000000 0.00000000 0.23635363 1 " N2ScHf,agm002290850,0.4062974326135048,550.7676860080727,433.314366997368,2.019702996304392,"# generated using pymatgen data_HfScN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49470818 _cell_length_b 5.49470864 _cell_length_c 5.49470818 _cell_angle_alpha 33.48903885 _cell_angle_beta 33.48906609 _cell_angle_gamma 33.48903885 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScN2 _chemical_formula_sum 'Hf1 Sc1 N2' _cell_volume 44.98381199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000036 0.49999886 0.50000036 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 0.24879320 0.24879245 0.24879320 1 N N3 1 0.75120752 0.75120526 0.75120752 1 " FeMoTa2,agm002675546,0.1856177519262259,274.1562547440317,245.8546855462255,1.2236197977821958e-05,"# generated using pymatgen data_Ta2FeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39514090 _cell_length_b 4.39514090 _cell_length_c 4.39514090 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2FeMo _chemical_formula_sum 'Ta2 Fe1 Mo1' _cell_volume 60.03484695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75000000 0.75000000 0.75000000 1 Ta Ta1 1 0.25000000 0.25000000 0.25000000 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " P2YHf,agm003615754,0.3334575831181764,288.6938556086066,209.58439656697428,0.2613207982868337,"# generated using pymatgen data_YHfP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63283116 _cell_length_b 6.63283220 _cell_length_c 6.63283116 _cell_angle_alpha 33.12061189 _cell_angle_beta 33.12056534 _cell_angle_gamma 33.12061189 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfP2 _chemical_formula_sum 'Y1 Hf1 P2' _cell_volume 77.54539964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 0.49999996 0.49999996 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.25598381 0.25598381 0.25598381 1 P P3 1 0.74401608 0.74401608 0.74401608 1 " CGaMo2,agm003260451,0.6709016068056239,389.2070810418292,265.4929271300116,8.62839349229075,"# generated using pymatgen data_GaMo2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02580723 _cell_length_b 3.02580617 _cell_length_c 13.13594601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMo2C _chemical_formula_sum 'Ga2 Mo4 C2' _cell_volume 104.15360267 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.74999994 1 Ga Ga1 1 0.66666672 0.33333345 0.24999999 1 Mo Mo2 1 0.33333351 0.66666701 0.41083260 1 Mo Mo3 1 0.66666672 0.33333345 0.58916731 1 Mo Mo4 1 0.66666672 0.33333345 0.91083255 1 Mo Mo5 1 0.33333351 0.66666701 0.08916735 1 C C6 1 0.00000000 0.00000000 0.49999995 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " HPYRh,agm005203285,0.4923402902134133,476.0847676355276,286.677123938307,3.356471068516718,"# generated using pymatgen data_YPHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86896909 _cell_length_b 3.86896909 _cell_length_c 7.22673516 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPHRh _chemical_formula_sum 'Y2 P2 H2 Rh2' _cell_volume 108.17643367 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65938606 1 Y Y1 1 0.00000000 0.50000000 0.34061394 1 P P2 1 0.00000000 0.50000000 0.80714278 1 P P3 1 0.50000000 0.00000000 0.19285716 1 H H4 1 0.00000000 0.00000000 0.50000000 1 H H5 1 0.50000000 0.50000000 0.50000000 1 Rh Rh6 1 0.50000000 0.50000000 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " VNb2Re,agm001100404,0.319455492224989,281.1449818037515,248.08305056659464,0.2162970272702003,"# generated using pymatgen data_Nb2VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45025532 _cell_length_b 4.45025532 _cell_length_c 4.45025532 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VRe _chemical_formula_sum 'Nb2 V1 Re1' _cell_volume 62.32177110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.75000000 0.75000000 0.75000000 1 Nb Nb1 1 0.25000000 0.25000000 0.25000000 1 V V2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " Sc2Ru3Hf,agm003436233,0.2508738258400403,247.4606738469391,218.7738276877029,0.0122709196396588,"# generated using pymatgen data_HfSc2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18474878 _cell_length_b 3.18474878 _cell_length_c 9.52396257 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSc2Ru3 _chemical_formula_sum 'Hf1 Sc2 Ru3' _cell_volume 96.59797887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Sc Sc1 1 0.50000000 0.50000000 0.83637630 1 Sc Sc2 1 0.50000000 0.50000000 0.16362383 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.66428831 1 Ru Ru5 1 0.00000000 0.00000000 0.33571183 1 " Si3FeLa,agm002186773,0.2957002751179785,336.28281627639865,290.4946252792433,0.1226373343644227,"# generated using pymatgen data_LaFeSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65599516 _cell_length_b 5.65599516 _cell_length_c 5.65599516 _cell_angle_alpha 62.22899480 _cell_angle_beta 42.86408393 _cell_angle_gamma 42.86408393 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaFeSi3 _chemical_formula_sum 'La1 Fe1 Si3' _cell_volume 82.72960441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99862157 0.99862157 1 Fe Fe1 1 0.00000000 0.65680017 0.65680017 1 Si Si2 1 0.50000000 0.25420183 -0.24579817 1 Si Si3 1 -0.50000000 0.75420183 0.25420183 1 Si Si4 1 0.00000000 0.42592026 0.42592026 1 " ScZnRhPt,agm001300060,0.1710236109926473,214.85693640173017,170.88650562320566,2.520517887583479e-07,"# generated using pymatgen data_ScZnPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38532416 _cell_length_b 4.38532416 _cell_length_c 4.38532416 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnPtRh _chemical_formula_sum 'Sc1 Zn1 Pt1 Rh1' _cell_volume 59.63347346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 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 " V6CoRu,agm003763929,0.4308637549050228,321.2637750839569,301.3187584263041,1.9139144017060523,"# generated using pymatgen data_V6CoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65815011 _cell_length_b 4.65815011 _cell_length_c 4.65815011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6CoRu _chemical_formula_sum 'V6 Co1 Ru1' _cell_volume 101.07422950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24688310 0.50000000 0.00000000 1 V V1 1 0.50000000 0.00000000 0.75311690 1 V V2 1 0.00000000 0.75311690 0.50000000 1 V V3 1 0.50000000 0.00000000 0.24688310 1 V V4 1 0.75311690 0.50000000 0.00000000 1 V V5 1 0.00000000 0.24688310 0.50000000 1 Co Co6 1 0.00000000 0.00000000 0.00000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " BeNb2,agm002138682,0.6269575093019883,283.6751528312036,212.71325685676547,5.723304876136067,"# generated using pymatgen data_BeNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88901101 _cell_length_b 4.88901101 _cell_length_c 4.88901101 _cell_angle_alpha 121.69310425 _cell_angle_beta 76.27185436 _cell_angle_gamma 76.27185436 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNb2 _chemical_formula_sum 'Be2 Nb4' _cell_volume 86.83623202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.25000000 0.25000000 1 Be Be1 1 0.00000000 0.75000000 0.75000000 1 Nb Nb2 1 -0.17924560 0.83962280 0.33962280 1 Nb Nb3 1 0.50000000 0.33962280 0.16037720 1 Nb Nb4 1 -0.50000000 0.66037720 -0.16037720 1 Nb Nb5 1 0.17924560 0.16037720 -0.33962280 1 " Rh5Os,agm003298760,0.3819976694223246,260.1408008981013,246.68140161890625,0.7983980918917559,"# generated using pymatgen data_OsRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67237136 _cell_length_b 2.67237136 _cell_length_c 11.41760242 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRh5 _chemical_formula_sum 'Os1 Rh5' _cell_volume 81.53959196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999998 1 Rh Rh1 1 0.00000000 0.00000000 0.66367340 1 Rh Rh2 1 0.50000000 0.50000000 0.83540557 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.16459436 1 Rh Rh5 1 0.00000000 0.00000000 0.33632656 1 " TiVMoRe,agm001294540,0.3571735363113695,301.63528845625905,263.6877178117052,0.5486612462524919,"# generated using pymatgen data_TiVReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34253426 _cell_length_b 4.34253426 _cell_length_c 4.34253426 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVReMo _chemical_formula_sum 'Ti1 V1 Re1 Mo1' _cell_volume 57.90482605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 -0.25000000 0.75000000 -0.25000000 1 " MgRu2Ta,agm003186611,0.2671784866715939,235.6535150433988,205.7838641560473,0.0273972765434842,"# generated using pymatgen data_MgTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11431741 _cell_length_b 3.11431741 _cell_length_c 6.24197967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaRu2 _chemical_formula_sum 'Mg1 Ta1 Ru2' _cell_volume 60.54079190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76007035 1 Ru Ru3 1 0.00000000 0.00000000 0.23992990 1 " VTcW2,agm001230493,0.3411001993947696,284.0477809514363,254.0497167773471,0.3774806283697838,"# generated using pymatgen data_VTcW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35162051 _cell_length_b 4.35162051 _cell_length_c 3.07674365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcW2 _chemical_formula_sum 'V1 Tc1 W2' _cell_volume 58.26306714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Tc Tc1 1 0.00000000 0.00000000 0.49999986 1 W W2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.50000000 0.00000000 1 " HLi2PdHg,agm001613962,0.4057151334086611,648.2431940620901,243.48508006233703,1.1272748830182855,"# generated using pymatgen data_Li2HgHPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12634607 _cell_length_b 4.12634607 _cell_length_c 3.63144450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HgHPd _chemical_formula_sum 'Li2 Hg1 H1 Pd1' _cell_volume 61.83163177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.50000000 0.00000000 1 Hg Hg2 1 0.50000000 0.50000000 0.49999977 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pd Pd4 1 0.00000000 0.00000000 0.49999977 1 " Be2RhAu,agm003186254,0.2437162593893763,392.4562260177342,228.15677578166796,0.0082142081570675,"# generated using pymatgen data_Be2RhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86089180 _cell_length_b 2.86089180 _cell_length_c 5.56302127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2RhAu _chemical_formula_sum 'Be2 Rh1 Au1' _cell_volume 45.53167071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78308619 1 Be Be1 1 0.00000000 0.00000000 0.21691381 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " LiZnGeRh,agm002284038,1.0408459708421145,147.62830296416806,96.3169015465646,7.7038084848133135,"# generated using pymatgen data_LiZnGeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21838012 _cell_length_b 4.21838012 _cell_length_c 4.21838012 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnGeRh _chemical_formula_sum 'Li1 Zn1 Ge1 Rh1' _cell_volume 53.07892710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 1.00000000 0.00000000 1.00000000 1 " LiAlCa2,agm002691981,0.2892439837722495,229.7977764261709,195.01249814446751,0.0654384609977791,"# generated using pymatgen data_LiCa2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32111991 _cell_length_b 5.32111991 _cell_length_c 5.32111991 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2Al _chemical_formula_sum 'Li1 Ca2 Al1' _cell_volume 106.53544882 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 -0.25000000 0.75000000 -0.25000000 1 Ca Ca2 1 -0.75000000 2.25000000 -0.75000000 1 Al Al3 1 -0.50000000 1.50000000 -0.50000000 1 " HCr2MoOs,subst515555,1.0220518171681074,255.5923503707673,185.78626387420297,14.384483103106103,"# generated using pymatgen data_Cr2MoHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76201114 _cell_length_b 3.76201114 _cell_length_c 3.83657453 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2MoHOs _chemical_formula_sum 'Cr2 Mo1 Os1 H1' _cell_volume 54.29799501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " CTi2Pd,agm005103691,0.5621343401000852,362.304832080884,208.7670197022508,4.002990676909151,"# generated using pymatgen data_Ti2PdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80433372 _cell_length_b 6.80433439 _cell_length_c 6.80433372 _cell_angle_alpha 25.46850047 _cell_angle_beta 25.46846244 _cell_angle_gamma 25.46850047 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PdC _chemical_formula_sum 'Ti2 Pd1 C1' _cell_volume 51.27922101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94083469 0.94083469 0.94083469 1 Ti Ti1 1 0.72638706 0.72638706 0.72638706 1 Pd Pd2 1 0.49981077 0.49981077 0.49981077 1 C C3 1 0.33295390 0.33295390 0.33295390 1 " MgNi4In,agm002160916,0.2490727680534347,236.64522680498385,201.31117190525805,0.0101412981460562,"# generated using pymatgen data_MgInNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79759535 _cell_length_b 4.79759535 _cell_length_c 4.79759535 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgInNi4 _chemical_formula_sum 'Mg1 In1 Ni4' _cell_volume 78.08288418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 -0.62502130 1.37497890 -0.62502130 1 Ni Ni3 1 -0.62502130 1.87506390 -0.62502130 1 Ni Ni4 1 -0.62502130 1.37497890 -0.12493630 1 Ni Ni5 1 -0.12493630 1.37497890 -0.62502130 1 " Nb6TcOs,agm003768548,0.5435032414812045,236.88900005641284,214.3267614156652,3.638631056048827,"# generated using pymatgen data_Nb6TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11991861 _cell_length_b 5.11991861 _cell_length_c 5.11991861 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6TcOs _chemical_formula_sum 'Nb6 Tc1 Os1' _cell_volume 134.21132734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24937620 1 Nb Nb1 1 0.75062380 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24937620 0.00000000 1 Nb Nb3 1 0.24937620 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75062380 1 Nb Nb5 1 0.50000000 0.75062380 0.00000000 1 Tc Tc6 1 0.50000000 0.50000000 0.50000000 1 Os Os7 1 0.00000000 0.00000000 0.00000000 1 " Ti2CuHf,agm001115460,0.4544381420800007,220.41568556334968,170.20922168153808,1.4028727667427965,"# generated using pymatgen data_HfTi2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98307988 _cell_length_b 2.98307988 _cell_length_c 7.40848782 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Cu _chemical_formula_sum 'Hf1 Ti2 Cu1' _cell_volume 65.92639615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.77952404 1 Ti Ti2 1 0.00000000 0.00000000 0.22047604 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " Be4CuPd,agm001171076,0.2863449996817289,559.4982586279174,404.2681328319168,0.1217892005162168,"# generated using pymatgen data_Be4CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28067103 _cell_length_b 4.28067103 _cell_length_c 4.28067103 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4CuPd _chemical_formula_sum 'Be4 Cu1 Pd1' _cell_volume 55.46519747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87563800 1.62521280 -0.37478740 1 Be Be1 1 -0.37478740 1.12436220 -0.37478740 1 Be Be2 1 -0.37478740 1.62521280 -0.87563800 1 Be Be3 1 -0.37478740 1.62521280 -0.37478740 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Pd Pd5 1 -0.75000000 2.25000000 -0.75000000 1 " Ti2TcPt,agm001115053,0.5200818611548346,212.76933209862173,138.5902041163585,2.0123766144285846,"# generated using pymatgen data_Ti2TcPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12803527 _cell_length_b 3.12803527 _cell_length_c 6.06387154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcPt _chemical_formula_sum 'Ti2 Tc1 Pt1' _cell_volume 59.33258577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76143042 1 Ti Ti1 1 0.00000000 0.00000000 0.23856943 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.49999995 1 " Sc2RuRh,agm003187129,0.1720389428977019,286.7569765181381,240.1782388643688,4.760636418965894e-07,"# generated using pymatgen data_Sc2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17909082 _cell_length_b 3.17909082 _cell_length_c 6.32893082 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2RuRh _chemical_formula_sum 'Sc2 Ru1 Rh1' _cell_volume 63.96408887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74400655 1 Sc Sc1 1 0.00000000 0.00000000 0.25599330 1 Ru Ru2 1 0.50000000 0.50000000 0.49999995 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Mo4Re2,subst2113595,1.143194949543135,211.80818168118873,188.10593338873983,17.029086445975164,"# generated using pymatgen data_ReMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11565130 _cell_length_b 4.40593379 _cell_length_c 6.79016330 _cell_angle_alpha 90.00002741 _cell_angle_beta 103.22918135 _cell_angle_gamma 90.00000055 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2 _chemical_formula_sum 'Re2 Mo4' _cell_volume 90.73738239 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91725857 0.75000235 0.83449392 1 Re Re1 1 0.08274143 0.24999765 0.16550608 1 Mo Mo2 1 0.24930615 0.75000072 0.49832416 1 Mo Mo3 1 0.58340941 0.74999725 0.16682743 1 Mo Mo4 1 0.41659059 0.25000275 0.83317257 1 Mo Mo5 1 0.75069385 0.24999928 0.50167584 1 " LiSc2Tc,agm003192700,0.5458359296090054,219.22906864782664,166.8106481839792,2.8841224148269458,"# generated using pymatgen data_LiSc2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24218832 _cell_length_b 3.24218832 _cell_length_c 7.43043098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Tc _chemical_formula_sum 'Li1 Sc2 Tc1' _cell_volume 78.10709374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.29962916 1 Sc Sc2 1 0.00000000 0.00000000 0.70037071 1 Tc Tc3 1 0.50000000 0.50000000 0.49999991 1 " SiS3Sc4,agm002188163,0.2779821965695743,332.2441026325025,291.6724537095881,0.0628941945468841,"# generated using pymatgen data_Sc4SiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39619108 _cell_length_b 6.39619108 _cell_length_c 6.39619108 _cell_angle_alpha 70.27273122 _cell_angle_beta 48.02766941 _cell_angle_gamma 48.02766941 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4SiS3 _chemical_formula_sum 'Sc4 Si1 S3' _cell_volume 141.76228826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75141796 0.75141796 1 Sc Sc1 1 0.00000000 0.24858239 0.24858239 1 Sc Sc2 1 -0.50000000 0.50000000 0.00000000 1 Sc Sc3 1 0.50000000 0.00000000 -0.50000000 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 S S5 1 0.00000000 0.50000020 0.50000020 1 S S6 1 -0.50000000 0.75000010 0.25000010 1 S S7 1 0.50000000 0.25000010 -0.24999990 1 " Cr2Zr,agm003200963,0.2997742186518485,298.63743202118343,268.20041394255816,0.1298228588996624,"# generated using pymatgen data_ZrCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98561759 _cell_length_b 4.98561759 _cell_length_c 4.98561759 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCr2 _chemical_formula_sum 'Zr2 Cr4' _cell_volume 87.62779734 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 -0.62500000 1.37500000 -0.62500000 1 Cr Cr3 1 -0.62500000 1.87500000 -0.62500000 1 Cr Cr4 1 -0.12500000 1.37500000 -0.62500000 1 Cr Cr5 1 -0.62500000 1.37500000 -0.12500000 1 " GaRhTa,agm001267657,0.4725016705345847,188.9604827920677,168.31398650743014,1.6499752406758883,"# generated using pymatgen data_TaGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29724173 _cell_length_b 4.29724023 _cell_length_c 2.81047344 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaRh _chemical_formula_sum 'Ta1 Ga1 Rh1' _cell_volume 44.94583817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999969 1 Ga Ga1 1 0.66666672 0.33333345 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " LiP2CaCo2,agm002342704,0.2573983616736476,352.29557426203314,302.4890328833828,0.0245245974968108,"# generated using pymatgen data_LiCa(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81127237 _cell_length_b 3.81127104 _cell_length_c 6.47327461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa(CoP)2 _chemical_formula_sum 'Li1 Ca1 Co2 P2' _cell_volume 81.43187474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.33333351 0.66666701 0.63117174 1 Co Co3 1 0.66666672 0.33333345 0.36882838 1 P P4 1 0.33333351 0.66666701 0.29229718 1 P P5 1 0.66666672 0.33333345 0.70770294 1 " LiMg3,agm002094142,0.2541095403057861,286.11615788733417,234.52538097309235,0.0158601025885658,"# generated using pymatgen data_LiMg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35068129 _cell_length_b 3.35068129 _cell_length_c 7.48505678 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg3 _chemical_formula_sum 'Li1 Mg3' _cell_volume 84.03521979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.23072921 1 Mg Mg2 1 0.00000000 0.00000000 0.76927102 1 Mg Mg3 1 0.50000000 0.50000000 0.50000009 1 " Os2W6,subst49974,1.1506702720614184,163.79353484033933,140.26167957620484,12.856445987548875,"# generated using pymatgen data_OsW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96675507 _cell_length_b 4.96675507 _cell_length_c 4.96675507 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsW3 _chemical_formula_sum 'Os2 W6' _cell_volume 122.52317157 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 1.00000000 1.00000000 1 W W2 1 0.50000000 0.25000000 1.00000000 1 W W3 1 0.50000000 0.75000000 0.00000000 1 W W4 1 0.25000000 0.00000000 0.50000000 1 W W5 1 0.75000000 1.00000000 0.50000000 1 W W6 1 0.00000000 0.50000000 0.25000000 1 W W7 1 1.00000000 0.50000000 0.75000000 1 " HNNi6Zn2,agm004930211,0.2579982931785357,361.44667526707485,221.64723367976407,0.0185759277238738,"# generated using pymatgen data_Zn2Ni6HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14951390 _cell_length_b 5.14951390 _cell_length_c 5.14951390 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2Ni6HN _chemical_formula_sum 'Zn2 Ni6 H1 N1' _cell_volume 96.55698732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.25000000 0.25000000 0.25000000 1 Zn Zn1 1 0.75000000 0.75000000 0.75000000 1 Ni Ni2 1 0.75267890 0.24732110 0.24732110 1 Ni Ni3 1 0.24732120 0.24732120 0.75267880 1 Ni Ni4 1 0.24732110 0.75267890 0.75267890 1 Ni Ni5 1 0.75267880 0.24732120 0.75267880 1 Ni Ni6 1 0.75267890 0.75267890 0.24732110 1 Ni Ni7 1 0.24732110 0.75267890 0.24732110 1 H H8 1 0.00000000 0.00000000 0.00000000 1 N N9 1 0.50000000 0.50000000 0.50000000 1 " Os4Ru2Ti2V4,subst681625,0.6925855839572456,256.48635152845134,222.75901397338237,7.818724279294479,"# generated using pymatgen data_TiV2Os2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00182753 _cell_length_b 4.23055738 _cell_length_c 12.86477120 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Os2Ru _chemical_formula_sum 'Ti2 V4 Os4 Ru2' _cell_volume 163.37492186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.24999264 0.25000000 1 Ti Ti1 1 1.00000000 0.75000836 0.75000000 1 V V2 1 0.00000000 0.24996705 0.58005309 1 V V3 1 1.00000000 0.75003295 0.41994691 1 V V4 1 0.00000000 0.24996905 0.91994791 1 V V5 1 1.00000000 0.75003095 0.08005209 1 Os Os6 1 0.50000000 0.74998018 0.58352095 1 Os Os7 1 0.50000000 0.25002082 0.41647905 1 Os Os8 1 0.50000000 0.74998318 0.91647805 1 Os Os9 1 0.50000000 0.25001582 0.08352195 1 Ru Ru10 1 0.50000000 0.75000203 0.24999900 1 Ru Ru11 1 0.50000000 0.24999897 0.75000100 1 " Al2NiRu,agm002633080,0.1445205418797651,319.3447412613693,261.5725785384817,6.350117991093612e-13,"# generated using pymatgen data_Al2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13053724 _cell_length_b 4.13053724 _cell_length_c 4.13053724 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2NiRu _chemical_formula_sum 'Al2 Ni1 Ru1' _cell_volume 49.83157673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " Rh3Re,agm003165635,0.3721943120059762,257.7514662476742,240.7894678713909,0.6609409838776199,"# generated using pymatgen data_ReRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71068855 _cell_length_b 2.71068761 _cell_length_c 8.67446089 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReRh3 _chemical_formula_sum 'Re1 Rh3' _cell_volume 55.19912152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.33333351 0.66666701 0.24332746 1 Rh Rh3 1 0.33333351 0.66666701 0.75667251 1 " Cu4PdTa,agm001174015,0.4060859136176064,190.5247213314888,167.0706164799001,0.775604530885086,"# generated using pymatgen data_TaCu4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74732924 _cell_length_b 4.74732924 _cell_length_c 4.74732924 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCu4Pd _chemical_formula_sum 'Ta1 Cu4 Pd1' _cell_volume 75.65420251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.87547640 1.62515880 -0.37484120 1 Cu Cu2 1 -0.37484120 1.12452360 -0.37484120 1 Cu Cu3 1 -0.37484120 1.62515880 -0.87547640 1 Cu Cu4 1 -0.37484120 1.62515880 -0.37484120 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " Ti2TaHg,agm001116248,0.6636009163152529,211.49810150074552,163.28471434802282,5.143681432386932,"# generated using pymatgen data_TaTi2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28263175 _cell_length_b 3.28263175 _cell_length_c 6.45241975 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Hg _chemical_formula_sum 'Ta1 Ti2 Hg1' _cell_volume 69.52915354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.76797002 1 Ti Ti2 1 0.00000000 0.00000000 0.23202973 1 Hg Hg3 1 0.50000000 0.50000000 0.49999990 1 " Be3CuRh2,agm003437236,0.2667122936021498,424.5577801188901,299.0885680667476,0.0389730660381308,"# generated using pymatgen data_Be3CuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77563712 _cell_length_b 2.77563712 _cell_length_c 7.98529704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3CuRh2 _chemical_formula_sum 'Be3 Cu1 Rh2' _cell_volume 61.52001732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.00000000 0.00000000 0.67379896 1 Be Be2 1 0.00000000 0.00000000 0.32620114 1 Cu Cu3 1 0.50000000 0.50000000 0.50000007 1 Rh Rh4 1 0.50000000 0.50000000 0.82591570 1 Rh Rh5 1 0.50000000 0.50000000 0.17408444 1 " OZrHf3,agm002563563,0.4036036820072971,204.8123376316183,159.3295976394799,0.715515477809294,"# generated using pymatgen data_Hf3ZrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46159306 _cell_length_b 4.46159306 _cell_length_c 4.46159306 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3ZrO _chemical_formula_sum 'Hf3 Zr1 O1' _cell_volume 88.81163539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " MgRh2Re,agm003182820,0.3627828137849774,215.43547637400016,187.7712019885925,0.4350666075181211,"# generated using pymatgen data_MgReRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79415250 _cell_length_b 2.79415250 _cell_length_c 7.36635556 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgReRh2 _chemical_formula_sum 'Mg1 Re1 Rh2' _cell_volume 57.51126077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.49999996 1 Rh Rh2 1 0.00000000 0.00000000 0.73845605 1 Rh Rh3 1 0.00000000 0.00000000 0.26154391 1 " RuRhPt2,agm003165864,0.3883735625447662,227.78225241990788,209.9958476279511,0.7522989637431268,"# generated using pymatgen data_RuPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70754736 _cell_length_b 2.70754736 _cell_length_c 7.74200694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPt2Rh _chemical_formula_sum 'Ru1 Pt2 Rh1' _cell_volume 56.75520277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 Pt Pt1 1 0.00000000 0.00000000 0.74526640 1 Pt Pt2 1 0.00000000 0.00000000 0.25473350 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " LiZn5,agm003202075,0.3064283259822075,254.6143274007861,198.66832653291576,0.1189576826074688,"# generated using pymatgen data_LiZn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66501619 _cell_length_b 4.66501455 _cell_length_c 4.29219276 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn5 _chemical_formula_sum 'Li1 Zn5' _cell_volume 80.89393400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.66932760 0.00000000 0.00000000 1 Zn Zn2 1 0.33067248 0.33067256 0.00000000 1 Zn Zn3 1 0.00000015 0.66932791 0.00000000 1 Zn Zn4 1 0.66666672 0.33333345 0.50000011 1 Zn Zn5 1 0.33333351 0.66666701 0.50000011 1 " AlTi2Re,agm002632461,0.2856139718018254,291.73835440562306,249.2000053510492,0.0729555010699954,"# generated using pymatgen data_Ti2AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40350767 _cell_length_b 4.40350767 _cell_length_c 4.40350767 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlRe _chemical_formula_sum 'Ti2 Al1 Re1' _cell_volume 60.37835449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 " BCr,agm003263482,0.2765145246438008,546.7055304890436,470.1416973078626,0.095302431631769,"# generated using pymatgen data_CrB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.04038663 _cell_length_b 8.04038663 _cell_length_c 8.04038663 _cell_angle_alpha 29.47421879 _cell_angle_beta 20.72518105 _cell_angle_gamma 20.72518105 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrB _chemical_formula_sum 'Cr4 B4' _cell_volume 65.06006123 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.80270929 0.80270929 1 Cr Cr1 1 -0.50000000 0.55270925 0.05270925 1 Cr Cr2 1 -0.50000000 0.94729079 0.44729079 1 Cr Cr3 1 0.00000000 0.19729077 0.19729077 1 B B4 1 0.00000000 0.65786306 0.65786306 1 B B5 1 0.50000000 0.40786306 -0.09213694 1 B B6 1 0.50000000 0.09213698 -0.40786302 1 B B7 1 0.00000000 0.34213700 0.34213700 1 " Nb2WOs,agm002713275,0.2624840127763435,257.3330684622176,240.18912220598892,0.0253889595777452,"# generated using pymatgen data_Nb2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49560091 _cell_length_b 4.49560091 _cell_length_c 4.49560091 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2OsW _chemical_formula_sum 'Nb2 Os1 W1' _cell_volume 64.24631940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " ScNbTc2,agm001145017,0.4166025075668638,254.88207764625196,236.3112775147799,1.2604215355659838,"# generated using pymatgen data_ScNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16543699 _cell_length_b 3.16543699 _cell_length_c 6.41540380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbTc2 _chemical_formula_sum 'Sc1 Nb1 Tc2' _cell_volume 64.28229045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.76356483 1 Tc Tc3 1 0.00000000 0.00000000 0.23643502 1 " Mg2PdPt,agm002698164,0.1849014466113583,206.7476918523926,112.8416642529105,4.875088011597356e-06,"# generated using pymatgen data_Mg2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43191578 _cell_length_b 4.43191578 _cell_length_c 4.43191578 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PdPt _chemical_formula_sum 'Mg2 Pd1 Pt1' _cell_volume 61.55445607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.75000000 0.75000000 0.75000000 1 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Pd Pd2 1 0.50000000 0.50000000 0.50000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " HCuZnRh2,agm001620298,0.431036745448079,358.5935090847255,202.7175164878862,1.2953179740164338,"# generated using pymatgen data_ZnCuHRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89960633 _cell_length_b 3.89960633 _cell_length_c 3.57787711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCuHRh2 _chemical_formula_sum 'Zn1 Cu1 H1 Rh2' _cell_volume 54.40852521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.50000000 0.50000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " VRhTa2,agm001146502,0.591596571247601,222.08497223699644,175.13132697057057,3.9530107831963104,"# generated using pymatgen data_Ta2VRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13390014 _cell_length_b 3.13390014 _cell_length_c 6.26001881 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VRh _chemical_formula_sum 'Ta2 V1 Rh1' _cell_volume 61.48171120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75863840 1 Ta Ta1 1 0.00000000 0.00000000 0.24136165 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " Hf4Os2Re6,subst193719,0.7835361550788047,176.628359439027,156.45496606748355,7.322136668020954,"# generated using pymatgen data_Hf2Re3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17165544 _cell_length_b 5.17165069 _cell_length_c 8.67053742 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99996549 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Re3Os _chemical_formula_sum 'Hf4 Re6 Os2' _cell_volume 200.83322674 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333261 0.66666631 0.43665172 1 Hf Hf1 1 0.66666739 0.33333369 0.93665272 1 Hf Hf2 1 0.66666739 0.33333369 0.56334728 1 Hf Hf3 1 0.33333261 0.66666631 0.06334828 1 Re Re4 1 0.65655875 0.82827938 0.75000000 1 Re Re5 1 0.34344125 0.17172062 0.25000000 1 Re Re6 1 0.82827864 0.17172035 0.25000000 1 Re Re7 1 0.17172137 0.34344172 0.75000000 1 Re Re8 1 0.17172136 0.82827965 0.75000000 1 Re Re9 1 0.82827863 0.65655827 0.25000000 1 Os Os10 1 0.00000000 0.00000000 0.50000000 1 Os Os11 1 0.00000100 0.00000000 0.00000000 1 " TiPd,agm002191285,0.5221898766569386,231.70410297638605,199.48168406476097,2.9312768789039665,"# generated using pymatgen data_TiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78229152 _cell_length_b 2.78229152 _cell_length_c 3.85296738 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPd _chemical_formula_sum 'Ti1 Pd1' _cell_volume 29.82638345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 " HCrMoRu2,subst528107,0.9124021748902432,278.4328060410767,207.41050056456731,13.215557361069214,"# generated using pymatgen data_CrMoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80463477 _cell_length_b 3.80463477 _cell_length_c 3.86950575 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMoHRu2 _chemical_formula_sum 'Cr1 Mo1 Ru2 H1' _cell_volume 56.01204655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Cr Cr4 1 0.50000000 0.50000000 0.50000000 1 " TiTcRhHf,agm001294753,0.1449137099217872,274.1918556370561,249.3861254438022,8.438626123235727e-13,"# generated using pymatgen data_HfTiTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44979058 _cell_length_b 4.44979058 _cell_length_c 4.44979058 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiTcRh _chemical_formula_sum 'Hf1 Ti1 Tc1 Rh1' _cell_volume 62.30224847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 -0.25000000 0.75000000 -0.25000000 1 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " V2TcW,agm001100202,0.252673731264076,324.08625537713806,293.85615920748967,0.0183025257484657,"# generated using pymatgen data_V2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27049470 _cell_length_b 4.27049470 _cell_length_c 4.27049470 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcW _chemical_formula_sum 'V2 Tc1 W1' _cell_volume 55.07056912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " TiV2Os3,agm003435999,1.120926640931729,210.6121942902306,161.7506612608235,14.389039435255498,"# generated using pymatgen data_TiV2Os3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00954297 _cell_length_b 3.00954297 _cell_length_c 9.04801939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Os3 _chemical_formula_sum 'Ti1 V2 Os3' _cell_volume 81.95106837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 V V1 1 0.50000000 0.50000000 0.83483968 1 V V2 1 0.50000000 0.50000000 0.16516046 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.00000000 0.00000000 0.67126761 1 Os Os5 1 0.00000000 0.00000000 0.32873253 1 " LiNi,agm002158226,0.1883920379950538,288.4401072962274,248.0419740562671,2.09109825002888e-05,"# generated using pymatgen data_LiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46172549 _cell_length_b 2.46172463 _cell_length_c 4.15149572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNi _chemical_formula_sum 'Li1 Ni1' _cell_volume 21.78784468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 " MoTcW2,agm003183395,0.6159206155426253,240.56299276928485,225.56324475049604,5.730172985650353,"# generated using pymatgen data_TcMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11977164 _cell_length_b 3.11977164 _cell_length_c 6.27092506 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoW2 _chemical_formula_sum 'Tc1 Mo1 W2' _cell_volume 61.03475742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75715683 1 Mo Mo1 1 0.00000000 0.00000000 0.49329761 1 W W2 1 0.00000000 0.00000000 0.99616807 1 W W3 1 0.50000000 0.50000000 0.25337804 1 " RhPd2Hf,agm002351643,0.2325861974509631,204.74308480314448,189.6442961788657,0.0030916415965407,"# generated using pymatgen data_HfPd2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89876335 _cell_length_b 3.89876335 _cell_length_c 4.00133592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPd2Rh _chemical_formula_sum 'Hf1 Pd2 Rh1' _cell_volume 60.82172922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.50000000 0.50000000 1 Pd Pd2 1 0.50000000 0.00000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " TiZrTc2,agm002191542,0.4343976703980446,261.5495539191429,240.51201717040456,1.59213448860729,"# generated using pymatgen data_ZrTiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46981246 _cell_length_b 4.46981246 _cell_length_c 4.46981246 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiTc2 _chemical_formula_sum 'Zr1 Ti1 Tc2' _cell_volume 63.14702706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 -0.50000000 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 " AlNi2Nb,agm001135256,0.3366340386995428,253.46141222904936,226.2647250679978,0.3036532411723224,"# generated using pymatgen data_NbAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77755539 _cell_length_b 2.77755539 _cell_length_c 6.60468785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlNi2 _chemical_formula_sum 'Nb1 Al1 Ni2' _cell_volume 50.95393772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.77845356 1 Ni Ni3 1 0.00000000 0.00000000 0.22154648 1 " RuRe,agm002128425,0.5026836989041433,248.87355330057989,232.17518183687716,2.941398037414076,"# generated using pymatgen data_ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72395344 _cell_length_b 4.32395738 _cell_length_c 4.72252080 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReRu _chemical_formula_sum 'Re2 Ru2' _cell_volume 55.62307112 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000003 0.83359709 1 Re Re1 1 0.50000000 0.75000016 0.16640286 1 Ru Ru2 1 0.00000000 0.25000003 0.32934283 1 Ru Ru3 1 0.00000000 0.75000016 0.67065711 1 " NHf2Hg,agm005126920,0.293567827084129,352.1233145067171,203.48020402896148,0.0798646935751603,"# generated using pymatgen data_Hf2HgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35283169 _cell_length_b 7.35283209 _cell_length_c 7.35283169 _cell_angle_alpha 25.50378450 _cell_angle_beta 25.50381444 _cell_angle_gamma 25.50378450 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2HgN _chemical_formula_sum 'Hf2 Hg1 N1' _cell_volume 64.87700410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94434245 0.94433874 0.94434245 1 Hf Hf1 1 0.72339492 0.72339208 0.72339492 1 Hg Hg2 1 0.50051156 0.50050960 0.50051156 1 N N3 1 0.33175334 0.33175204 0.33175334 1 " TiMn2W,agm002745917,0.1455277497271803,350.4615962837921,313.4152338084113,1.7580459496505177e-12,"# generated using pymatgen data_TiMn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16602979 _cell_length_b 4.16602979 _cell_length_c 4.16602979 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn2W _chemical_formula_sum 'Ti1 Mn2 W1' _cell_volume 51.12721263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.25000000 0.75000000 -0.25000000 1 Mn Mn2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " ScZrLu2,agm001224380,0.5819864091065775,160.58811708234998,140.17313069986824,2.997619575367685,"# generated using pymatgen data_Lu2ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61608899 _cell_length_b 4.61608899 _cell_length_c 4.61162062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2ZrSc _chemical_formula_sum 'Lu2 Zr1 Sc1' _cell_volume 98.26569210 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Lu Lu1 1 0.00000000 0.50000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000010 1 Sc Sc3 1 0.50000000 0.50000000 0.50000010 1 " Nb2MoRu,agm001216836,0.2967467402570871,265.7811723298063,248.79275568934975,0.1087940864635885,"# generated using pymatgen data_Nb2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47648358 _cell_length_b 4.47648358 _cell_length_c 3.16550507 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoRu _chemical_formula_sum 'Nb2 Mo1 Ru1' _cell_volume 63.43325606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 " LiAl2Pd,agm002694768,0.2472016682993147,364.83152093047056,284.0942802399395,0.0127646272004567,"# generated using pymatgen data_LiAl2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27440082 _cell_length_b 4.27440082 _cell_length_c 4.27440082 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Pd _chemical_formula_sum 'Li1 Al2 Pd1' _cell_volume 55.22182241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd3 1 -0.50000000 1.50000000 -0.50000000 1 " Cu6RhPt,agm003770105,0.1712971255407326,209.83696231354057,182.52290985061188,2.917495151619961e-07,"# generated using pymatgen data_Cu6PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66236190 _cell_length_b 3.66236190 _cell_length_c 7.33474403 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu6PtRh _chemical_formula_sum 'Cu6 Pt1 Rh1' _cell_volume 98.38014939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.00000000 1 Cu Cu1 1 0.50000000 0.50000000 0.49999990 1 Cu Cu2 1 0.50000000 0.00000000 0.25210647 1 Cu Cu3 1 0.50000000 0.00000000 0.74789328 1 Cu Cu4 1 0.00000000 0.50000000 0.25210647 1 Cu Cu5 1 0.00000000 0.50000000 0.74789328 1 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.49999990 1 " HPNb,agm002083422,0.3938788452090489,619.0739583052161,379.2096316196132,1.4814598175640037,"# generated using pymatgen data_NbPH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38872807 _cell_length_b 3.38872689 _cell_length_c 3.33422716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPH _chemical_formula_sum 'Nb1 P1 H1' _cell_volume 33.15881907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.66666672 0.33333345 0.50000020 1 H H2 1 0.33333351 0.66666701 0.00000000 1 " TiZnRh2,agm001115814,0.1490917027347871,265.6359855736102,228.19720580077376,1.802814438017724e-11,"# generated using pymatgen data_TiZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06099487 _cell_length_b 3.06099487 _cell_length_c 5.86359892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZnRh2 _chemical_formula_sum 'Ti1 Zn1 Rh2' _cell_volume 54.94010175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zn Zn1 1 0.50000000 0.50000000 0.49999995 1 Rh Rh2 1 0.00000000 0.00000000 0.75130936 1 Rh Rh3 1 0.00000000 0.00000000 0.24869053 1 " CoNbTi2,subst1305708,0.917799062468464,194.77095138379644,108.190851226469,7.006562898205524,"# generated using pymatgen data_Ti2NbCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99244387 _cell_length_b 2.99244387 _cell_length_c 6.64170381 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbCo _chemical_formula_sum 'Ti2 Nb1 Co1' _cell_volume 59.47460026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Co Co1 1 0.50000000 0.50000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.78274213 1 Ti Ti3 1 0.00000000 0.00000000 0.21725787 1 " NbRh3,agm002166888,0.286568269080644,265.09326751534604,249.7694548566485,0.0757832477858941,"# generated using pymatgen data_NbRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47549659 _cell_length_b 5.47549467 _cell_length_c 4.38855576 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRh3 _chemical_formula_sum 'Nb2 Rh6' _cell_volume 113.94599777 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000037 1 Nb Nb1 1 0.66666672 0.33333345 0.25000012 1 Rh Rh2 1 0.16418551 0.83581502 0.25000012 1 Rh Rh3 1 0.16418544 0.32837089 0.25000012 1 Rh Rh4 1 0.32837072 0.16418544 0.75000037 1 Rh Rh5 1 0.83581472 0.16418544 0.75000037 1 Rh Rh6 1 0.83581479 0.67162957 0.75000037 1 Rh Rh7 1 0.67162951 0.83581502 0.25000012 1 " TiSe,agm003283313,0.2467741647648629,279.0535934803308,236.9929059982788,0.0103652399665954,"# generated using pymatgen data_TiSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35954765 _cell_length_b 3.35954648 _cell_length_c 6.75079600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSe _chemical_formula_sum 'Ti2 Se2' _cell_volume 65.98527413 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se2 1 0.66666672 0.33333345 0.74999985 1 Se Se3 1 0.33333351 0.66666701 0.24999995 1 " LiAlGaPt,agm001299546,0.3406691976525489,283.94756244369705,191.22714439294336,0.2818684261657246,"# generated using pymatgen data_LiAlGaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27504554 _cell_length_b 4.27504554 _cell_length_c 4.27504554 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlGaPt _chemical_formula_sum 'Li1 Al1 Ga1 Pt1' _cell_volume 55.24681399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga2 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " BeTiGa2,agm001199023,0.175880922263997,395.14275430828,341.1891107985469,1.913609580697991e-06,"# generated using pymatgen data_TiBeGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76518051 _cell_length_b 3.76518051 _cell_length_c 3.76131743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeGa2 _chemical_formula_sum 'Ti1 Be1 Ga2' _cell_volume 53.32263341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Be Be1 1 0.00000000 0.00000000 0.49999980 1 Ga Ga2 1 0.00000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.00000000 0.00000000 1 " LiNiZnPt,agm001299024,0.1322665926504693,213.7765758034045,128.56406786533125,6.041425983676325e-20,"# generated using pymatgen data_LiZnNiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09452083 _cell_length_b 4.09452083 _cell_length_c 4.09452083 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnNiPt _chemical_formula_sum 'Li1 Zn1 Ni1 Pt1' _cell_volume 48.53938370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt3 1 -0.75000000 2.25000000 -0.75000000 1 " GaTcHf2,agm001137247,0.2224490730147897,213.1745008941874,180.26163659170484,0.0012530619317232,"# generated using pymatgen data_Hf2GaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30652463 _cell_length_b 3.30652463 _cell_length_c 6.34835865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaTc _chemical_formula_sum 'Hf2 Ga1 Tc1' _cell_volume 69.40727242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75924267 1 Hf Hf1 1 0.00000000 0.00000000 0.24075718 1 Ga Ga2 1 0.50000000 0.50000000 0.49999990 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Ge2Ta,agm001850116,0.2742458536527032,229.3187457872784,206.23352680718767,0.0378994756381189,"# generated using pymatgen data_TaGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84681381 _cell_length_b 4.84681381 _cell_length_c 4.84681381 _cell_angle_alpha 58.64689811 _cell_angle_beta 40.52210032 _cell_angle_gamma 40.52210032 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGe2 _chemical_formula_sum 'Ta1 Ge2' _cell_volume 47.61898561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 0.49999992 1 Ge Ge1 1 0.00000000 0.16422315 0.16422315 1 Ge Ge2 1 0.00000000 0.83577669 0.83577669 1 " Hf4Nb6Ru2,subst484498,0.4333478139663858,219.81881320929196,192.10566853776965,1.257373772020896,"# generated using pymatgen data_Hf2Nb3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48977239 _cell_length_b 5.48977239 _cell_length_c 8.49783832 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Nb3Ru _chemical_formula_sum 'Hf4 Nb6 Ru2' _cell_volume 221.79296829 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43986998 1 Hf Hf1 1 0.66666700 0.33333300 0.56013002 1 Hf Hf2 1 0.66666700 0.33333300 0.93986998 1 Hf Hf3 1 0.33333300 0.66666700 0.06013002 1 Nb Nb4 1 0.83172566 0.16827434 0.25000000 1 Nb Nb5 1 0.83172566 0.66345231 0.25000000 1 Nb Nb6 1 0.33654769 0.16827434 0.25000000 1 Nb Nb7 1 0.16827434 0.83172566 0.75000000 1 Nb Nb8 1 0.16827434 0.33654769 0.75000000 1 Nb Nb9 1 0.66345231 0.83172566 0.75000000 1 Ru Ru10 1 0.00000000 0.00000000 0.50000000 1 Ru Ru11 1 0.00000000 0.00000000 1.00000000 1 " Sc3Zr,agm003165825,0.6162394679445827,200.86164709060344,180.173720540429,4.590608595611447,"# generated using pymatgen data_ZrSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18310092 _cell_length_b 3.18310092 _cell_length_c 9.11195107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc3 _chemical_formula_sum 'Zr1 Sc3' _cell_volume 92.32348630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.75888632 1 Sc Sc2 1 0.00000000 0.00000000 0.24111357 1 Sc Sc3 1 0.50000000 0.50000000 0.49999993 1 " MgScHg2,agm002699019,0.2774869432619816,168.99100577994815,118.36887894303788,0.0250218429221601,"# generated using pymatgen data_MgScHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84166047 _cell_length_b 4.84166047 _cell_length_c 4.84166047 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScHg2 _chemical_formula_sum 'Mg1 Sc1 Hg2' _cell_volume 80.25424150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 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 " AgNb3Ru2,subst1897734,1.4453787530601097,144.62027560552505,84.96437262495523,10.678350300357572,"# generated using pymatgen data_Nb3AgRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97642444 _cell_length_b 2.97642444 _cell_length_c 10.94309414 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3AgRu2 _chemical_formula_sum 'Nb3 Ag1 Ru2' _cell_volume 96.94599189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85294772 1 Ru Ru1 1 0.50000000 0.50000000 0.14705228 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.00000000 0.00000000 0.68815676 1 Nb Nb4 1 0.00000000 0.00000000 0.31184324 1 Ag Ag5 1 0.50000000 0.50000000 0.50000000 1 " GaNb6Ir,agm003766869,0.7680792143382058,235.13436503711088,214.0395230997408,9.577946355897016,"# generated using pymatgen data_Nb6GaIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11411195 _cell_length_b 5.11411195 _cell_length_c 5.11411195 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GaIr _chemical_formula_sum 'Nb6 Ga1 Ir1' _cell_volume 133.75520511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24527070 1 Nb Nb1 1 0.00000000 0.75472930 0.50000000 1 Nb Nb2 1 0.75472930 0.50000000 0.00000000 1 Nb Nb3 1 0.00000000 0.24527070 0.50000000 1 Nb Nb4 1 0.50000000 0.00000000 0.75472930 1 Nb Nb5 1 0.24527070 0.50000000 0.00000000 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Ir Ir7 1 0.00000000 0.00000000 0.00000000 1 " MoW2,agm003273571,0.3448425721895932,252.1503995867056,233.2544050429644,0.3762201268409458,"# generated using pymatgen data_MoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20897023 _cell_length_b 5.20897023 _cell_length_c 5.20897023 _cell_angle_alpha 50.65786396 _cell_angle_beta 35.21689418 _cell_angle_gamma 35.21689418 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoW2 _chemical_formula_sum 'Mo1 W2' _cell_volume 46.76281420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.33343521 0.33343521 1 W W2 1 0.00000000 0.66656496 0.66656496 1 " ZnNbHf2,agm001139069,0.8158051456078771,168.71500417698118,143.40628285664206,7.321311269374444,"# generated using pymatgen data_Hf2NbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41342530 _cell_length_b 3.41342530 _cell_length_c 6.32463675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbZn _chemical_formula_sum 'Hf2 Nb1 Zn1' _cell_volume 73.69132993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74930284 1 Hf Hf1 1 0.00000000 0.00000000 0.25069716 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " Li2CuPd,agm001210927,0.1877188591807717,316.34084383862074,204.29689382470195,1.521285778441846e-05,"# generated using pymatgen data_Li2CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69378762 _cell_length_b 3.69378762 _cell_length_c 3.73333331 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CuPd _chemical_formula_sum 'Li2 Cu1 Pd1' _cell_volume 50.93784979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.49999990 1 Pd Pd3 1 0.50000000 0.50000000 0.49999990 1 " V2Mo5W,agm003471479,0.2776796872480542,299.26896369354233,277.2721374540415,0.0590158750597113,"# generated using pymatgen data_V2Mo5W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36061486 _cell_length_b 5.36061486 _cell_length_c 5.36061486 _cell_angle_alpha 109.33110868 _cell_angle_beta 70.45867799 _cell_angle_gamma 70.45867799 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Mo5W _chemical_formula_sum 'V2 Mo5 W1' _cell_volume 118.58232993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.00000000 -0.50000000 1 Mo Mo2 1 0.50000000 0.00000010 0.00000010 1 Mo Mo3 1 0.00000000 -0.00000010 -0.50000010 1 Mo Mo4 1 0.00000000 0.50000010 0.00000010 1 Mo Mo5 1 -0.50000000 0.50000010 0.50000010 1 Mo Mo6 1 0.00000000 0.50000010 0.50000010 1 W W7 1 0.00000000 0.00000000 0.00000000 1 " TiRu2Ta,agm001229122,0.8420371432045102,214.16242516398023,195.01940350770585,10.576625807565565,"# generated using pymatgen data_TaTiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37325539 _cell_length_b 4.37325539 _cell_length_c 3.10473144 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiRu2 _chemical_formula_sum 'Ta1 Ti1 Ru2' _cell_volume 59.37911487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " N2CrCs,agm002858142,0.3717200444263887,622.428612264049,469.6895908669292,1.2810688723902892,"# generated using pymatgen data_CsCrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73564781 _cell_length_b 5.73564781 _cell_length_c 5.73564781 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCrN2 _chemical_formula_sum 'Cs2 Cr2 N4' _cell_volume 133.42353139 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 1.00000000 0.00000000 1.00000000 1 Cs Cs1 1 0.75000000 0.75000000 0.75000000 1 Cr Cr2 1 0.50000000 0.50000000 0.50000000 1 Cr Cr3 1 0.25000000 0.25000000 0.25000000 1 N N4 1 0.37500000 0.37500000 0.37500000 1 N N5 1 0.87500000 0.37500000 0.37500000 1 N N6 1 0.37500000 0.37500000 0.87500000 1 N N7 1 0.37500000 0.87500000 0.37500000 1 " Be4SiTc,agm003204402,0.5859968629479978,517.850051321184,395.21189031086,8.661728855844391,"# generated using pymatgen data_Be4SiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26924006 _cell_length_b 4.26924006 _cell_length_c 4.26924006 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4SiTc _chemical_formula_sum 'Be4 Si1 Tc1' _cell_volume 55.02204533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62669830 1.37330170 -0.11990510 1 Be Be1 1 -0.62669830 1.88009490 -0.62669830 1 Be Be2 1 -0.11990510 1.37330170 -0.62669830 1 Be Be3 1 -0.62669830 1.37330170 -0.62669830 1 Si Si4 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " ScY,agm003273124,0.5297236235664743,174.855451717627,156.5604512273626,2.424017767257592,"# generated using pymatgen data_YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77940876 _cell_length_b 5.77940908 _cell_length_c 5.77940876 _cell_angle_alpha 34.07668489 _cell_angle_beta 34.07672070 _cell_angle_gamma 34.07668489 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc _chemical_formula_sum 'Y1 Sc1' _cell_volume 54.02706158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 0.49999880 0.50000028 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 " Tc2RhOs,agm004274320,0.8633949902816898,221.2022757818576,209.332740763608,11.89143249080884,"# generated using pymatgen data_Tc2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69398507 _cell_length_b 2.69398507 _cell_length_c 7.63592828 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2OsRh _chemical_formula_sum 'Tc2 Os1 Rh1' _cell_volume 55.41817393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75121417 1 Tc Tc1 1 0.00000000 0.00000000 0.24878597 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000007 1 " Al2Pd3Cd,agm003436860,0.3169453242592975,219.9049125656124,162.2255648532881,0.1321547438241658,"# generated using pymatgen data_Al2CdPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04051994 _cell_length_b 3.04051994 _cell_length_c 9.66046767 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CdPd3 _chemical_formula_sum 'Al2 Cd1 Pd3' _cell_volume 89.30871994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.84091907 1 Al Al1 1 0.50000000 0.50000000 0.15908083 1 Cd Cd2 1 0.50000000 0.50000000 0.49999997 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 Pd Pd4 1 0.00000000 0.00000000 0.69751596 1 Pd Pd5 1 0.00000000 0.00000000 0.30248395 1 " TiGaY,agm001001917,0.5744102808778373,203.85564846515237,176.29678153290357,3.614643106067814,"# generated using pymatgen data_YTiGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05097059 _cell_length_b 4.05097059 _cell_length_c 7.65883387 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiGa _chemical_formula_sum 'Y2 Ti2 Ga2' _cell_volume 125.68424218 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84249147 1 Y Y1 1 0.50000000 0.00000000 0.15750863 1 Ti Ti2 1 0.50000000 0.50000000 0.50000005 1 Ti Ti3 1 0.00000000 0.00000000 0.50000005 1 Ga Ga4 1 0.00000000 0.50000000 0.25902327 1 Ga Ga5 1 0.50000000 0.00000000 0.74097683 1 " ScPd2Sn,agm002354582,0.7073097505951311,118.92668284815986,92.03758319853829,3.415979639458681,"# generated using pymatgen data_ScSnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58984571 _cell_length_b 4.58984571 _cell_length_c 4.58984571 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSnPd2 _chemical_formula_sum 'Sc1 Sn1 Pd2' _cell_volume 68.37215393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 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 " TiVNbIr,agm001293605,0.3526069583972891,295.5045635801477,264.93522506385403,0.5031101484580276,"# generated using pymatgen data_TiNbVIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35669640 _cell_length_b 4.35669640 _cell_length_c 4.35669640 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbVIr _chemical_formula_sum 'Ti1 Nb1 V1 Ir1' _cell_volume 58.47320424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 V V2 1 0.00000000 0.00000000 1.00000000 1 Ir Ir3 1 0.25000000 0.25000000 0.25000000 1 " GaZr3,agm002151890,0.6200677992978376,189.80194445643167,173.9529979986991,4.510574166329173,"# generated using pymatgen data_Zr3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43682061 _cell_length_b 5.43682061 _cell_length_c 5.43682061 _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 'Zr6 Ga2' _cell_volume 160.70708057 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Zr Zr1 1 0.75000000 0.00000000 0.50000000 1 Zr Zr2 1 0.00000000 0.50000000 0.25000000 1 Zr Zr3 1 0.00000000 0.50000000 0.75000000 1 Zr Zr4 1 0.50000000 0.75000000 0.00000000 1 Zr Zr5 1 0.50000000 0.25000000 0.00000000 1 Ga Ga6 1 0.00000000 0.00000000 0.00000000 1 Ga Ga7 1 0.50000000 0.50000000 0.50000000 1 " LiZrIn2,agm003626722,0.1844770455913083,225.8093988938509,182.8735288936755,7.251082863775349e-06,"# generated using pymatgen data_LiZrIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38765060 _cell_length_b 4.38765060 _cell_length_c 4.15043666 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrIn2 _chemical_formula_sum 'Li1 Zr1 In2' _cell_volume 79.90203900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 1 Zr Zr1 1 0.00000000 0.00000000 0.50000021 1 In In2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.00000000 0.00000000 1 " HfPdTiZr,subst1676213,0.7968358603293151,176.58957545523657,150.5006156446219,7.314081452037933,"# generated using pymatgen data_HfZrTiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67937532 _cell_length_b 4.67937532 _cell_length_c 4.67937532 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTiPd _chemical_formula_sum 'Hf1 Zr1 Ti1 Pd1' _cell_volume 72.45171025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti3 1 0.25000000 0.25000000 0.25000000 1 " SiTc3,agm003165851,1.1008826773505005,221.2918434341232,180.4913069170736,15.578433223410496,"# generated using pymatgen data_SiTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89486815 _cell_length_b 2.89486815 _cell_length_c 6.37272222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTc3 _chemical_formula_sum 'Si1 Tc3' _cell_volume 53.40507942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 0.50000000 0.50000000 0.23103849 1 Tc Tc2 1 0.00000000 0.00000000 0.49999991 1 Tc Tc3 1 0.50000000 0.50000000 0.76896128 1 " Ti2TcTa,agm001116226,0.8113421139371682,220.8319059144775,166.95965485730522,8.46260891329286,"# generated using pymatgen data_TaTi2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07008455 _cell_length_b 3.07008455 _cell_length_c 6.69117866 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Tc _chemical_formula_sum 'Ta1 Ti2 Tc1' _cell_volume 63.06716326 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Ti Ti1 1 0.00000000 0.00000000 0.77839766 1 Ti Ti2 1 0.00000000 0.00000000 0.22160220 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " CuZr2Mo,agm003177853,0.568483039201843,211.4686565802783,186.1325898847656,3.686928756743879,"# generated using pymatgen data_Zr2CuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34093490 _cell_length_b 3.34093490 _cell_length_c 6.26157352 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CuMo _chemical_formula_sum 'Zr2 Cu1 Mo1' _cell_volume 69.89071953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74622836 1 Zr Zr1 1 0.00000000 0.00000000 0.25377180 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000005 1 " SSc2Tl,agm003637742,0.2776517812853295,249.13742709811228,165.29960996667205,0.0351895684402359,"# generated using pymatgen data_Sc2TlS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72158800 _cell_length_b 7.72158758 _cell_length_c 7.72158800 _cell_angle_alpha 26.60089397 _cell_angle_beta 26.60086328 _cell_angle_gamma 26.60089397 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlS _chemical_formula_sum 'Sc2 Tl1 S1' _cell_volume 81.37500001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26834518 0.26834619 0.26834518 1 Sc Sc1 1 0.73165387 0.73165663 0.73165387 1 Tl Tl2 1 0.49999955 0.50000143 0.49999955 1 S S3 1 0.00000000 0.00000000 0.00000000 1 " Nb6PdRh,subst33866,0.8575415774346133,208.47923882037244,186.3957398412577,10.487074061837,"# generated using pymatgen data_Nb6PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12028387 _cell_length_b 5.12028387 _cell_length_c 5.12028387 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6PdRh _chemical_formula_sum 'Nb6 Pd1 Rh1' _cell_volume 134.24005406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75219156 1 Nb Nb1 1 0.50000000 0.24780844 0.00000000 1 Nb Nb2 1 0.75219156 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24780844 1 Nb Nb4 1 0.50000000 0.75219156 0.00000000 1 Nb Nb5 1 0.24780844 0.00000000 0.50000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " MgAsPd,agm002160218,0.5023702260266164,180.83260055901283,142.59850732867102,1.8074011492619475,"# generated using pymatgen data_MgAsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25633443 _cell_length_b 4.25633443 _cell_length_c 4.25633443 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAsPd _chemical_formula_sum 'Mg1 As1 Pd1' _cell_volume 54.52456807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.75000000 2.25000000 -0.75000000 1 " ZrMoTaOs,agm001391539,0.3215227655262425,241.201832167187,221.49235423091403,0.2040770883978947,"# generated using pymatgen data_ZrTaMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54520209 _cell_length_b 4.54520209 _cell_length_c 4.54520209 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaMoOs _chemical_formula_sum 'Zr1 Ta1 Mo1 Os1' _cell_volume 66.39640975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Ta Ta1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " P2YPd2,agm002178002,0.4738009544233397,215.1169130846454,144.92372716503405,1.442215668585306,"# generated using pymatgen data_Y(PPd)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67876513 _cell_length_b 5.67876513 _cell_length_c 5.67876513 _cell_angle_alpha 60.43192104 _cell_angle_beta 41.69220445 _cell_angle_gamma 41.69220445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(PPd)2 _chemical_formula_sum 'Y1 P2 Pd2' _cell_volume 80.16026394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.00000000 0.38828438 0.38828438 1 P P2 1 0.00000000 0.61171545 0.61171545 1 Pd Pd3 1 0.50000000 0.24999988 0.74999988 1 Pd Pd4 1 0.50000000 0.74999988 0.24999988 1 " Sc2NiPt,agm002314355,0.3793548506401715,180.43038833864364,133.98861161271012,0.4162390218998228,"# generated using pymatgen data_Sc2NiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52327487 _cell_length_b 4.52327487 _cell_length_c 4.52327487 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiPt _chemical_formula_sum 'Sc2 Ni1 Pt1' _cell_volume 65.44009783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Sc Sc1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " RuTaOs2,agm003183833,0.744514188929708,189.63170316063412,173.18807736697326,7.222720580470749,"# generated using pymatgen data_TaOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78856593 _cell_length_b 4.78856593 _cell_length_c 4.78856593 _cell_angle_alpha 69.40881789 _cell_angle_beta 47.47990151 _cell_angle_gamma 47.47990151 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs2Ru _chemical_formula_sum 'Ta1 Os2 Ru1' _cell_volume 58.52195487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.25000029 0.75000029 1 Os Os2 1 0.50000000 0.75000029 0.25000029 1 Ru Ru3 1 1.00000000 0.50000039 0.50000039 1 " Ti2MoPt,agm002744535,0.155777837819498,293.6655334898319,260.47654198553755,1.0451225890725915e-09,"# generated using pymatgen data_Ti2MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39281721 _cell_length_b 4.39281721 _cell_length_c 4.39281721 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoPt _chemical_formula_sum 'Ti2 Mo1 Pt1' _cell_volume 59.93967698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " BePd2Ta,agm001146398,0.2896056781256372,234.06175763188745,184.5966821457045,0.0627952247606266,"# generated using pymatgen data_TaBePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77566675 _cell_length_b 2.77566675 _cell_length_c 6.91489645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBePd2 _chemical_formula_sum 'Ta1 Be1 Pd2' _cell_volume 53.27461595 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Be Be1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.79430408 1 Pd Pd3 1 0.00000000 0.00000000 0.20569592 1 " CRe3,agm003190465,0.3911221283338579,375.1609150714483,272.13796632316456,1.0191910687660872,"# generated using pymatgen data_Re3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81684679 _cell_length_b 2.81684581 _cell_length_c 7.10825373 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3C _chemical_formula_sum 'Re3 C1' _cell_volume 48.84496514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Re Re1 1 0.66666672 0.33333345 0.19542203 1 Re Re2 1 0.66666672 0.33333345 0.80457812 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " VNbWRe,agm001391126,0.2057605325582653,294.81898348163224,260.55180209088195,0.0003043372181777,"# generated using pymatgen data_NbVReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40511142 _cell_length_b 4.40511142 _cell_length_c 4.40511142 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVReW _chemical_formula_sum 'Nb1 V1 Re1 W1' _cell_volume 60.44434785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Re Re2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " TcRe2,agm003158344,0.9095341413323942,205.904211351236,191.42700826792915,11.992767360059382,"# generated using pymatgen data_Re2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09725416 _cell_length_b 6.09725416 _cell_length_c 6.09725416 _cell_angle_alpha 37.00460833 _cell_angle_beta 25.93463744 _cell_angle_gamma 25.93463744 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2Tc _chemical_formula_sum 'Re2 Tc1' _cell_volume 43.29531568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33390861 0.33390861 1 Re Re1 1 0.00000000 0.66609141 0.66609141 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 " Mo6Ru2Zr4,subst176497,0.622518802163297,229.82068027577705,209.38489897784743,5.493276893172535,"# generated using pymatgen data_Zr2Mo3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20995840 _cell_length_b 5.20995840 _cell_length_c 8.86680050 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Mo3Ru _chemical_formula_sum 'Zr4 Mo6 Ru2' _cell_volume 208.43280843 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44217420 1 Zr Zr1 1 0.66666700 0.33333300 0.94217420 1 Zr Zr2 1 0.66666700 0.33333300 0.55782580 1 Zr Zr3 1 0.33333300 0.66666700 0.05782580 1 Mo Mo4 1 0.66084555 0.83042278 0.75000000 1 Mo Mo5 1 0.33915445 0.16957722 0.25000000 1 Mo Mo6 1 0.83042278 0.16957722 0.25000000 1 Mo Mo7 1 0.16957722 0.33915445 0.75000000 1 Mo Mo8 1 0.16957722 0.83042278 0.75000000 1 Mo Mo9 1 0.83042278 0.66084555 0.25000000 1 Ru Ru10 1 0.00000000 0.00000000 0.50000000 1 Ru Ru11 1 0.00000000 0.00000000 0.00000000 1 " ZnZr2Re,agm003187063,0.4329831924647582,209.24716129034783,180.42088028742455,1.1761373492728633,"# generated using pymatgen data_Zr2ZnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31336371 _cell_length_b 3.31336371 _cell_length_c 6.46309033 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnRe _chemical_formula_sum 'Zr2 Zn1 Re1' _cell_volume 70.95425582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75774769 1 Zr Zr1 1 0.00000000 0.00000000 0.24225205 1 Zn Zn2 1 0.50000000 0.50000000 0.49999990 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " CZr3Cd,agm002431026,0.3461495234285702,294.763227739484,195.20198121818663,0.3245163962684321,"# generated using pymatgen data_Zr3CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52479375 _cell_length_b 4.52479375 _cell_length_c 4.52479375 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3CdC _chemical_formula_sum 'Zr3 Cd1 C1' _cell_volume 92.63953444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 C C4 1 0.00000000 0.00000000 0.00000000 1 " MgScCuZn,agm001341767,0.3529540074388713,202.92618185282703,150.6153812972884,0.2884393334772533,"# generated using pymatgen data_MgScZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53896556 _cell_length_b 4.53896556 _cell_length_c 4.53896556 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScZnCu _chemical_formula_sum 'Mg1 Sc1 Zn1 Cu1' _cell_volume 66.12347416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.50000000 1.50000000 -0.50000000 1 Zn Zn2 1 -0.75000000 2.25000000 -0.75000000 1 Cu Cu3 1 -0.25000000 0.75000000 -0.25000000 1 " N2LaTa,agm002290652,0.5531992804651894,427.3000527566196,274.00867159332466,4.971998352328237,"# generated using pymatgen data_LaTaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07563140 _cell_length_b 6.07563250 _cell_length_c 6.07563140 _cell_angle_alpha 30.84910217 _cell_angle_beta 30.84909583 _cell_angle_gamma 30.84910217 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaN2 _chemical_formula_sum 'La1 Ta1 N2' _cell_volume 52.30161782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.50000075 0.49999912 0.50000075 1 N N2 1 0.23098267 0.23098192 0.23098267 1 N N3 1 0.76901884 0.76901633 0.76901884 1 " As2SrRu2,agm002198448,0.3425743121854795,203.16116181814107,152.99518993529165,0.2351852076806193,"# generated using pymatgen data_Sr(AsRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24161457 _cell_length_b 6.24161457 _cell_length_c 6.24161457 _cell_angle_alpha 56.30362262 _cell_angle_beta 38.97723791 _cell_angle_gamma 38.97723791 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(AsRu)2 _chemical_formula_sum 'Sr1 As2 Ru2' _cell_volume 95.44981635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.00000000 0.36022449 0.36022449 1 As As2 1 0.00000000 0.63977566 0.63977566 1 Ru Ru3 1 -0.50000000 0.75000004 0.25000004 1 Ru Ru4 1 0.50000000 0.25000004 -0.24999996 1 " HCuNb3,subst1898404,1.9524026162210988,177.08344976526337,97.3547562849104,17.009961373396234,"# generated using pymatgen data_Nb3CuH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05998482 _cell_length_b 4.05998482 _cell_length_c 4.05998482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3CuH _chemical_formula_sum 'Nb3 Cu1 H1' _cell_volume 66.92266542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.00000000 0.00000000 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.00000000 1 Cu Cu4 1 0.50000000 0.50000000 0.50000000 1 " LiZrIn2,agm003186511,0.3546236675837673,200.43445802650623,157.9450681912383,0.3127139927590324,"# generated using pymatgen data_LiZrIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23937521 _cell_length_b 3.23937521 _cell_length_c 7.43422682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrIn2 _chemical_formula_sum 'Li1 Zr1 In2' _cell_volume 78.01144413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.50000000 0.50000009 1 In In2 1 0.00000000 0.00000000 0.77827249 1 In In3 1 0.00000000 0.00000000 0.22172773 1 " HOsTaTc2,subst438304,1.0256920338379885,245.9369771313388,166.5835447400783,13.002556593943796,"# generated using pymatgen data_TaTc2HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90699250 _cell_length_b 3.90699250 _cell_length_c 4.01705413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2HOs _chemical_formula_sum 'Ta1 Tc2 H1 Os1' _cell_volume 61.31868592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 Ta Ta4 1 0.00000000 0.00000000 0.50000000 1 " SSeY2,agm003615679,0.3818126005647618,220.551930546242,185.22174864495796,0.5985185817530532,"# generated using pymatgen data_Y2SeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87252083 _cell_length_b 6.87252232 _cell_length_c 6.87252083 _cell_angle_alpha 33.25958044 _cell_angle_beta 33.25951642 _cell_angle_gamma 33.25958044 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2SeS _chemical_formula_sum 'Y2 Se1 S1' _cell_volume 86.92129489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25845963 0.25845963 0.25845963 1 Y Y1 1 0.74154055 0.74154055 0.74154055 1 Se Se2 1 0.50000007 0.50000007 0.50000007 1 S S3 1 0.00000000 0.00000000 0.00000000 1 " V6RuOs,agm003763925,0.4238707463914624,319.3149906110431,293.0825530668872,1.7125599857822968,"# generated using pymatgen data_V6OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72384323 _cell_length_b 4.72384323 _cell_length_c 4.72384323 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6OsRu _chemical_formula_sum 'V6 Os1 Ru1' _cell_volume 105.41112013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24990990 0.50000000 0.00000000 1 V V1 1 0.50000000 0.00000000 0.75009010 1 V V2 1 0.00000000 0.75009010 0.50000000 1 V V3 1 0.50000000 0.00000000 0.24990990 1 V V4 1 0.75009010 0.50000000 0.00000000 1 V V5 1 0.00000000 0.24990990 0.50000000 1 Os Os6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.00000000 0.00000000 0.00000000 1 " VMo,agm001417289,0.3359828573783597,319.75099819460274,290.0152759915547,0.3832900426640578,"# generated using pymatgen data_VMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04402257 _cell_length_b 3.04402257 _cell_length_c 6.07713840 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo _chemical_formula_sum 'V2 Mo2' _cell_volume 56.31121052 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.12086293 1 V V1 1 0.00000000 0.50000000 0.87913702 1 Mo Mo2 1 0.50000000 0.00000000 0.62993618 1 Mo Mo3 1 0.00000000 0.50000000 0.37006377 1 " ScPd2Pt,agm002381225,0.2424872051247437,195.1015635214474,171.87335059345057,0.0057010870417409,"# generated using pymatgen data_ScPd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94880976 _cell_length_b 3.94880976 _cell_length_c 3.92805876 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPd2Pt _chemical_formula_sum 'Sc1 Pd2 Pt1' _cell_volume 61.25060730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.50000000 0.50000000 1 Pd Pd2 1 0.50000000 0.00000000 0.50000000 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " TiMo2Re,agm002745979,0.2387454458889527,302.4037245459908,271.2666496756736,0.0069660864460393,"# generated using pymatgen data_TiReMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39480488 _cell_length_b 4.39480488 _cell_length_c 4.39480488 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReMo2 _chemical_formula_sum 'Ti1 Re1 Mo2' _cell_volume 60.02107863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " Al2NiOs,agm002133539,0.1705160360497214,291.9593524506411,202.30863677556,2.5654067559500666e-07,"# generated using pymatgen data_Al2NiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15388151 _cell_length_b 4.15388151 _cell_length_c 4.15388151 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2NiOs _chemical_formula_sum 'Al2 Ni1 Os1' _cell_volume 50.68124957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " TaWRe2,agm003633310,0.5618867888614641,206.20702218357067,192.5161098762899,3.6621521504151553,"# generated using pymatgen data_TaRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13974226 _cell_length_b 3.13974226 _cell_length_c 6.30073115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRe2W _chemical_formula_sum 'Ta1 Re2 W1' _cell_volume 62.11249085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.00000000 0.00000000 0.75244560 1 Re Re2 1 0.00000000 0.00000000 0.24755425 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " LiMgRhSb,agm002158095,0.395737217229734,205.3331013450287,154.55487825410268,0.6201191999133775,"# generated using pymatgen data_LiMgSbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48584030 _cell_length_b 4.48584030 _cell_length_c 4.48584030 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgSbRh _chemical_formula_sum 'Li1 Mg1 Sb1 Rh1' _cell_volume 63.82876268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Sb Sb2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 1.00000000 0.00000000 1.00000000 1 " Sc,agm002183874,0.524465368380415,211.2271276526429,190.32966480897656,2.8398997007443505,"# generated using pymatgen data_Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24368589 _cell_length_b 3.24368476 _cell_length_c 10.35246031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc _chemical_formula_sum Sc4 _cell_volume 94.33038074 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Sc Sc2 1 0.66666672 0.33333345 0.75000011 1 Sc Sc3 1 0.33333351 0.66666701 0.25000005 1 " N2Zr2,subst53204,0.6247152917820816,471.9627069779696,370.6321494211628,9.860999182975975,"# generated using pymatgen data_ZrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22165130 _cell_length_b 3.22165130 _cell_length_c 4.55986819 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrN _chemical_formula_sum 'Zr2 N2' _cell_volume 47.32704113 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 N N2 1 0.00000000 0.00000000 0.50000000 1 N N3 1 0.50000000 0.50000000 0.00000000 1 " LiMgCuRh,agm001342904,0.1705092995730547,268.6991514875911,187.21498026384648,2.369196761974439e-07,"# generated using pymatgen data_LiMgCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25465883 _cell_length_b 4.25465883 _cell_length_c 4.25465883 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgCuRh _chemical_formula_sum 'Li1 Mg1 Cu1 Rh1' _cell_volume 54.46019904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " CV2Zn,agm001954201,0.3121292285538946,439.5063040909954,321.44664262153185,0.2283498495952662,"# generated using pymatgen data_V2ZnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68859928 _cell_length_b 6.68859944 _cell_length_c 6.68859928 _cell_angle_alpha 24.79258553 _cell_angle_beta 24.79257622 _cell_angle_gamma 24.79258553 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ZnC _chemical_formula_sum 'V2 Zn1 C1' _cell_volume 46.27827401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72310174 0.72310174 0.72310174 1 V V1 1 0.27689864 0.27689864 0.27689864 1 Zn Zn2 1 0.50000017 0.50000017 0.50000017 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " SiV6W,agm003763742,0.5126160469415019,315.12717357316245,280.54823751987425,3.840294611732288,"# generated using pymatgen data_V6SiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72816925 _cell_length_b 4.72816925 _cell_length_c 4.72816925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6SiW _chemical_formula_sum 'V6 Si1 W1' _cell_volume 105.70098712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24782080 1 V V1 1 0.75217920 0.00000000 0.50000000 1 V V2 1 0.50000000 0.24782080 0.00000000 1 V V3 1 0.24782080 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.75217920 1 V V5 1 0.50000000 0.75217920 0.00000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 W W7 1 0.50000000 0.50000000 0.50000000 1 " Mg2PdPt,agm001119213,0.1297345494175089,252.74200934886784,168.90485159390502,4.222315077455729e-22,"# generated using pymatgen data_Mg2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97920524 _cell_length_b 2.97920524 _cell_length_c 6.93618564 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PdPt _chemical_formula_sum 'Mg2 Pd1 Pt1' _cell_volume 61.56325223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75081080 1 Mg Mg1 1 0.00000000 0.00000000 0.24918933 1 Pd Pd2 1 0.50000000 0.50000000 0.50000009 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " ScCu4Pd,agm001184274,0.2450940023743969,238.5720888119721,207.14605558239683,0.0081456046723617,"# generated using pymatgen data_ScCu4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80960294 _cell_length_b 4.80960294 _cell_length_c 4.80960294 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu4Pd _chemical_formula_sum 'Sc1 Cu4 Pd1' _cell_volume 78.67063853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Cu Cu1 1 -0.87616490 1.62538830 -0.37461170 1 Cu Cu2 1 -0.37461170 1.12383510 -0.37461170 1 Cu Cu3 1 -0.37461170 1.62538830 -0.87616490 1 Cu Cu4 1 -0.37461170 1.62538830 -0.37461170 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " H2NiNb2,agm002925890,0.8174196646413152,458.2432316779663,176.34384007663493,9.116570133750534,"# generated using pymatgen data_Nb2NiH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46273464 _cell_length_b 6.46273464 _cell_length_c 6.46273464 _cell_angle_alpha 36.70714909 _cell_angle_beta 25.72990760 _cell_angle_gamma 25.72990760 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2NiH2 _chemical_formula_sum 'Nb2 Ni1 H2' _cell_volume 50.80374360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64144661 0.64144661 1 Nb Nb1 1 0.00000000 0.35855346 0.35855346 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000005 0.25000005 1 H H4 1 0.50000000 0.25000005 0.75000005 1 " ReTc7,subst1453899,1.0572861046113018,214.53378110659727,201.2280537439552,16.164464064617363,"# generated using pymatgen data_ReTc7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43063576 _cell_length_b 5.43063576 _cell_length_c 5.43063576 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc7 _chemical_formula_sum 'Re1 Tc7' _cell_volume 113.24969153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.00000000 0.50000000 0.50000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 Tc Tc5 1 0.50000000 0.00000000 0.50000000 1 Tc Tc6 1 0.50000000 0.50000000 0.00000000 1 Tc Tc7 1 0.50000000 0.50000000 0.50000000 1 " HCr2MnTc,subst1116996,1.0984468623804369,267.23026719727767,191.8882061200584,16.62179260435736,"# generated using pymatgen data_MnCr2TcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68999759 _cell_length_b 3.68999759 _cell_length_c 3.60401640 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr2TcH _chemical_formula_sum 'Mn1 Cr2 Tc1 H1' _cell_volume 49.07258355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ScY3,agm003165797,0.5800942047578724,157.79501017746628,141.7137625420972,2.996892854213704,"# generated using pymatgen data_Y3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95149015 _cell_length_b 5.95149015 _cell_length_c 5.95149015 _cell_angle_alpha 70.96717760 _cell_angle_beta 48.46672682 _cell_angle_gamma 48.46672682 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Sc _chemical_formula_sum 'Y3 Sc1' _cell_volume 115.67541542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000025 0.75000025 1 Y Y1 1 0.00000000 0.50000015 0.50000015 1 Y Y2 1 0.50000000 0.75000025 0.25000025 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " SiV6Mo,agm003763760,0.5101338788680929,315.2440156649131,284.58252646325815,3.822063189819567,"# generated using pymatgen data_V6SiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71894993 _cell_length_b 4.71894993 _cell_length_c 4.71894993 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6SiMo _chemical_formula_sum 'V6 Si1 Mo1' _cell_volume 105.08388174 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24786530 1 V V1 1 0.75213470 0.00000000 0.50000000 1 V V2 1 0.50000000 0.24786530 0.00000000 1 V V3 1 0.24786530 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.75213470 1 V V5 1 0.50000000 0.75213470 0.00000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Mo Mo7 1 0.50000000 0.50000000 0.50000000 1 " TiVW,agm001259668,0.6856679511526408,261.8619497660202,227.11516001773077,7.770896502827474,"# generated using pymatgen data_TiVW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34658645 _cell_length_b 4.34658493 _cell_length_c 2.72401007 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVW _chemical_formula_sum 'Ti1 V1 W1' _cell_volume 44.56929672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32282077 1 V V1 1 0.33333351 0.66666701 0.69691304 1 W W2 1 0.00000000 0.00000000 0.98026491 1 " V2CrRe,agm001153723,0.2309937738084549,355.3462816295018,317.8010972114447,0.0045739646442434,"# generated using pymatgen data_V2CrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94551941 _cell_length_b 2.94551941 _cell_length_c 5.89307711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrRe _chemical_formula_sum 'V2 Cr1 Re1' _cell_volume 51.12883543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75899554 1 V V1 1 0.00000000 0.00000000 0.24100471 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.50000015 1 " LiScZn2,agm002158972,0.5028726658566687,204.37373308725665,124.36224112446172,1.5857813544855175,"# generated using pymatgen data_LiScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49834855 _cell_length_b 4.49834855 _cell_length_c 4.49834855 _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 64.36419036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Zn Zn2 1 0.75000000 0.75000000 0.75000000 1 Zn Zn3 1 0.25000000 0.25000000 0.25000000 1 " ZnTc2,agm003160530,0.3987814916004046,264.4580187978665,241.58070345784495,1.0113704227829932,"# generated using pymatgen data_ZnTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72750157 _cell_length_b 2.72750062 _cell_length_c 6.52843321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTc2 _chemical_formula_sum 'Zn1 Tc2' _cell_volume 42.06001405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.65588831 1 Tc Tc2 1 0.66666672 0.33333345 0.34411165 1 " TaTiVW,subst1279584,1.00125534531773,222.27208415401185,194.11321761365528,14.396706075994429,"# generated using pymatgen data_TaTiVW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45138508 _cell_length_b 4.45138508 _cell_length_c 4.45138508 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiVW _chemical_formula_sum 'Ta1 Ti1 V1 W1' _cell_volume 62.36924671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.25000000 0.25000000 0.25000000 1 W W2 1 0.50000000 0.50000000 0.50000000 1 Ta Ta3 1 0.75000000 0.75000000 0.75000000 1 " HfIr3Nb2,subst744915,3.632646679652805,81.05958931145318,4.69166471597185,1.262860204194254,"# generated using pymatgen data_HfNb2Ir3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90240793 _cell_length_b 4.83711996 _cell_length_c 7.21547080 _cell_angle_alpha 72.67994808 _cell_angle_beta 89.99999795 _cell_angle_gamma 89.99997700 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Ir3 _chemical_formula_sum 'Hf1 Nb2 Ir3' _cell_volume 96.70684022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99999900 1.00000000 0.00000000 1 Nb Nb1 1 0.00000094 0.25995246 0.34508988 1 Nb Nb2 1 0.00000006 0.74004754 0.65491012 1 Ir Ir3 1 0.50000000 0.50000000 1.00000000 1 Ir Ir4 1 0.49999997 0.75359617 0.33195968 1 Ir Ir5 1 0.50000003 0.24640383 0.66804032 1 " AlV6W,agm003768073,0.6482991660201315,278.21405429552203,239.31223904330852,7.056307738423636,"# generated using pymatgen data_AlV6W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77387482 _cell_length_b 4.77387482 _cell_length_c 4.77387482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV6W _chemical_formula_sum 'Al1 V6 W1' _cell_volume 108.79603785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25277280 0.50000000 1 V V2 1 0.74722720 0.50000000 0.00000000 1 V V3 1 0.50000000 0.00000000 0.74722720 1 V V4 1 0.25277280 0.50000000 0.00000000 1 V V5 1 0.00000000 0.74722720 0.50000000 1 V V6 1 0.50000000 0.00000000 0.25277280 1 W W7 1 0.50000000 0.50000000 0.50000000 1 " Nb2TaW,agm001146171,0.624979913478111,216.28333850168727,181.41322059798463,4.825581176566753,"# generated using pymatgen data_TaNb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22868319 _cell_length_b 3.22868319 _cell_length_c 6.52517518 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2W _chemical_formula_sum 'Ta1 Nb2 W1' _cell_volume 68.02100443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Nb Nb1 1 0.00000000 0.00000000 0.75715259 1 Nb Nb2 1 0.00000000 0.00000000 0.24284751 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " TaOs2Pt,agm003192855,0.4331581300686094,197.43917930779176,187.2592896317392,1.2213964852541364,"# generated using pymatgen data_TaOs2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90237076 _cell_length_b 3.90237076 _cell_length_c 3.88709688 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs2Pt _chemical_formula_sum 'Ta1 Os2 Pt1' _cell_volume 59.19464511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " LiMgPd2,agm002690807,0.1297671773207805,265.5690347832756,155.62275201449165,4.1924295955832603e-22,"# generated using pymatgen data_LiMgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31104024 _cell_length_b 4.31104024 _cell_length_c 4.31104024 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgPd2 _chemical_formula_sum 'Li1 Mg1 Pd2' _cell_volume 56.65408548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 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 " HCr2RuW,subst515182,1.174165201349049,239.72336514622853,159.76666432450213,15.288576084619972,"# generated using pymatgen data_Cr2HRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73635160 _cell_length_b 3.73635160 _cell_length_c 3.87414443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HRuW _chemical_formula_sum 'Cr2 Ru1 H1 W1' _cell_volume 54.08430875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.50000000 1 Cr Cr3 1 0.00000000 0.50000000 0.00000000 1 Cr Cr4 1 0.50000000 0.00000000 0.00000000 1 " V2NbRu3,agm003436303,0.6160680880450103,250.88217243590208,222.8834361023951,5.675742096342752,"# generated using pymatgen data_NbV2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91372750 _cell_length_b 2.91372750 _cell_length_c 9.86948559 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV2Ru3 _chemical_formula_sum 'Nb1 V2 Ru3' _cell_volume 83.79003707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 V V1 1 0.50000000 0.50000000 0.84140634 1 V V2 1 0.50000000 0.50000000 0.15859369 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.70007818 1 Ru Ru5 1 0.00000000 0.00000000 0.29992188 1 " Ti2Ga,agm003283317,0.5652622305372559,253.6945680589936,230.110725277369,4.469466499422473,"# generated using pymatgen data_Ti2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47403084 _cell_length_b 4.47402927 _cell_length_c 5.39497430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Ga _chemical_formula_sum 'Ti4 Ga2' _cell_volume 93.52285489 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000008 1 Ti Ti1 1 0.33333351 0.66666701 0.75000017 1 Ti Ti2 1 0.00000000 0.00000000 0.50000008 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ga Ga4 1 0.66666672 0.33333345 0.75000017 1 Ga Ga5 1 0.33333351 0.66666701 0.25000008 1 " TiV4W,agm001186389,0.7420939513509484,259.2189256349044,215.772689754028,8.963915333777885,"# generated using pymatgen data_TiV4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91531501 _cell_length_b 4.91531501 _cell_length_c 4.91531501 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV4W _chemical_formula_sum 'Ti1 V4 W1' _cell_volume 83.97288403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.87547850 1.62515950 -0.37484050 1 V V2 1 -0.37484050 1.12452150 -0.37484050 1 V V3 1 -0.37484050 1.62515950 -0.87547850 1 V V4 1 -0.37484050 1.62515950 -0.37484050 1 W W5 1 -0.75000000 2.25000000 -0.75000000 1 " ZnZrRh2,agm002384764,0.1195236266508086,230.6297209750556,193.20811090130647,2.9104292291709124e-40,"# generated using pymatgen data_ZrZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16567822 _cell_length_b 4.16567822 _cell_length_c 3.44629892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnRh2 _chemical_formula_sum 'Zr1 Zn1 Rh2' _cell_volume 59.80319450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.50000000 1 " NbMo5W2,agm003471476,0.3024785528639515,274.2191318464666,253.2788622135503,0.133826171216254,"# generated using pymatgen data_NbMo5W2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46060133 _cell_length_b 5.46060133 _cell_length_c 5.46060133 _cell_angle_alpha 109.53682622 _cell_angle_beta 70.56157219 _cell_angle_gamma 70.56157219 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo5W2 _chemical_formula_sum 'Nb1 Mo5 W2' _cell_volume 125.34271364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.50000000 0.00000000 1 Mo Mo4 1 -0.50000000 0.50000000 0.50000000 1 Mo Mo5 1 0.00000000 0.49999990 0.49999990 1 W W6 1 -0.50000000 0.50000000 -0.00000000 1 W W7 1 0.50000000 0.00000000 -0.50000000 1 " SiNiPt,agm003160312,0.2093662241488014,296.8603339995183,197.8019794278777,0.0003569378053203,"# generated using pymatgen data_SiNiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87408296 _cell_length_b 3.87408296 _cell_length_c 3.87408296 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiNiPt _chemical_formula_sum 'Si1 Ni1 Pt1' _cell_volume 41.11419123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.50000000 1.50000000 -0.50000000 1 " Mo6Os2Ru4,subst108976,0.8579629503539625,213.1311761176728,191.02231203743597,10.756124519191811,"# generated using pymatgen data_Mo3OsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75615252 _cell_length_b 4.72592585 _cell_length_c 13.30350231 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3OsRu2 _chemical_formula_sum 'Mo6 Os2 Ru4' _cell_volume 173.28307271 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.98484995 0.75000000 1 Mo Mo1 1 0.00000000 0.33289196 0.91818558 1 Mo Mo2 1 0.00000000 0.66710804 0.41818558 1 Mo Mo3 1 0.00000000 0.66710804 0.08181442 1 Mo Mo4 1 0.00000000 0.01515005 0.25000000 1 Mo Mo5 1 1.00000000 0.33289196 0.58181442 1 Os Os6 1 0.50000000 0.48399087 0.75000000 1 Os Os7 1 0.50000000 0.51600913 0.25000000 1 Ru Ru8 1 0.50000000 0.82954436 0.91568710 1 Ru Ru9 1 0.50000000 0.82954436 0.58431290 1 Ru Ru10 1 0.50000000 0.17045564 0.08431290 1 Ru Ru11 1 0.50000000 0.17045564 0.41568710 1 " HW,agm003184942,0.4921109364281849,518.3398325188584,254.28019867633444,2.9723780910289914,"# generated using pymatgen data_HW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91520390 _cell_length_b 2.91520288 _cell_length_c 4.73207267 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HW _chemical_formula_sum 'H2 W2' _cell_volume 34.82729205 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.50000012 1 W W2 1 0.33333351 0.66666701 0.25000003 1 W W3 1 0.66666672 0.33333345 0.75000015 1 " AsYZr,agm001021888,0.3693905460594965,212.9913215961753,185.3835703621613,0.4846945103320068,"# generated using pymatgen data_YZrAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07584774 _cell_length_b 4.07584774 _cell_length_c 7.81878432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrAs _chemical_formula_sum 'Y2 Zr2 As2' _cell_volume 129.88982692 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85700464 1 Y Y1 1 0.50000000 0.00000000 0.14299510 1 Zr Zr2 1 0.50000000 0.50000000 0.49999990 1 Zr Zr3 1 0.00000000 0.00000000 0.49999990 1 As As4 1 0.00000000 0.50000000 0.24039809 1 As As5 1 0.50000000 0.00000000 0.75960170 1 " Re7Tc,subst1445257,0.910024685530533,190.4941302899764,178.89844928969995,11.210709839194326,"# generated using pymatgen data_Re7Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48624330 _cell_length_b 5.48624330 _cell_length_c 5.48624330 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re7Tc _chemical_formula_sum 'Re7 Tc1' _cell_volume 116.76433005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc7 1 0.00000000 0.00000000 0.00000000 1 " NV2Ga,agm005117517,0.3539276540695517,504.3445014645767,387.6019028577132,0.7568845221303058,"# generated using pymatgen data_V2GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62821622 _cell_length_b 6.62821661 _cell_length_c 6.62821622 _cell_angle_alpha 24.81238027 _cell_angle_beta 24.81240781 _cell_angle_gamma 24.81238027 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GaN _chemical_formula_sum 'V2 Ga1 N1' _cell_volume 45.10472600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94235054 0.94234674 0.94235054 1 V V1 1 0.72391895 0.72391603 0.72391895 1 Ga Ga2 1 0.50066742 0.50066540 0.50066742 1 N N3 1 0.33309760 0.33309626 0.33309760 1 " Cr2IrOs,subst515456,0.9902893363473876,232.36207313716548,194.38249177116916,14.19824732416643,"# generated using pymatgen data_Cr2IrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74296452 _cell_length_b 3.74296452 _cell_length_c 3.64345760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2IrOs _chemical_formula_sum 'Cr2 Ir1 Os1' _cell_volume 51.04405182 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 0.50000000 0.50000000 0.00000000 1 Ir Ir2 1 0.50000000 0.00000000 0.50000000 1 Os Os3 1 0.00000000 0.50000000 0.50000000 1 " Pd2Ti6,subst49263,0.6495761488828812,238.62970468654612,206.29396888287616,6.1149272609986935,"# generated using pymatgen data_Ti3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99603166 _cell_length_b 4.99603166 _cell_length_c 4.99603166 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Pd _chemical_formula_sum 'Ti6 Pd2' _cell_volume 124.70261069 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Ti Ti1 1 0.50000000 0.25000000 0.00000000 1 Ti Ti2 1 0.75000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.25000000 1 Ti Ti4 1 0.50000000 0.75000000 0.00000000 1 Ti Ti5 1 0.25000000 0.00000000 0.50000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 " Nb2RuAu,agm001242505,0.5462816095348741,211.0990505350913,184.2635215601326,3.1874563250670622,"# generated using pymatgen data_Nb2RuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99693472 _cell_length_b 3.99693472 _cell_length_c 3.99904510 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2RuAu _chemical_formula_sum 'Nb2 Ru1 Au1' _cell_volume 63.88669378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.50000000 0.50000000 0.49999990 1 Au Au3 1 0.00000000 0.00000000 0.49999990 1 " Mn4MoOs,agm003202404,0.4332333514579382,317.33595644786845,276.69744787564514,1.80870774141035,"# generated using pymatgen data_Mn4MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62602938 _cell_length_b 4.62602938 _cell_length_c 4.62602938 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4MoOs _chemical_formula_sum 'Mn4 Mo1 Os1' _cell_volume 70.00195374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62924710 0.12358430 0.12358430 1 Mn Mn1 1 0.12358430 0.12358430 0.12358430 1 Mn Mn2 1 0.12358430 0.12358430 0.62924710 1 Mn Mn3 1 0.12358430 0.62924710 0.12358430 1 Mo Mo4 1 0.50000000 0.50000000 0.50000000 1 Os Os5 1 0.75000000 0.75000000 0.75000000 1 " Be4CuIr,agm003199425,0.5087187160750624,511.3092741563897,326.75696400173206,4.359487982759989,"# generated using pymatgen data_Be4CuIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26471579 _cell_length_b 4.26471579 _cell_length_c 4.26471579 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4CuIr _chemical_formula_sum 'Be4 Cu1 Ir1' _cell_volume 54.84730408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62491980 0.62491980 0.62491980 1 Be Be1 1 0.62491980 0.62491980 0.12524060 1 Be Be2 1 0.62491980 0.12524060 0.62491980 1 Be Be3 1 0.12524060 0.62491980 0.62491980 1 Cu Cu4 1 0.25000000 0.25000000 0.25000000 1 Ir Ir5 1 0.00000000 0.00000000 0.00000000 1 " Rh2LuPt,agm001221009,0.3574333809602423,190.20455182675616,174.59676931378186,0.3649585747413332,"# generated using pymatgen data_LuPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99746337 _cell_length_b 3.99746337 _cell_length_c 3.92028834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuPtRh2 _chemical_formula_sum 'Lu1 Pt1 Rh2' _cell_volume 62.64508416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Pt Pt1 1 0.00000000 0.00000000 0.49999990 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 " Al5CoHf,agm002134228,0.2332185632872067,324.1608272756071,264.5466913462473,0.0045301033346512,"# generated using pymatgen data_HfAl5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06617333 _cell_length_b 4.06617333 _cell_length_c 6.62611813 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl5Co _chemical_formula_sum 'Hf1 Al5 Co1' _cell_volume 109.55468357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.30483060 1 Al Al2 1 0.00000000 0.50000000 0.69516965 1 Al Al3 1 0.50000000 0.00000000 0.30483060 1 Al Al4 1 0.50000000 0.00000000 0.69516965 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.50000012 1 " NOTi2,agm005103370,0.9212556912212818,439.0581908686442,369.41208020569394,23.8263719832384,"# generated using pymatgen data_Ti2NO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43331724 _cell_length_b 5.43331619 _cell_length_c 5.43331724 _cell_angle_alpha 31.09960760 _cell_angle_beta 31.09961750 _cell_angle_gamma 31.09960760 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NO _chemical_formula_sum 'Ti2 N1 O1' _cell_volume 37.96897843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07656026 0.07656050 0.07656026 1 Ti Ti1 1 0.25839324 0.25839408 0.25839324 1 N N2 1 0.66763799 0.66764015 0.66763799 1 O O3 1 0.49743031 0.49743192 0.49743031 1 " HMo2Ru,agm005106618,0.8632833635964942,366.0125372893348,225.5823047812435,13.0078939930052,"# generated using pymatgen data_Mo2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99894603 _cell_length_b 6.99894738 _cell_length_c 6.99894603 _cell_angle_alpha 23.00449533 _cell_angle_beta 23.00446332 _cell_angle_gamma 23.00449533 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2HRu _chemical_formula_sum 'Mo2 H1 Ru1' _cell_volume 45.95548781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.06120859 0.06120833 0.06120859 1 Mo Mo1 1 0.27176717 0.27176599 0.27176717 1 H H2 1 0.66845332 0.66845041 0.66845332 1 Ru Ru3 1 0.49859039 0.49858823 0.49859039 1 " AsGeNb6,subst15561,0.9841052371173298,223.2252593441625,203.07252305615253,14.597617398139285,"# generated using pymatgen data_Nb6GeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09929492 _cell_length_b 5.09929492 _cell_length_c 5.09929492 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GeAs _chemical_formula_sum 'Nb6 Ge1 As1' _cell_volume 132.59599019 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75062357 1 Nb Nb1 1 0.50000000 0.24937643 0.00000000 1 Nb Nb2 1 0.75062357 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24937643 1 Nb Nb4 1 0.50000000 0.75062357 0.00000000 1 Nb Nb5 1 0.24937643 0.00000000 0.50000000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 As As7 1 0.00000000 0.00000000 0.00000000 1 " Sc2NiZr,agm003183704,0.7325946716071774,181.67814640430055,157.56711996292947,6.342664125748626,"# generated using pymatgen data_ZrSc2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17879236 _cell_length_b 3.17879236 _cell_length_c 7.53668146 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Ni _chemical_formula_sum 'Zr1 Sc2 Ni1' _cell_volume 76.15606251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.70210188 1 Sc Sc2 1 0.00000000 0.00000000 0.29789837 1 Ni Ni3 1 0.50000000 0.50000000 0.50000008 1 " LiGePt2,agm001211831,0.3134178330154575,188.6562011522098,135.72349083778954,0.1000829444109905,"# generated using pymatgen data_LiGePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92838193 _cell_length_b 3.92838193 _cell_length_c 3.54320408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGePt2 _chemical_formula_sum 'Li1 Ge1 Pt2' _cell_volume 54.67937950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Ge Ge1 1 0.00000000 0.00000000 0.50000011 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " AlNb6W,agm003768058,0.5503394185241105,237.53273382646267,214.5374224240101,3.805117543883002,"# generated using pymatgen data_Nb6AlW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15471042 _cell_length_b 5.15471042 _cell_length_c 5.15471042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlW _chemical_formula_sum 'Nb6 Al1 W1' _cell_volume 136.96601457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24594990 1 Nb Nb1 1 0.75405010 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24594990 0.00000000 1 Nb Nb3 1 0.24594990 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75405010 1 Nb Nb5 1 0.50000000 0.75405010 0.00000000 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 W W7 1 0.00000000 0.00000000 0.00000000 1 " FeZr2,agm002212635,0.6325006951702622,205.25824078670956,176.83057693855815,4.864999406575365,"# generated using pymatgen data_Zr2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20316918 _cell_length_b 5.20316918 _cell_length_c 5.20316918 _cell_angle_alpha 114.35561008 _cell_angle_beta 72.91436857 _cell_angle_gamma 72.91436857 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Fe _chemical_formula_sum 'Zr4 Fe2' _cell_volume 107.84189784 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32073597 0.17926337 1 Zr Zr1 1 -0.50000000 0.67926370 -0.17926370 1 Zr Zr2 1 -0.14147260 0.82073597 0.32073597 1 Zr Zr3 1 0.14147260 0.17926370 -0.32073630 1 Fe Fe4 1 0.00000000 0.24999989 0.24999989 1 Fe Fe5 1 0.00000000 0.74999956 0.74999956 1 " ZrNbTc2,agm001149979,0.2945505374938685,266.9799338640558,252.1923398202073,0.1022526652097966,"# generated using pymatgen data_ZrNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19346168 _cell_length_b 3.19346168 _cell_length_c 6.43028419 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbTc2 _chemical_formula_sum 'Zr1 Nb1 Tc2' _cell_volume 65.57730829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.76021669 1 Tc Tc3 1 0.00000000 0.00000000 0.23978356 1 " PNiRu,agm003160702,0.2876039329835402,301.481451294156,228.9343272978649,0.0723151056899778,"# generated using pymatgen data_NiPRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76886669 _cell_length_b 3.76886669 _cell_length_c 3.76886669 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiPRu _chemical_formula_sum 'Ni1 P1 Ru1' _cell_volume 37.85448387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 P P1 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 " V2CoNi,agm001135422,0.5354909918292666,284.8521041027902,253.95993397786864,4.090348781157537,"# generated using pymatgen data_V2CoNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51314300 _cell_length_b 2.51314300 _cell_length_c 7.18293463 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CoNi _chemical_formula_sum 'V2 Co1 Ni1' _cell_volume 45.36660867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75717654 1 V V1 1 0.00000000 0.00000000 0.24282339 1 Co Co2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.50000000 0.49999997 1 " Be2KAs2,agm002911754,0.5189636273816348,408.82793680826114,254.64705328765368,3.668484754246661,"# generated using pymatgen data_K(BeAs)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.65727566 _cell_length_b 7.65727566 _cell_length_c 7.65727566 _cell_angle_alpha 38.78342388 _cell_angle_beta 27.15694528 _cell_angle_gamma 27.15694528 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(BeAs)2 _chemical_formula_sum 'K1 Be2 As2' _cell_volume 93.37485449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Be Be1 1 0.50000000 0.75000012 0.25000012 1 Be Be2 1 0.50000000 0.25000012 0.75000012 1 As As3 1 0.00000000 0.65098889 0.65098889 1 As As4 1 0.00000000 0.34901128 0.34901128 1 " MgNiRhIn,agm001358495,0.162859944564504,209.11517971391729,163.88631978695966,1.5227007160833637e-08,"# generated using pymatgen data_MgInNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38427644 _cell_length_b 4.38427644 _cell_length_c 4.38427644 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgInNiRh _chemical_formula_sum 'Mg1 In1 Ni1 Rh1' _cell_volume 59.59074177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 In In1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " HPScNi,agm005203713,0.3838443942247811,565.8320205512956,344.20957141660296,1.1513399686213652,"# generated using pymatgen data_ScNiPH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63006834 _cell_length_b 3.63006834 _cell_length_c 6.61966919 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiPH _chemical_formula_sum 'Sc2 Ni2 P2 H2' _cell_volume 87.23000313 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65403374 1 Sc Sc1 1 0.00000000 0.50000000 0.34596609 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 P P4 1 0.00000000 0.50000000 0.80141541 1 P P5 1 0.50000000 0.00000000 0.19858442 1 H H6 1 0.00000000 0.00000000 0.49999989 1 H H7 1 0.50000000 0.50000000 0.49999989 1 " Ti3Ni,agm002190774,1.081859304979926,209.6969205762646,159.3378093581898,13.454465262344348,"# generated using pymatgen data_Ti3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87429678 _cell_length_b 4.87429678 _cell_length_c 4.87429678 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ni _chemical_formula_sum 'Ti6 Ni2' _cell_volume 115.80729139 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Ti Ti1 1 0.50000000 0.75000000 0.00000000 1 Ti Ti2 1 0.25000000 0.00000000 0.50000000 1 Ti Ti3 1 0.75000000 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.25000000 1 Ti Ti5 1 0.00000000 0.50000000 0.75000000 1 Ni Ni6 1 0.50000000 0.50000000 0.50000000 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 " LiZrPt2,agm003618550,0.2261288429785987,238.5485836236548,156.8909259817223,0.0015121661676858,"# generated using pymatgen data_LiZrPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71719474 _cell_length_b 4.71719474 _cell_length_c 4.71719474 _cell_angle_alpha 75.54886611 _cell_angle_beta 51.33417078 _cell_angle_gamma 51.33417078 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrPt2 _chemical_formula_sum 'Li1 Zr1 Pt2' _cell_volume 62.26346664 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 0.50000011 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.25000016 0.75000016 1 Pt Pt3 1 0.50000000 0.75000016 0.25000016 1 " CONb2,agm002047565,0.3125323978634847,453.12441363412586,339.333680696225,0.2438734969830112,"# generated using pymatgen data_Nb2CO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13767688 _cell_length_b 3.13767578 _cell_length_c 5.65030029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CO _chemical_formula_sum 'Nb2 C1 O1' _cell_volume 48.17463066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.88170026 1 Nb Nb1 1 0.33333351 0.66666701 0.46305796 1 C C2 1 0.00000000 0.00000000 0.68311453 1 O O3 1 0.66666672 0.33333345 0.25410783 1 " Ni2RuRh,agm003183591,0.2542862611171573,287.74633353231104,270.3558313384411,0.0184539609038222,"# generated using pymatgen data_Ni2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49659203 _cell_length_b 4.49659203 _cell_length_c 4.49659203 _cell_angle_alpha 68.62758244 _cell_angle_beta 46.98308331 _cell_angle_gamma 46.98308331 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2RuRh _chemical_formula_sum 'Ni2 Ru1 Rh1' _cell_volume 47.72822173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 -0.50000000 0.75000000 0.25000000 1 Ru Ru2 1 0.50000000 0.25000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.50000000 0.50000000 1 " Cr4IrRe,subst519098,0.6184948360916753,339.98699534282264,300.450614240896,7.74137277257141,"# generated using pymatgen data_Cr4ReIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68249403 _cell_length_b 4.68249403 _cell_length_c 4.68249403 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4ReIr _chemical_formula_sum 'Cr4 Re1 Ir1' _cell_volume 72.59666986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12271472 0.62576143 0.62576143 1 Cr Cr1 1 0.62576143 0.62576143 0.62576143 1 Cr Cr2 1 0.62576143 0.12271472 0.62576143 1 Cr Cr3 1 0.62576143 0.62576143 0.12271472 1 Ir Ir4 1 0.25000000 0.25000000 0.25000000 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " PAsZr2,agm005120799,0.119821207682156,317.60515281813014,264.7323535546668,3.3897112702416327e-39,"# generated using pymatgen data_Zr2AsP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77409742 _cell_length_b 6.77409583 _cell_length_c 6.77409742 _cell_angle_alpha 31.54051403 _cell_angle_beta 31.54053603 _cell_angle_gamma 31.54051403 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AsP _chemical_formula_sum 'Zr2 As1 P1' _cell_volume 75.52112260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92514760 0.92515055 0.92514760 1 Zr Zr1 1 0.74129142 0.74129378 0.74129142 1 As As2 1 0.50078088 0.50078247 0.50078088 1 P P3 1 0.33278022 0.33278128 0.33278022 1 " TiTc2Hf,agm002191465,0.4250914191817722,257.7849215932103,231.67813263778123,1.3745026600728818,"# generated using pymatgen data_HfTiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45520915 _cell_length_b 4.45520915 _cell_length_c 4.45520915 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiTc2 _chemical_formula_sum 'Hf1 Ti1 Tc2' _cell_volume 62.53012459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc3 1 -0.25000000 0.75000000 -0.25000000 1 " CSNb2,agm003260450,0.7461398997798412,350.37635001788334,258.2920178874761,10.90244066274638,"# generated using pymatgen data_Nb2CS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27030668 _cell_length_b 3.27030554 _cell_length_c 11.55911480 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CS _chemical_formula_sum 'Nb4 C2 S2' _cell_volume 107.06116612 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.40379701 1 Nb Nb1 1 0.66666672 0.33333345 0.90379701 1 Nb Nb2 1 0.66666672 0.33333345 0.59620301 1 Nb Nb3 1 0.33333351 0.66666701 0.09620301 1 C C4 1 0.00000000 0.00000000 0.50000003 1 C C5 1 0.00000000 0.00000000 0.00000000 1 S S6 1 0.66666672 0.33333345 0.25000000 1 S S7 1 0.33333351 0.66666701 0.75000003 1 " HCrMoOs2,subst528101,0.9162035487755374,285.5817016164545,205.78784738800303,13.225466708269888,"# generated using pymatgen data_CrMoHOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86060064 _cell_length_b 3.86060064 _cell_length_c 3.81870868 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMoHOs2 _chemical_formula_sum 'Cr1 Mo1 Os2 H1' _cell_volume 56.91494037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ZrRu2Ta,agm002247352,0.8063112159486486,193.01183483296907,179.55031540572,8.90729287290199,"# generated using pymatgen data_ZrTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50082752 _cell_length_b 4.50082752 _cell_length_c 4.50082752 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaRu2 _chemical_formula_sum 'Zr1 Ta1 Ru2' _cell_volume 64.47065951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " HAl2CoOs,agm001663206,0.1594061744786686,671.7009706452993,335.8929335758326,7.492485376022644e-09,"# generated using pymatgen data_Al2CoHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10960555 _cell_length_b 4.10960555 _cell_length_c 3.09796450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoHOs _chemical_formula_sum 'Al2 Co1 H1 Os1' _cell_volume 52.32108169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 0.00000000 0.00000000 0.50000013 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.50000000 0.50000000 0.50000013 1 " Zr2TcRu,agm003189788,0.276258331940268,244.7479894536305,227.35586648555653,0.045565498683497,"# generated using pymatgen data_Zr2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23492695 _cell_length_b 3.23492695 _cell_length_c 6.50080892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcRu _chemical_formula_sum 'Zr2 Tc1 Ru1' _cell_volume 68.02935559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74852294 1 Zr Zr1 1 0.00000000 0.00000000 0.25147716 1 Tc Tc2 1 0.50000000 0.50000000 0.50000005 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " MnNb2Ru,agm002701848,1.352527192772557,187.9557493810479,159.20495015825475,18.03470138015321,"# generated using pymatgen data_MnNb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36827667 _cell_length_b 4.36827667 _cell_length_c 4.36827667 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb2Ru _chemical_formula_sum 'Mn1 Nb2 Ru1' _cell_volume 58.94071697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.25000000 0.25000000 0.25000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " ZnRh,agm002193777,0.2306807002124901,193.33945330626025,166.665934489798,0.0023400895619358,"# generated using pymatgen data_ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97304403 _cell_length_b 2.97304403 _cell_length_c 2.97304403 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRh _chemical_formula_sum 'Zn1 Rh1' _cell_volume 26.27870884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.50000000 0.50000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 " MgScZnGa,agm001359957,0.2543097549759681,231.7195405489836,189.2738308590672,0.0129453477117404,"# generated using pymatgen data_MgScZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62955682 _cell_length_b 4.62955682 _cell_length_c 4.62955682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScZnGa _chemical_formula_sum 'Mg1 Sc1 Zn1 Ga1' _cell_volume 70.16220955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.50000000 1.50000000 -0.50000000 1 Zn Zn2 1 -0.25000000 0.75000000 -0.25000000 1 Ga Ga3 1 -0.75000000 2.25000000 -0.75000000 1 " Mn4WZr,subst234722,1.1861750399409838,232.8744168854276,195.1179794733714,18.689223345376647,"# generated using pymatgen data_ZrMn4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77756734 _cell_length_b 4.77756734 _cell_length_c 4.77756734 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMn4W _chemical_formula_sum 'Zr1 Mn4 W1' _cell_volume 77.10906790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37456840 0.37456840 0.37456840 1 Mn Mn1 1 0.37456840 0.87629581 0.37456840 1 Mn Mn2 1 0.37456840 0.37456840 0.87629581 1 Mn Mn3 1 0.87629581 0.37456840 0.37456840 1 W W4 1 0.75000000 0.75000000 0.75000000 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 " MgRh2Cd,agm002221026,0.3477660887182263,157.60531106778552,118.72043009489964,0.2041775756101881,"# generated using pymatgen data_MgCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13384722 _cell_length_b 3.13384722 _cell_length_c 6.25233860 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCdRh2 _chemical_formula_sum 'Mg1 Cd1 Rh2' _cell_volume 61.40420755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000010 1 Rh Rh2 1 0.50000000 0.50000000 0.23934239 1 Rh Rh3 1 0.50000000 0.50000000 0.76065781 1 " AlTcHf2,agm001155907,0.1887836605695496,230.2314937864609,183.62500820198528,1.6630733825698762e-05,"# generated using pymatgen data_Hf2AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30841009 _cell_length_b 3.30841009 _cell_length_c 6.42270252 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2AlTc _chemical_formula_sum 'Hf2 Al1 Tc1' _cell_volume 70.30018685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76296815 1 Hf Hf1 1 0.00000000 0.00000000 0.23703196 1 Al Al2 1 0.50000000 0.50000000 0.50000005 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " BeFeCoGe,agm001289552,0.1606351856769591,345.63051718723705,291.42546576632225,1.1026044890580888e-08,"# generated using pymatgen data_BeFeCoGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84315359 _cell_length_b 3.84315359 _cell_length_c 3.84315359 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeFeCoGe _chemical_formula_sum 'Be1 Fe1 Co1 Ge1' _cell_volume 40.13730668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 -0.50000000 1.50000000 -0.50000000 1 Ge Ge3 1 -0.75000000 2.25000000 -0.75000000 1 " Zr2RuRe,agm003184291,0.3128628273082476,228.3077704394093,207.80084767612297,0.1506010283319761,"# generated using pymatgen data_Zr2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24019544 _cell_length_b 3.24019544 _cell_length_c 6.53172205 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ReRu _chemical_formula_sum 'Zr2 Re1 Ru1' _cell_volume 68.57567777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74998948 1 Zr Zr1 1 0.00000000 0.00000000 0.25001067 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000005 1 " NaAl4Ca,agm001180375,0.4961475576679073,290.8617958774142,266.3146207440566,3.2030429889906773,"# generated using pymatgen data_NaCaAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59309987 _cell_length_b 5.59309987 _cell_length_c 5.59309987 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCaAl4 _chemical_formula_sum 'Na1 Ca1 Al4' _cell_volume 123.72080143 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 -0.75000000 2.25000000 -0.75000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.87558940 1.62519660 -0.37480360 1 Al Al3 1 -0.37480360 1.12441080 -0.37480360 1 Al Al4 1 -0.37480360 1.62519660 -0.87558940 1 Al Al5 1 -0.37480360 1.62519660 -0.37480360 1 " ZnRh2Re,agm003192941,0.3478119747934806,222.6627236455774,203.6383544004108,0.3500460129515801,"# generated using pymatgen data_ZnReRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75357890 _cell_length_b 2.75357890 _cell_length_c 7.16462504 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnReRh2 _chemical_formula_sum 'Zn1 Re1 Rh2' _cell_volume 54.32359659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.75090813 1 Rh Rh3 1 0.00000000 0.00000000 0.24909194 1 " Si2Tc2La,agm002946251,0.699523362647694,221.30279859528105,160.79266355960172,5.813502746334101,"# generated using pymatgen data_La(SiTc)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92314559 _cell_length_b 5.92314559 _cell_length_c 5.92314559 _cell_angle_alpha 59.56703733 _cell_angle_beta 41.12600540 _cell_angle_gamma 41.12600540 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(SiTc)2 _chemical_formula_sum 'La1 Si2 Tc2' _cell_volume 89.00039910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62864601 0.62864601 1 Si Si2 1 0.00000000 0.37135419 0.37135419 1 Tc Tc3 1 0.50000000 0.75000016 0.25000016 1 Tc Tc4 1 0.50000000 0.25000016 0.75000016 1 " Sc2CuRu,agm003626122,0.2362303986634697,255.1754360340476,216.62679052717928,0.004646329482653,"# generated using pymatgen data_Sc2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50294204 _cell_length_b 4.50294204 _cell_length_c 4.50294204 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuRu _chemical_formula_sum 'Sc2 Cu1 Ru1' _cell_volume 64.56156842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Rh2TaAu,agm001221176,0.121954870130049,217.54654347217232,195.35195178194397,1.014591981692245e-33,"# generated using pymatgen data_TaRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02607016 _cell_length_b 4.02607016 _cell_length_c 3.70814750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRh2Au _chemical_formula_sum 'Ta1 Rh2 Au1' _cell_volume 60.10625636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Rh Rh1 1 0.00000000 0.50000000 0.00000000 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.00000000 0.00000000 0.50000011 1 " S2KHf,agm002236680,0.8559421855204922,170.12203403682258,99.34182444704538,5.636881724973906,"# generated using pymatgen data_KHfS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63594467 _cell_length_b 7.63594664 _cell_length_c 7.63594467 _cell_angle_alpha 27.69297189 _cell_angle_beta 27.69293115 _cell_angle_gamma 27.69297189 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHfS2 _chemical_formula_sum 'K1 Hf1 S2' _cell_volume 84.89678239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000040 0.49999859 0.50000040 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.26632483 0.26632387 0.26632483 1 S S3 1 0.73367596 0.73367330 0.73367596 1 " C2TiV,agm003185337,0.4885407905990626,592.7427446262747,471.3703701294018,5.334275375134612,"# generated using pymatgen data_TiVC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15391554 _cell_length_b 5.15391592 _cell_length_c 5.15391554 _cell_angle_alpha 33.47032695 _cell_angle_beta 33.47030570 _cell_angle_gamma 33.47032695 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVC2 _chemical_formula_sum 'Ti1 V1 C2' _cell_volume 37.08443128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000018 0.50000018 0.50000018 1 V V1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.25312060 0.25312060 0.25312060 1 C C3 1 0.74687976 0.74687976 0.74687976 1 " CrMoW2,agm003176988,0.3218042675738268,290.7546113819824,259.74926071214423,0.2411802626485119,"# generated using pymatgen data_CrMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07460742 _cell_length_b 3.07460742 _cell_length_c 6.14814796 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMoW2 _chemical_formula_sum 'Cr1 Mo1 W2' _cell_volume 58.11973876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000010 1 W W2 1 0.00000000 0.00000000 0.75907755 1 W W3 1 0.00000000 0.00000000 0.24092270 1 " AlZn2Hf,agm001197983,0.2374522042447631,227.46054655331832,188.18578526196896,0.0044099786023971,"# generated using pymatgen data_HfAlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97948034 _cell_length_b 3.97948034 _cell_length_c 4.00072679 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlZn2 _chemical_formula_sum 'Hf1 Al1 Zn2' _cell_volume 63.35656474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Al Al1 1 0.50000000 0.50000000 0.49999990 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " NaMgTl2,agm002708898,0.6703536553533933,108.0893299649118,69.5490351442561,2.256893275259697,"# generated using pymatgen data_NaMgTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19906196 _cell_length_b 5.19906196 _cell_length_c 5.19906196 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgTl2 _chemical_formula_sum 'Na1 Mg1 Tl2' _cell_volume 99.37107326 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 0.75000000 0.75000000 0.75000000 1 Tl Tl3 1 0.25000000 0.25000000 0.25000000 1 " H5Ca2Ni,agm002216055,0.3786541474491248,1014.5232829358836,664.7310809432037,2.0422813364053494,"# generated using pymatgen data_Ca2NiH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92920280 _cell_length_b 4.92920280 _cell_length_c 4.92920280 _cell_angle_alpha 88.72767020 _cell_angle_beta 59.26272137 _cell_angle_gamma 59.26272137 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2NiH5 _chemical_formula_sum 'Ca2 Ni1 H5' _cell_volume 83.72053315 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74991860 0.24991860 1 Ca Ca1 1 0.50000000 0.24991860 -0.25008140 1 Ni Ni2 1 0.00000000 0.98675196 0.98675196 1 H H3 1 0.54263840 0.23697003 0.23697003 1 H H4 1 0.00000000 0.23697010 -0.22039150 1 H H5 1 0.00000000 0.77960843 0.23697003 1 H H6 1 -0.54263840 0.77960843 0.77960843 1 H H7 1 0.00000000 0.75711549 0.75711549 1 " NbTaReOs,agm001391460,0.707179744569467,205.56222946128332,186.71393783284825,6.891798310951496,"# generated using pymatgen data_TaNbReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47158573 _cell_length_b 4.47158573 _cell_length_c 4.47158573 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbReOs _chemical_formula_sum 'Ta1 Nb1 Re1 Os1' _cell_volume 63.22221185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Re Re2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " H2CaPd,agm003186982,0.3694969385097031,846.0508451074087,454.4532247444147,1.192952236847716,"# generated using pymatgen data_CaH2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68227855 _cell_length_b 3.68227855 _cell_length_c 3.45516297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH2Pd _chemical_formula_sum 'Ca1 H2 Pd1' _cell_volume 46.84916036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 H H1 1 0.50000000 0.00000000 0.00000000 1 H H2 1 0.00000000 0.50000000 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " FeHf2Re,agm001204962,0.240191885543891,227.47314154075409,209.86882189165627,0.0059590089341819,"# generated using pymatgen data_Hf2FeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49916993 _cell_length_b 4.49916993 _cell_length_c 3.17839811 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2FeRe _chemical_formula_sum 'Hf2 Fe1 Re1' _cell_volume 64.33881924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe2 1 0.00000000 0.00000000 0.50000014 1 Re Re3 1 0.50000000 0.50000000 0.50000014 1 " Tc2W2,subst1299232,1.105530877423919,200.5161104897302,180.56785721011704,15.560097619333288,"# generated using pymatgen data_TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71632615 _cell_length_b 4.36532027 _cell_length_c 5.12882995 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.03821994 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcW _chemical_formula_sum 'Tc2 W2' _cell_volume 59.69067504 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65590094 0.25000000 0.36680686 1 Tc Tc1 1 0.34409906 0.75000000 0.63319314 1 W W2 1 0.11384506 0.25000000 0.86757873 1 W W3 1 0.88615494 0.75000000 0.13242127 1 " GaZrRu2,agm002213813,0.3820482572993874,225.94903268497055,204.7470769871626,0.6636102114727553,"# generated using pymatgen data_ZrGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40239222 _cell_length_b 4.40239222 _cell_length_c 4.40239222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaRu2 _chemical_formula_sum 'Zr1 Ga1 Ru2' _cell_volume 60.33248311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " V2Re,agm002323050,0.1736994560717466,362.86488588535445,326.3251665326179,1.0287537531836931e-06,"# generated using pymatgen data_V2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95609891 _cell_length_b 4.95609891 _cell_length_c 4.95609891 _cell_angle_alpha 50.43934952 _cell_angle_beta 35.07033342 _cell_angle_gamma 35.07033342 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Re _chemical_formula_sum 'V2 Re1' _cell_volume 39.98967647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66672672 0.66672672 1 V V1 1 0.00000000 0.33327331 0.33327331 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " In3La,agm003185314,0.4040219319172646,135.10317554067126,118.50854725296855,0.5346725923488966,"# generated using pymatgen data_LaIn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70614384 _cell_length_b 4.70614384 _cell_length_c 4.70614384 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIn3 _chemical_formula_sum 'La1 In3' _cell_volume 104.23068461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.00000000 0.50000000 0.50000000 1 In In2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.50000000 0.50000000 0.00000000 1 " Mo3Ru3,subst745918,1.168134887868016,198.9393096766262,171.27572257452786,16.025429248301872,"# generated using pymatgen data_MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77625601 _cell_length_b 4.70479884 _cell_length_c 6.76340582 _cell_angle_alpha 76.74107316 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu _chemical_formula_sum 'Mo3 Ru3' _cell_volume 85.98687528 _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 Mo Mo0 1 0.00000000 0.23721210 0.33000330 1 Mo Mo1 1 1.00000000 0.00000100 -0.00000000 1 Mo Mo2 1 1.00000000 0.76278690 0.66999670 1 Ru Ru3 1 0.50000000 0.50000100 1.00000000 1 Ru Ru4 1 0.50000000 0.73747806 0.33802120 1 Ru Ru5 1 0.50000000 0.26252094 0.66197880 1 " BRh2Au,agm005110796,0.3820240127219498,272.4118738710801,152.61380467470556,0.4957653223091125,"# generated using pymatgen data_BRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39951337 _cell_length_b 7.39951268 _cell_length_c 7.39951337 _cell_angle_alpha 22.37439449 _cell_angle_beta 22.37438521 _cell_angle_gamma 22.37439449 _symmetry_Int_Tables_number 1 _chemical_formula_structural BRh2Au _chemical_formula_sum 'B1 Rh2 Au1' _cell_volume 51.48607657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33354527 0.33354676 0.33354527 1 Rh Rh1 1 0.94099802 0.94100222 0.94099802 1 Rh Rh2 1 0.72599984 0.72600309 0.72599984 1 Au Au3 1 0.49945099 0.49945322 0.49945099 1 " ZrRu2Lu,agm001234066,0.1568455544227398,218.15135314341435,198.03081175726948,1.3504163359087471e-09,"# generated using pymatgen data_LuZrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60220867 _cell_length_b 4.60220867 _cell_length_c 3.25373852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrRu2 _chemical_formula_sum 'Lu1 Zr1 Ru2' _cell_volume 68.91523821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 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 " AlTi,agm002055630,0.2361180758157304,333.79525417483154,297.7738330136493,0.0063332868242592,"# generated using pymatgen data_TiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13804697 _cell_length_b 5.13804697 _cell_length_c 5.13804697 _cell_angle_alpha 63.46563554 _cell_angle_beta 43.66680919 _cell_angle_gamma 43.66680919 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl _chemical_formula_sum 'Ti2 Al2' _cell_volume 63.82741088 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.25000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.25000000 -0.25000000 1 Al Al3 1 0.00000000 0.50000000 0.50000000 1 " Rh7Hf,agm002308805,0.3477983862994325,250.93357543969432,239.5195907812416,0.411411874186859,"# generated using pymatgen data_HfRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42722263 _cell_length_b 5.42722263 _cell_length_c 5.42722263 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfRh7 _chemical_formula_sum 'Hf1 Rh7' _cell_volume 113.03629478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " Nb5In,agm003299147,0.5607182112792531,217.66976003015932,184.1502905257276,3.4868430025091994,"# generated using pymatgen data_Nb5In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37785348 _cell_length_b 3.37785348 _cell_length_c 9.51392700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5In _chemical_formula_sum 'Nb5 In1' _cell_volume 108.55289998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67665954 1 Nb Nb1 1 0.50000000 0.50000000 0.83086755 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.50000000 0.50000000 0.16913242 1 Nb Nb4 1 0.00000000 0.00000000 0.32334042 1 In In5 1 0.50000000 0.50000000 0.49999996 1 " CrRh7,agm002265874,0.402102535712902,272.49711142928464,259.39949817607544,1.1379760315791476,"# generated using pymatgen data_CrRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31203246 _cell_length_b 5.31203246 _cell_length_c 5.31203246 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRh7 _chemical_formula_sum 'Cr1 Rh7' _cell_volume 105.99055414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " C2Sc3,agm003194972,0.2544119432345625,451.98300030561575,362.79068296121005,0.024957647157,"# generated using pymatgen data_Sc3C2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33204102 _cell_length_b 3.33203986 _cell_length_c 8.36156369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3C2 _chemical_formula_sum 'Sc3 C2' _cell_volume 80.39677178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.70469395 1 Sc Sc2 1 0.33333351 0.66666701 0.29530617 1 C C3 1 0.66666672 0.33333345 0.17204371 1 C C4 1 0.33333351 0.66666701 0.82795645 1 " Sc7Zr,agm003262069,0.6201277108330224,201.64045495599171,179.54355205256795,4.661009372007758,"# generated using pymatgen data_ZrSc7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40105876 _cell_length_b 6.40105876 _cell_length_c 6.40105876 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc7 _chemical_formula_sum 'Zr1 Sc7' _cell_volume 185.45580994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Sc Sc2 1 -0.50000000 1.00000000 0.00000000 1 Sc Sc3 1 -0.50000000 1.00000000 -0.50000000 1 Sc Sc4 1 0.00000000 1.00000000 -0.50000000 1 Sc Sc5 1 0.00000000 0.50000000 -0.50000000 1 Sc Sc6 1 0.00000000 0.50000000 0.00000000 1 Sc Sc7 1 -0.50000000 1.50000000 -0.50000000 1 " LiPd2Sb,agm002692968,0.5572229920035277,155.44504420677225,106.430377356929,1.9788573092749036,"# generated using pymatgen data_LiSbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43579083 _cell_length_b 4.43579083 _cell_length_c 4.43579083 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSbPd2 _chemical_formula_sum 'Li1 Sb1 Pd2' _cell_volume 61.71605820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 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 " Ti2GaMo,agm002190575,0.3217072658041108,279.42438860061947,239.54784488850044,0.2219208932947011,"# generated using pymatgen data_Ti2GaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41744680 _cell_length_b 4.41744680 _cell_length_c 4.41744680 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaMo _chemical_formula_sum 'Ti2 Ga1 Mo1' _cell_volume 60.95354739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.25000000 0.75000000 -0.25000000 1 Ga Ga2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " Zr2Pd,agm003160824,0.4158706235181991,166.07839198611575,132.0031852080831,0.6987730423616835,"# generated using pymatgen data_Zr2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81290882 _cell_length_b 5.81290882 _cell_length_c 5.81290882 _cell_angle_alpha 47.46743650 _cell_angle_beta 33.06999775 _cell_angle_gamma 33.06999775 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Pd _chemical_formula_sum 'Zr2 Pd1' _cell_volume 58.25544256 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34384519 0.34384519 1 Zr Zr1 1 0.00000000 0.65615463 0.65615463 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 " Zr3Rh2Hg,agm002385292,1.1071821446808074,143.0592906595764,115.9176375531998,10.093945639142367,"# generated using pymatgen data_Zr3HgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19783322 _cell_length_b 3.19783322 _cell_length_c 10.81567633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3HgRh2 _chemical_formula_sum 'Zr3 Hg1 Rh2' _cell_volume 110.60259089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69154808 1 Zr Zr2 1 0.00000000 0.00000000 0.30845201 1 Hg Hg3 1 0.50000000 0.50000000 0.50000003 1 Rh Rh4 1 0.50000000 0.50000000 0.84943535 1 Rh Rh5 1 0.50000000 0.50000000 0.15056474 1 " VMo2W,agm001146232,0.2423873102278167,308.0170636686427,280.1329993735026,0.0092291389261602,"# generated using pymatgen data_VMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09286615 _cell_length_b 3.09286615 _cell_length_c 6.18943447 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo2W _chemical_formula_sum 'V1 Mo2 W1' _cell_volume 59.20702253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.75588370 1 Mo Mo2 1 0.00000000 0.00000000 0.24411610 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " Tc2Ti6Zr4,subst484088,0.6893023481193169,224.17220985216505,193.6078420847162,6.715372662316362,"# generated using pymatgen data_Zr2Ti3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61404426 _cell_length_b 5.61404426 _cell_length_c 7.86292004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ti3Tc _chemical_formula_sum 'Zr4 Ti6 Tc2' _cell_volume 214.61800584 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43276758 1 Zr Zr1 1 0.66666700 0.33333300 0.56723242 1 Zr Zr2 1 0.66666700 0.33333300 0.93276758 1 Zr Zr3 1 0.33333300 0.66666700 0.06723242 1 Ti Ti4 1 0.83108016 0.16891984 0.25000000 1 Ti Ti5 1 0.83108016 0.66216032 0.25000000 1 Ti Ti6 1 0.33783968 0.16891984 0.25000000 1 Ti Ti7 1 0.16891984 0.83108016 0.75000000 1 Ti Ti8 1 0.16891984 0.33783868 0.75000000 1 Ti Ti9 1 0.66216032 0.83108016 0.75000000 1 Tc Tc10 1 1.00000000 1.00000000 0.50000000 1 Tc Tc11 1 0.99999900 1.00000000 0.00000000 1 " ZrMo,agm004224678,0.6626649439956029,209.1349212062504,178.93870584750766,5.6011246454484445,"# generated using pymatgen data_ZrMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19382576 _cell_length_b 3.19382576 _cell_length_c 7.18910696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMo _chemical_formula_sum 'Zr2 Mo2' _cell_volume 73.33265062 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35181549 1 Zr Zr1 1 0.00000000 0.50000000 0.64818469 1 Mo Mo2 1 0.50000000 0.00000000 0.90139124 1 Mo Mo3 1 0.00000000 0.50000000 0.09860894 1 " Nb2HfTa,agm001146453,1.5563122998267394,153.26339394020795,126.84405206500892,16.914404380040324,"# generated using pymatgen data_HfTaNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31407652 _cell_length_b 3.31407652 _cell_length_c 6.74174963 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNb2 _chemical_formula_sum 'Hf1 Ta1 Nb2' _cell_volume 74.04533160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Nb Nb2 1 0.00000000 0.00000000 0.76898431 1 Nb Nb3 1 0.00000000 0.00000000 0.23101554 1 " GaTcTaOs,agm001362665,0.2620841962595082,221.4182579659079,195.49792126138985,0.0202569444625549,"# generated using pymatgen data_TaGaTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37299327 _cell_length_b 4.37299327 _cell_length_c 4.37299327 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaTcOs _chemical_formula_sum 'Ta1 Ga1 Tc1 Os1' _cell_volume 59.13184498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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 " GaRu2Hf,agm001121228,0.3413764420876468,220.68410425439447,200.6173805701063,0.29988687309554,"# generated using pymatgen data_HfGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14625908 _cell_length_b 3.14625908 _cell_length_c 6.05480255 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGaRu2 _chemical_formula_sum 'Hf1 Ga1 Ru2' _cell_volume 59.93616453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ga Ga1 1 0.50000000 0.50000000 0.49999995 1 Ru Ru2 1 0.00000000 0.00000000 0.73413467 1 Ru Ru3 1 0.00000000 0.00000000 0.26586522 1 " Ti2NiTc,agm001115652,0.4282190949905079,236.00566316340755,189.1294444163384,1.1667561077092583,"# generated using pymatgen data_Ti2TcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07552502 _cell_length_b 3.07552502 _cell_length_c 5.83602401 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcNi _chemical_formula_sum 'Ti2 Tc1 Ni1' _cell_volume 55.20209979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74911935 1 Ti Ti1 1 0.00000000 0.00000000 0.25088055 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.50000000 0.49999995 1 " Al3Pd2Au,agm002367574,0.4710944261263765,195.9890159220246,126.1315001360111,1.2244906545997687,"# generated using pymatgen data_Al3Pd2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04162645 _cell_length_b 3.04162645 _cell_length_c 9.49900246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Pd2Au _chemical_formula_sum 'Al3 Pd2 Au1' _cell_volume 87.87994040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67955636 1 Al Al2 1 0.00000000 0.00000000 0.32044354 1 Pd Pd3 1 0.50000000 0.50000000 0.83771302 1 Pd Pd4 1 0.50000000 0.50000000 0.16228688 1 Au Au5 1 0.50000000 0.50000000 0.49999994 1 " CGaHf2,agm005117059,0.3639702027924207,271.6917708484582,150.0400231787181,0.3561579929025166,"# generated using pymatgen data_Hf2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24916574 _cell_length_b 7.24916569 _cell_length_c 7.24916574 _cell_angle_alpha 25.86241092 _cell_angle_beta 25.86241396 _cell_angle_gamma 25.86241092 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaC _chemical_formula_sum 'Hf2 Ga1 C1' _cell_volume 63.84035264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94133954 0.94133954 0.94133954 1 Hf Hf1 1 0.72611981 0.72611981 0.72611981 1 Ga Ga2 1 0.50019178 0.50019178 0.50019178 1 C C3 1 0.33233254 0.33233254 0.33233254 1 " CaYRh2,agm002658205,0.1173412352105548,182.81435672244416,151.0884733264359,9.2433149400982e-49,"# generated using pymatgen data_CaYRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75708311 _cell_length_b 4.75708311 _cell_length_c 4.75708311 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYRh2 _chemical_formula_sum 'Ca1 Y1 Rh2' _cell_volume 76.12147923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 0.25000000 0.25000000 0.25000000 1 " RuRe,agm003185013,0.5721664332181939,242.17902371810305,223.9206962447276,4.5249365945765385,"# generated using pymatgen data_ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72408203 _cell_length_b 2.72408108 _cell_length_c 8.68508994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReRu _chemical_formula_sum 'Re2 Ru2' _cell_volume 55.81425236 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63044012 1 Re Re1 1 0.66666672 0.33333345 0.36955982 1 Ru Ru2 1 0.33333351 0.66666701 0.12387868 1 Ru Ru3 1 0.66666672 0.33333345 0.87612123 1 " Mg3Rh,agm003184916,0.1768648119128867,268.7576383739513,203.75733068098828,1.4649268183422706e-06,"# generated using pymatgen data_Mg3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16199786 _cell_length_b 3.16199786 _cell_length_c 7.32727868 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Rh _chemical_formula_sum 'Mg3 Rh1' _cell_volume 73.25982116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.80228763 1 Mg Mg1 1 0.50000000 0.50000000 0.50000009 1 Mg Mg2 1 0.00000000 0.00000000 0.19771255 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " AlCo2W,agm003168581,0.2353371542602736,256.288302149783,225.3705151272226,0.0045257604044881,"# generated using pymatgen data_AlCo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70325361 _cell_length_b 2.70325361 _cell_length_c 6.54592052 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCo2W _chemical_formula_sum 'Al1 Co2 W1' _cell_volume 47.83483850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000004 1 Co Co1 1 0.00000000 0.00000000 0.73145670 1 Co Co2 1 0.00000000 0.00000000 0.26854338 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " ScZr,agm001417193,0.5594523288117923,202.8504980909172,181.82418985906693,3.412142242275497,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20549729 _cell_length_b 5.03295450 _cell_length_c 5.67579775 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc _chemical_formula_sum 'Zr2 Sc2' _cell_volume 91.56833758 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 0.57894338 1 Zr Zr1 1 0.00000000 0.00000000 0.42105639 1 Sc Sc2 1 0.00000000 0.50000013 0.09217477 1 Sc Sc3 1 0.50000000 0.00000000 0.90782506 1 " PNi5Ge,agm002233257,0.2308399641050609,269.79093093596043,214.13592035645948,0.0030458015380583,"# generated using pymatgen data_Ni5GeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57953826 _cell_length_b 3.57953826 _cell_length_c 6.10816346 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni5GeP _chemical_formula_sum 'Ni5 Ge1 P1' _cell_volume 78.26447367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.50000000 0.28695531 1 Ni Ni1 1 0.00000000 0.50000000 0.71304486 1 Ni Ni2 1 0.50000000 0.00000000 0.28695531 1 Ni Ni3 1 0.50000000 0.00000000 0.71304486 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Ge Ge5 1 0.50000000 0.50000000 0.00000000 1 P P6 1 0.00000000 0.00000000 0.50000012 1 " P2YRu2,agm002939345,0.3333109371987996,333.92663391024,267.997460391553,0.3328137152234692,"# generated using pymatgen data_Y(PRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53362879 _cell_length_b 5.53362879 _cell_length_c 5.53362879 _cell_angle_alpha 61.60499970 _cell_angle_beta 42.45788526 _cell_angle_gamma 42.45788526 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(PRu)2 _chemical_formula_sum 'Y1 P2 Ru2' _cell_volume 76.33045669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.00000000 0.62494631 0.62494631 1 P P2 1 0.00000000 0.37505381 0.37505381 1 Ru Ru3 1 0.50000000 0.75000008 0.25000008 1 Ru Ru4 1 0.50000000 0.25000008 0.75000008 1 " NbMoTa2,agm002713596,0.6707333979716211,209.59634988372423,169.5002464476413,5.487737273372825,"# generated using pymatgen data_Ta2NbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57274584 _cell_length_b 4.57274584 _cell_length_c 4.57274584 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbMo _chemical_formula_sum 'Ta2 Nb1 Mo1' _cell_volume 67.61081813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " Nb2ReRu,subst33566,0.9610302515602884,198.9585030352532,178.4371821291252,12.340123306495247,"# generated using pymatgen data_Nb2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46444573 _cell_length_b 4.46444573 _cell_length_c 4.46444573 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReRu _chemical_formula_sum 'Nb2 Re1 Ru1' _cell_volume 62.91984545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " AlZr5,subst221370,0.911756705393449,171.97214308801085,142.81593583353856,9.047269306491447,"# generated using pymatgen data_Zr5Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12210707 _cell_length_b 3.12210707 _cell_length_c 13.06848513 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Al _chemical_formula_sum 'Zr5 Al1' _cell_volume 127.38574560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Zr Zr1 1 0.00000000 0.00000000 0.84824615 1 Zr Zr2 1 0.00000000 0.00000000 0.15175385 1 Zr Zr3 1 0.50000000 0.50000000 0.67180553 1 Zr Zr4 1 0.50000000 0.50000000 0.32819447 1 Zr Zr5 1 0.00000000 0.00000000 0.50000000 1 " CGeZr2,agm002140083,0.430533689901681,330.374468336128,204.51293729769247,1.298813149048905,"# generated using pymatgen data_Zr2GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29830915 _cell_length_b 3.29830800 _cell_length_c 13.72273066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GeC _chemical_formula_sum 'Zr4 Ge2 C2' _cell_volume 129.28665171 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.40754977 1 Zr Zr1 1 0.66666672 0.33333345 0.59245018 1 Zr Zr2 1 0.66666672 0.33333345 0.90754973 1 Zr Zr3 1 0.33333351 0.66666701 0.09245020 1 Ge Ge4 1 0.33333351 0.66666701 0.74999996 1 Ge Ge5 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 " W2Re,agm003283365,0.7496912194398373,201.83636509315645,190.95242163408344,8.077120732746037,"# generated using pymatgen data_ReW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19564803 _cell_length_b 5.19564803 _cell_length_c 5.19564803 _cell_angle_alpha 50.40973795 _cell_angle_beta 35.05046694 _cell_angle_gamma 35.05046694 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReW2 _chemical_formula_sum 'Re1 W2' _cell_volume 46.02812500 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.33276906 0.33276906 1 W W2 1 0.00000000 0.66723111 0.66723111 1 " Be2TiZr,agm001116422,0.2134540776589301,325.5660283771687,223.71818116986952,0.0006375745871618,"# generated using pymatgen data_ZrTiBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02383340 _cell_length_b 3.02383340 _cell_length_c 6.03870718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiBe2 _chemical_formula_sum 'Zr1 Ti1 Be2' _cell_volume 55.21533235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Be Be2 1 0.00000000 0.00000000 0.78029315 1 Be Be3 1 0.00000000 0.00000000 0.21970695 1 " ScYRu4,agm003204506,0.9670638091790416,179.65349589708111,153.84158053627155,10.785117138777624,"# generated using pymatgen data_YScRu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20128648 _cell_length_b 5.20128648 _cell_length_c 5.20128648 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScRu4 _chemical_formula_sum 'Y1 Sc1 Ru4' _cell_volume 99.49868189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 -0.37534380 1.62465620 -0.37534380 1 Ru Ru3 1 -0.37534380 1.62465620 -0.87396860 1 Ru Ru4 1 -0.37534380 1.12603140 -0.37534380 1 Ru Ru5 1 -0.87396860 1.62465620 -0.37534380 1 " Ti2NiW,agm001115631,0.5711625207800319,241.3527352501401,200.11052682433208,4.031053344624877,"# generated using pymatgen data_Ti2NiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09534482 _cell_length_b 3.09534482 _cell_length_c 6.00343676 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NiW _chemical_formula_sum 'Ti2 Ni1 W1' _cell_volume 57.51988545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75494366 1 Ti Ti1 1 0.00000000 0.00000000 0.24505619 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " CHf2Pb,agm005117915,0.2949517812286273,343.2154632010844,191.48216977447456,0.0788771089594926,"# generated using pymatgen data_Hf2PbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.65749445 _cell_length_b 7.65749379 _cell_length_c 7.65749445 _cell_angle_alpha 24.93710701 _cell_angle_beta 24.93714136 _cell_angle_gamma 24.93710701 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2PbC _chemical_formula_sum 'Hf2 Pb1 C1' _cell_volume 70.21622711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94526442 0.94526442 0.94526442 1 Hf Hf1 1 0.72145979 0.72145979 0.72145979 1 Pb Pb2 1 0.50065350 0.50065350 0.50065350 1 C C3 1 0.33261285 0.33261285 0.33261285 1 " W2Re,agm003158347,0.93913515494451,182.9478743360789,171.5407912804996,11.366224398641693,"# generated using pymatgen data_ReW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41127995 _cell_length_b 4.41127840 _cell_length_c 2.73142043 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReW2 _chemical_formula_sum 'Re1 W2' _cell_volume 46.03076814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.66666672 0.33333345 0.33536314 1 W W2 1 0.33333351 0.66666701 0.66463735 1 " Ti2NiZr,agm001115662,0.7159182702701846,195.40025001430317,141.07249691910488,5.401285482370348,"# generated using pymatgen data_ZrTi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03854664 _cell_length_b 3.03854664 _cell_length_c 6.98563393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Ni _chemical_formula_sum 'Zr1 Ti2 Ni1' _cell_volume 64.49672131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79199671 1 Ti Ti2 1 0.00000000 0.00000000 0.20800346 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " Rh7Lu,agm002235462,0.4000975293529443,229.8690662030076,219.32863723695888,0.9351440199282762,"# generated using pymatgen data_LuRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45436188 _cell_length_b 5.45436188 _cell_length_c 5.45436188 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuRh7 _chemical_formula_sum 'Lu1 Rh7' _cell_volume 114.74052894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.50000000 0.00000000 1 Rh Rh2 1 -0.50000000 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 0.00000000 1.00000000 -0.50000000 1 Rh Rh6 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " Ti3Fe2Tc,agm003436028,0.2703039224339188,308.349788681503,281.09930777451126,0.0432985658063233,"# generated using pymatgen data_Ti3Fe2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97016901 _cell_length_b 2.97016901 _cell_length_c 8.92989035 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Fe2Tc _chemical_formula_sum 'Ti3 Fe2 Tc1' _cell_volume 78.77863497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67384330 1 Ti Ti2 1 0.00000000 0.00000000 0.32615680 1 Fe Fe3 1 0.50000000 0.50000000 0.83926509 1 Fe Fe4 1 0.50000000 0.50000000 0.16073501 1 Tc Tc5 1 0.50000000 0.50000000 0.50000007 1 " ScTi2Rh3,agm003435865,0.7909197604725958,190.29055020485495,152.73375042409356,7.32211014445139,"# generated using pymatgen data_ScTi2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03733430 _cell_length_b 3.03733430 _cell_length_c 9.80203057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTi2Rh3 _chemical_formula_sum 'Sc1 Ti2 Rh3' _cell_volume 90.42764932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.83842913 1 Ti Ti2 1 0.50000000 0.50000000 0.16157084 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.68336378 1 Rh Rh5 1 0.00000000 0.00000000 0.31663619 1 " Al4CaSc,agm003199256,0.3056308470598781,300.66415737027023,271.8899258151345,0.1586950274698026,"# generated using pymatgen data_CaScAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45810560 _cell_length_b 5.45810560 _cell_length_c 5.45810560 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScAl4 _chemical_formula_sum 'Ca1 Sc1 Al4' _cell_volume 114.97695505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.37459300 1.62540700 -0.37459300 1 Al Al3 1 -0.37459300 1.62540700 -0.87622100 1 Al Al4 1 -0.37459300 1.12377900 -0.37459300 1 Al Al5 1 -0.87622100 1.62540700 -0.37459300 1 " CaRh2Sn,agm002331349,0.1292419378124762,194.3655709818672,169.0403971562328,1.331236517543136e-22,"# generated using pymatgen data_CaSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59139932 _cell_length_b 4.59139932 _cell_length_c 4.59139932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSnRh2 _chemical_formula_sum 'Ca1 Sn1 Rh2' _cell_volume 68.44160723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sn Sn1 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 " Ti2NiMo,agm002744589,0.1615249539858402,305.2829076626872,285.8289574702982,1.5621637423868567e-08,"# generated using pymatgen data_Ti2NiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30126691 _cell_length_b 4.30126691 _cell_length_c 4.30126691 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NiMo _chemical_formula_sum 'Ti2 Ni1 Mo1' _cell_volume 56.26964585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " CaN2Ta,subst5607,0.8705373097115506,432.53820320648026,270.4292831609063,15.845332031213813,"# generated using pymatgen data_CaTaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80488449 _cell_length_b 5.80488449 _cell_length_c 5.80488449 _cell_angle_alpha 31.40555587 _cell_angle_beta 31.40555587 _cell_angle_gamma 31.40555587 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTaN2 _chemical_formula_sum 'Ca1 Ta1 N2' _cell_volume 47.14783304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.50000000 0.50000000 0.50000000 1 N N2 1 0.23774576 0.23774576 0.23774576 1 N N3 1 0.76225424 0.76225424 0.76225424 1 " ZnTc,agm003190890,0.3849077035216421,257.4974674588009,231.6494535710312,0.7861586208373899,"# generated using pymatgen data_ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73396812 _cell_length_b 2.73396716 _cell_length_c 8.62052682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTc _chemical_formula_sum 'Zn2 Tc2' _cell_volume 55.80217512 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.37461352 1 Zn Zn1 1 0.66666672 0.33333345 0.62538667 1 Tc Tc2 1 0.33333351 0.66666701 0.88231836 1 Tc Tc3 1 0.66666672 0.33333345 0.11768183 1 " Sc2NiRu,agm001223045,0.1319757891298544,273.4146371189533,235.6033953212636,6.397283896619344e-20,"# generated using pymatgen data_Sc2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41221183 _cell_length_b 4.41221183 _cell_length_c 3.19415457 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiRu _chemical_formula_sum 'Sc2 Ni1 Ru1' _cell_volume 62.18256574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Cr4MoPt,subst519069,0.8205686669826062,302.8986831932264,273.3605841342081,14.08298623816334,"# generated using pymatgen data_Cr4MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72807276 _cell_length_b 4.72807276 _cell_length_c 4.72807276 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4MoPt _chemical_formula_sum 'Cr4 Mo1 Pt1' _cell_volume 74.73730905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12833943 0.62388719 0.62388719 1 Cr Cr1 1 0.62388719 0.62388719 0.62388719 1 Cr Cr2 1 0.62388719 0.12833943 0.62388719 1 Cr Cr3 1 0.62388719 0.62388719 0.12833943 1 Mo Mo4 1 0.25000000 0.25000000 0.25000000 1 Pt Pt5 1 0.00000000 0.00000000 0.00000000 1 " SiRhPt,agm003269398,0.168926049690243,294.0008629529917,210.29625812815488,1.633758628931503e-07,"# generated using pymatgen data_SiPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96077222 _cell_length_b 3.96077222 _cell_length_c 3.96077222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPtRh _chemical_formula_sum 'Si1 Pt1 Rh1' _cell_volume 43.93641366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 -0.50000000 1.50000000 -0.50000000 1 " AlZnPd2,agm002250907,0.4314832273570854,194.3696899060388,141.7208539865879,0.9093778221851648,"# generated using pymatgen data_AlZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12083363 _cell_length_b 4.12083363 _cell_length_c 3.26407935 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnPd2 _chemical_formula_sum 'Al1 Zn1 Pd2' _cell_volume 55.42821207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.00000000 0.50000000 1 Pd Pd3 1 0.00000000 0.50000000 0.50000000 1 " TiW,agm003293960,0.8316526816534355,238.0182049751489,206.42354434172728,10.949391975106831,"# generated using pymatgen data_TiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45920096 _cell_length_b 4.45920096 _cell_length_c 4.45920096 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiW _chemical_formula_sum 'Ti2 W2' _cell_volume 62.69835351 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 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 " AlScAu2,agm002250453,0.9699043993750048,122.63795298985367,62.92695287084246,4.493760191319306,"# generated using pymatgen data_ScAlAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60035132 _cell_length_b 4.60035132 _cell_length_c 4.60035132 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlAu2 _chemical_formula_sum 'Sc1 Al1 Au2' _cell_volume 68.84271659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.50000000 1 Au Au2 1 0.75000000 0.75000000 0.75000000 1 Au Au3 1 0.25000000 0.25000000 0.25000000 1 " Zr2MoAg,agm003167945,0.524315372702703,203.61954308163325,171.018172861351,2.5525843139235875,"# generated using pymatgen data_Zr2AgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36942686 _cell_length_b 3.36942686 _cell_length_c 6.63689487 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AgMo _chemical_formula_sum 'Zr2 Ag1 Mo1' _cell_volume 75.34891562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73046722 1 Zr Zr1 1 0.00000000 0.00000000 0.26953288 1 Ag Ag2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000005 1 " Be2RhPd,agm001148026,0.1966387729624633,431.0595226269178,313.6803552702518,0.0001045819293022,"# generated using pymatgen data_Be2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78137763 _cell_length_b 2.78137763 _cell_length_c 5.52714807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdRh _chemical_formula_sum 'Be2 Pd1 Rh1' _cell_volume 42.75835757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76790904 1 Be Be1 1 0.00000000 0.00000000 0.23209106 1 Pd Pd2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " AlPd2,agm002135135,0.2074075812454577,241.2194930426781,187.21527240354047,0.0002677914922178,"# generated using pymatgen data_AlPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35251328 _cell_length_b 5.35251328 _cell_length_c 5.35251328 _cell_angle_alpha 45.51067247 _cell_angle_beta 31.74608298 _cell_angle_gamma 31.74608298 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPd2 _chemical_formula_sum 'Al1 Pd2' _cell_volume 42.31338043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.65159738 0.65159738 1 Pd Pd2 1 0.00000000 0.34840270 0.34840270 1 " HIrTc2W,subst650849,0.6051334784023299,324.5217284840156,228.2879339054088,5.534733058309306,"# generated using pymatgen data_Tc2HIrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88109690 _cell_length_b 3.88109690 _cell_length_c 3.94089297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2HIrW _chemical_formula_sum 'Tc2 H1 Ir1 W1' _cell_volume 59.36132869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.50000000 0.50000000 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 0.00000000 0.00000000 0.50000000 1 " Rh2SnHf,agm002308657,0.3569499587247193,184.96761135245697,168.32242101511252,0.3485594398892256,"# generated using pymatgen data_HfSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75110086 _cell_length_b 4.75110086 _cell_length_c 4.75110086 _cell_angle_alpha 77.72357136 _cell_angle_beta 52.67652937 _cell_angle_gamma 52.67652937 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSnRh2 _chemical_formula_sum 'Hf1 Sn1 Rh2' _cell_volume 65.75236218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.00000000 0.50000023 0.50000023 1 Rh Rh2 1 0.50000000 0.25000040 0.75000040 1 Rh Rh3 1 0.50000000 0.75000040 0.25000040 1 " LiAl2Os,agm002690578,0.4464012973345784,276.192835940024,178.5722532742281,1.3548546315208485,"# generated using pymatgen data_LiAl2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24127162 _cell_length_b 4.24127162 _cell_length_c 4.24127162 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Os _chemical_formula_sum 'Li1 Al2 Os1' _cell_volume 53.94774069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Be2Os,agm003203523,0.6973043385152307,316.15414762387184,201.61482625561248,7.244554822056113,"# generated using pymatgen data_Be2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31818268 _cell_length_b 4.31818268 _cell_length_c 4.31818268 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Os _chemical_formula_sum 'Be4 Os2' _cell_volume 56.93614210 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os4 1 -0.50000000 1.50000000 -0.50000000 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " LiRh2Ta,agm002695817,0.1405872799981916,247.13203383440515,197.34476243646128,1.1305457719783374e-14,"# generated using pymatgen data_LiTaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28342241 _cell_length_b 4.28342241 _cell_length_c 4.28342241 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaRh2 _chemical_formula_sum 'Li1 Ta1 Rh2' _cell_volume 55.57221620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 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 " MgScRh2,agm002344062,0.1249751515945537,270.89309441055275,216.91264968537052,5.788243729364664e-28,"# generated using pymatgen data_MgScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38721297 _cell_length_b 4.38721297 _cell_length_c 3.18096192 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScRh2 _chemical_formula_sum 'Mg1 Sc1 Rh2' _cell_volume 61.22600242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh2 1 0.50000000 0.00000000 0.50000000 1 Rh Rh3 1 0.00000000 0.50000000 0.50000000 1 " SiVAs,agm002188454,0.1413268783478553,356.7070302703476,296.65998933426624,3.6678204270779714e-14,"# generated using pymatgen data_VSiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36625709 _cell_length_b 3.36625709 _cell_length_c 7.40160828 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSiAs _chemical_formula_sum 'V2 Si2 As2' _cell_volume 83.87270687 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.25342026 1 V V1 1 0.00000000 0.50000000 0.74657974 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.50000000 0.50000000 0.00000000 1 As As4 1 0.50000000 0.00000000 0.61399718 1 As As5 1 0.00000000 0.50000000 0.38600282 1 " P2Ni2Nb,agm002232412,0.4019592671536072,295.8078835792604,228.93111545257776,1.004638436676028,"# generated using pymatgen data_Nb(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63818538 _cell_length_b 3.63818411 _cell_length_c 5.78276469 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb(NiP)2 _chemical_formula_sum 'Nb1 Ni2 P2' _cell_volume 66.28810436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.66666672 0.33333345 0.35057919 1 Ni Ni2 1 0.33333351 0.66666701 0.64942081 1 P P3 1 0.33333351 0.66666701 0.26155176 1 P P4 1 0.66666672 0.33333345 0.73844818 1 " HCa,agm002075375,0.1891352905352575,731.8188171392713,321.31290430661056,3.10237001741637e-05,"# generated using pymatgen data_CaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78469339 _cell_length_b 3.78469339 _cell_length_c 5.64141098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH _chemical_formula_sum 'Ca2 H2' _cell_volume 80.80702939 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77946049 1 Ca Ca1 1 0.50000000 0.00000000 0.22053964 1 H H2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.50000000 0.00000000 1 " V3Cr2Rh,agm003439581,0.4717350698864119,305.19981428526194,251.73363637699111,2.453187692012582,"# generated using pymatgen data_V3Cr2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90003239 _cell_length_b 2.90003239 _cell_length_c 8.80942260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Cr2Rh _chemical_formula_sum 'V3 Cr2 Rh1' _cell_volume 74.08889912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68426881 1 V V2 1 0.00000000 0.00000000 0.31573112 1 Cr Cr3 1 0.50000000 0.50000000 0.83458333 1 Cr Cr4 1 0.50000000 0.50000000 0.16541661 1 Rh Rh5 1 0.50000000 0.50000000 0.49999997 1 " Ti2NiTc,agm002744604,0.321172050984805,286.8198541586811,263.43281974218854,0.2404608644138205,"# generated using pymatgen data_Ti2TcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26998506 _cell_length_b 4.26998506 _cell_length_c 4.26998506 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcNi _chemical_formula_sum 'Ti2 Tc1 Ni1' _cell_volume 55.05085515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " Si3CuBa,agm002240866,0.3297175173318095,306.0254738222892,244.24690613050475,0.277951228025786,"# generated using pymatgen data_BaCuSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82579574 _cell_length_b 5.82579574 _cell_length_c 5.82579574 _cell_angle_alpha 63.74314085 _cell_angle_beta 43.84651937 _cell_angle_gamma 43.84651937 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuSi3 _chemical_formula_sum 'Ba1 Cu1 Si3' _cell_volume 93.63082765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.01037764 0.01037764 1 Cu Cu1 1 0.00000000 0.65051971 0.65051971 1 Si Si2 1 0.50000000 0.26211975 -0.23788025 1 Si Si3 1 -0.50000000 0.76211975 0.26211975 1 Si Si4 1 0.00000000 0.39420117 0.39420117 1 " MgCoZrRh,agm001399117,0.10753456723543,250.9783338654293,220.03968471510655,0.0,"# generated using pymatgen data_MgZrCoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40274545 _cell_length_b 4.40274545 _cell_length_c 4.40274545 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrCoRh _chemical_formula_sum 'Mg1 Zr1 Co1 Rh1' _cell_volume 60.34700679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " Ni2ZrSb,agm003263211,0.383990810651559,193.4851323688133,167.3186560070337,0.5598399782786414,"# generated using pymatgen data_ZrNi2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18629549 _cell_length_b 4.18629403 _cell_length_c 8.18702507 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNi2Sb _chemical_formula_sum 'Zr2 Ni4 Sb2' _cell_volume 124.25569705 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999997 1 Zr Zr1 1 0.33333351 0.66666701 0.74999987 1 Ni Ni2 1 0.66666672 0.33333345 0.59570971 1 Ni Ni3 1 0.33333351 0.66666701 0.09570981 1 Ni Ni4 1 0.33333351 0.66666701 0.40429008 1 Ni Ni5 1 0.66666672 0.33333345 0.90429003 1 Sb Sb6 1 0.00000000 0.00000000 0.00000000 1 Sb Sb7 1 0.00000000 0.00000000 0.49999990 1 " Zr3CdHf2,agm003436932,0.8177371331365612,160.0570718393286,139.1100883323977,7.129472170403537,"# generated using pymatgen data_Hf2Zr3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11874715 _cell_length_b 3.11874715 _cell_length_c 13.35236392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Zr3Cd _chemical_formula_sum 'Hf2 Zr3 Cd1' _cell_volume 129.87288666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83208994 1 Hf Hf1 1 0.50000000 0.50000000 0.16791011 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.66750133 1 Zr Zr4 1 0.00000000 0.00000000 0.33249874 1 Cd Cd5 1 0.50000000 0.50000000 0.50000002 1 " AlTiCuRh,agm002327977,0.5164052007982208,208.1320374616381,159.5775092487722,2.2522877158939623,"# generated using pymatgen data_TiAlCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25723135 _cell_length_b 4.25723135 _cell_length_c 4.25723135 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlCuRh _chemical_formula_sum 'Ti1 Al1 Cu1 Rh1' _cell_volume 54.55904459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " LiScNi4,agm003202401,0.2068647696965266,270.68463053487375,242.04163155689412,0.0003240010289563,"# generated using pymatgen data_LiScNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72250731 _cell_length_b 4.72250731 _cell_length_c 4.72250731 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScNi4 _chemical_formula_sum 'Li1 Sc1 Ni4' _cell_volume 74.47369803 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Ni Ni2 1 -0.37468130 1.62531870 -0.37468130 1 Ni Ni3 1 -0.37468130 1.62531870 -0.87595610 1 Ni Ni4 1 -0.37468130 1.12404390 -0.37468130 1 Ni Ni5 1 -0.87595610 1.62531870 -0.37468130 1 " TiAs2Hf,agm005103791,0.1393369533884624,270.38419737433503,216.3904683944378,3.1198482730509727e-15,"# generated using pymatgen data_HfTiAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64810089 _cell_length_b 6.64810185 _cell_length_c 6.64810089 _cell_angle_alpha 31.81373129 _cell_angle_beta 31.81368684 _cell_angle_gamma 31.81373129 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiAs2 _chemical_formula_sum 'Hf1 Ti1 As2' _cell_volume 72.52770374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32885706 0.32885706 0.32885706 1 Ti Ti1 1 0.50530223 0.50530223 0.50530223 1 As As2 1 0.91280746 0.91280746 0.91280746 1 As As3 1 0.75300732 0.75300732 0.75300732 1 " BeOs,agm003186033,0.2590361930076862,360.463766853832,285.9531323333432,0.0253123090996201,"# generated using pymatgen data_BeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77307590 _cell_length_b 2.77307590 _cell_length_c 5.66887150 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeOs _chemical_formula_sum 'Be2 Os2' _cell_volume 43.59333812 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59191891 1 Be Be1 1 0.00000000 0.50000000 0.40808119 1 Os Os2 1 0.50000000 0.00000000 0.15146865 1 Os Os3 1 0.00000000 0.50000000 0.84853149 1 " HHfSc2Ti,subst909698,0.9168630060079922,216.76043456765447,156.49855882117785,10.070286234348623,"# generated using pymatgen data_HfSc2TiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36983650 _cell_length_b 4.36983650 _cell_length_c 4.39292178 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSc2TiH _chemical_formula_sum 'Hf1 Sc2 Ti1 H1' _cell_volume 83.88491047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 0.50000000 0.50000000 0.50000000 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 " Ti2ZnRe,agm001228524,0.342729749529137,285.07177826367524,245.1360804857103,0.3777917599688061,"# generated using pymatgen data_Ti2ZnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30203819 _cell_length_b 4.30203819 _cell_length_c 3.18383952 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnRe _chemical_formula_sum 'Ti2 Zn1 Re1' _cell_volume 58.92501371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.50000027 1 Re Re3 1 0.50000000 0.50000000 0.50000027 1 " Ti2NbAg,agm001115567,0.5884360539200147,232.9016068425522,197.7929000710576,4.383392927674882,"# generated using pymatgen data_Ti2NbAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23724263 _cell_length_b 3.23724263 _cell_length_c 6.38030416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbAg _chemical_formula_sum 'Ti2 Nb1 Ag1' _cell_volume 66.86392776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76412905 1 Ti Ti1 1 0.00000000 0.00000000 0.23587105 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000005 1 " AlZr2Hg,agm003186199,0.4430126683153303,199.27084635762984,154.12063213671715,1.1259503770239787,"# generated using pymatgen data_Zr2AlHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02595646 _cell_length_b 3.02595646 _cell_length_c 8.51908113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlHg _chemical_formula_sum 'Zr2 Al1 Hg1' _cell_volume 78.00422085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76372112 1 Zr Zr1 1 0.00000000 0.00000000 0.23627877 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.49999993 1 " Ti2ZnSn,agm001228528,0.2942804096555252,262.2089508386103,223.28968805418623,0.0897510444736782,"# generated using pymatgen data_Ti2ZnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01771339 _cell_length_b 4.01771339 _cell_length_c 4.12124183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnSn _chemical_formula_sum 'Ti2 Zn1 Sn1' _cell_volume 66.52517191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.50000000 0.50000000 0.49999990 1 Sn Sn3 1 0.00000000 0.00000000 0.49999990 1 " LiAgCd2,agm002690569,0.2974805322251591,205.647620769839,124.352332652038,0.0558457560289075,"# generated using pymatgen data_LiCd2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63790600 _cell_length_b 4.63790600 _cell_length_c 4.63790600 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCd2Ag _chemical_formula_sum 'Li1 Cd2 Ag1' _cell_volume 70.54249717 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.75000000 0.75000000 0.75000000 1 Cd Cd2 1 0.25000000 0.25000000 0.25000000 1 Ag Ag3 1 0.00000000 0.00000000 0.00000000 1 " Nb6RuRe,agm003763886,0.5555254555162147,233.7986199281025,211.6400220962184,3.876681104628591,"# generated using pymatgen data_Nb6ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12087801 _cell_length_b 5.12087801 _cell_length_c 5.12087801 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6ReRu _chemical_formula_sum 'Nb6 Re1 Ru1' _cell_volume 134.28678923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24978060 1 Nb Nb1 1 0.75021940 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24978060 0.00000000 1 Nb Nb3 1 0.24978060 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75021940 1 Nb Nb5 1 0.50000000 0.75021940 0.00000000 1 Re Re6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.00000000 0.00000000 0.00000000 1 " AlSc2Os,agm003186221,0.2129530826391335,308.6578875788996,259.9451238487789,0.0007014916876927,"# generated using pymatgen data_Sc2AlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28134902 _cell_length_b 3.28134902 _cell_length_c 6.48341737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlOs _chemical_formula_sum 'Sc2 Al1 Os1' _cell_volume 69.80858476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72928437 1 Sc Sc1 1 0.00000000 0.00000000 0.27071553 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.49999995 1 " NSc2In,agm002164864,0.2796481212935644,370.7304126168218,262.4624521764498,0.0606925086799086,"# generated using pymatgen data_Sc2InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23595197 _cell_length_b 3.23595084 _cell_length_c 14.74888983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InN _chemical_formula_sum 'Sc4 In2 N2' _cell_volume 133.75003179 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58085620 1 Sc Sc1 1 0.66666672 0.33333345 0.41914375 1 Sc Sc2 1 0.66666672 0.33333345 0.08085622 1 Sc Sc3 1 0.33333351 0.66666701 0.91914373 1 In In4 1 0.33333351 0.66666701 0.24999999 1 In In5 1 0.66666672 0.33333345 0.74999997 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.49999998 1 " Re,agm003160479,0.909049727868454,182.87839616709888,166.06027515776412,10.410113343644577,"# generated using pymatgen data_Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85215912 _cell_length_b 6.85215883 _cell_length_c 6.85215912 _cell_angle_alpha 23.16377812 _cell_angle_beta 23.16374602 _cell_angle_gamma 23.16377812 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re _chemical_formula_sum Re3 _cell_volume 43.69855278 _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 Re Re0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 0.22213309 0.22213405 0.22213309 1 Re Re2 1 0.77786550 0.77786886 0.77786550 1 " Be2RhPt,agm002138448,0.1643918790711184,414.39919733480167,275.7183850797702,4.56860602750222e-08,"# generated using pymatgen data_Be2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93111396 _cell_length_b 3.93111396 _cell_length_c 3.93111396 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PtRh _chemical_formula_sum 'Be2 Pt1 Rh1' _cell_volume 42.95679823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Be Be1 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " VMn2Nb,agm001149841,0.235348748503777,330.4420115321448,304.0881730582187,0.0061105182115922,"# generated using pymatgen data_Mn2NbV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93251170 _cell_length_b 2.93251170 _cell_length_c 5.89838952 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2NbV _chemical_formula_sum 'Mn2 Nb1 V1' _cell_volume 50.72393728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76492693 1 Mn Mn1 1 0.00000000 0.00000000 0.23507292 1 Nb Nb2 1 0.50000000 0.50000000 0.49999990 1 V V3 1 0.50000000 0.50000000 0.00000000 1 " MgRh2W,agm003186608,0.3772967205856344,203.435125641364,174.72519077149937,0.52387896412835,"# generated using pymatgen data_MgRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85738283 _cell_length_b 2.85738283 _cell_length_c 7.18106308 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRh2W _chemical_formula_sum 'Mg1 Rh2 W1' _cell_volume 58.63077054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.75659251 1 Rh Rh2 1 0.00000000 0.00000000 0.24340749 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " SSc2Sn,agm003637737,0.5139485303552932,219.06824232733487,133.1784543318043,1.849020470009538,"# generated using pymatgen data_Sc2SnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60444376 _cell_length_b 7.60444374 _cell_length_c 7.60444376 _cell_angle_alpha 27.05954538 _cell_angle_beta 27.05959732 _cell_angle_gamma 27.05954538 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnS _chemical_formula_sum 'Sc2 Sn1 S1' _cell_volume 80.27624794 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26710225 0.26710126 0.26710225 1 Sc Sc1 1 0.73289927 0.73289655 0.73289927 1 Sn Sn2 1 0.50000076 0.49999890 0.50000076 1 S S3 1 0.00000000 0.00000000 0.00000000 1 " Sc2RuAg,agm003186172,0.2635683418496551,219.4607584858462,163.71312859414712,0.018291384887668,"# generated using pymatgen data_Sc2AgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20636038 _cell_length_b 3.20636038 _cell_length_c 6.87917244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AgRu _chemical_formula_sum 'Sc2 Ag1 Ru1' _cell_volume 70.72303059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22225766 1 Sc Sc1 1 0.00000000 0.00000000 0.77774243 1 Ag Ag2 1 0.50000000 0.50000000 0.50000005 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Si2CoLa,agm003186429,0.319403491730902,307.20351869829983,251.0963230130064,0.2187301105191897,"# generated using pymatgen data_LaCoSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79262310 _cell_length_b 5.79262327 _cell_length_c 5.79262310 _cell_angle_alpha 39.23095298 _cell_angle_beta 39.23094559 _cell_angle_gamma 39.23095298 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCoSi2 _chemical_formula_sum 'La1 Co1 Si2' _cell_volume 69.94819231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.49999989 0.49999989 0.49999989 1 Si Si2 1 0.20359405 0.20359405 0.20359405 1 Si Si3 1 0.79640577 0.79640577 0.79640577 1 " Zr2MoAu,agm003191416,0.4901998784580523,199.3870314151647,161.23240903119947,1.8499311018544475,"# generated using pymatgen data_Zr2MoAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39055162 _cell_length_b 3.39055162 _cell_length_c 6.47220364 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MoAu _chemical_formula_sum 'Zr2 Mo1 Au1' _cell_volume 74.40341926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73693516 1 Zr Zr1 1 0.00000000 0.00000000 0.26306495 1 Mo Mo2 1 0.50000000 0.50000000 0.50000005 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 " Al5FeZr,agm002196425,0.2004991764941086,349.371620837024,308.08129811837017,0.0001798370543143,"# generated using pymatgen data_ZrAl5Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07434276 _cell_length_b 4.07434276 _cell_length_c 6.70941987 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Fe _chemical_formula_sum 'Zr1 Al5 Fe1' _cell_volume 111.37817448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.30804755 1 Al Al2 1 0.00000000 0.50000000 0.69195220 1 Al Al3 1 0.50000000 0.00000000 0.30804755 1 Al Al4 1 0.50000000 0.00000000 0.69195220 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.49999988 1 " BeAlCo2,agm003191153,0.1470088467524189,380.5479972793343,323.28917040050163,5.761313484504093e-12,"# generated using pymatgen data_BeAlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70598681 _cell_length_b 2.70598681 _cell_length_c 5.39170849 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlCo2 _chemical_formula_sum 'Be1 Al1 Co2' _cell_volume 39.48005560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.72680422 1 Co Co3 1 0.00000000 0.00000000 0.27319593 1 " Li5Si2,agm002157147,0.2488757193787866,377.7424069882037,299.49331732426987,0.0149121980003043,"# generated using pymatgen data_Li5Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44466038 _cell_length_b 6.44465840 _cell_length_c 6.44466038 _cell_angle_alpha 39.44631074 _cell_angle_beta 39.44633491 _cell_angle_gamma 39.44631074 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Si2 _chemical_formula_sum 'Li5 Si2' _cell_volume 97.25486407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999954 0.50000082 0.49999954 1 Li Li1 1 0.64721871 0.64722037 0.64721871 1 Li Li2 1 0.35278033 0.35278123 0.35278033 1 Li Li3 1 0.78948445 0.78948647 0.78948445 1 Li Li4 1 0.21051459 0.21051513 0.21051459 1 Si Si5 1 0.93285737 0.93285977 0.93285737 1 Si Si6 1 0.06714166 0.06714183 0.06714166 1 " Ru2LuTa,agm001121509,0.162644583335573,233.6160086163173,218.8326299445561,1.8690839903561726e-08,"# generated using pymatgen data_LuTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18241299 _cell_length_b 3.18241299 _cell_length_c 6.53768193 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTaRu2 _chemical_formula_sum 'Lu1 Ta1 Ru2' _cell_volume 66.21202420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.77121193 1 Ru Ru3 1 0.00000000 0.00000000 0.22878827 1 " H2AlRh2,agm002923663,0.2517577507309092,753.1182638600302,384.37999825203457,0.0227307653551154,"# generated using pymatgen data_Al(HRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73036768 _cell_length_b 5.73036768 _cell_length_c 5.73036768 _cell_angle_alpha 42.56590008 _cell_angle_beta 29.74410066 _cell_angle_gamma 29.74410066 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(HRh)2 _chemical_formula_sum 'Al1 H2 Rh2' _cell_volume 46.20093678 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.50000000 0.74999994 0.24999994 1 H H2 1 0.50000000 0.24999994 0.74999994 1 Rh Rh3 1 0.00000000 0.64027611 0.64027611 1 Rh Rh4 1 0.00000000 0.35972380 0.35972380 1 " CoMoTc2,subst511896,0.5926971350898003,250.35969485652367,233.45053247788735,5.278699618054996,"# generated using pymatgen data_CoTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75342188 _cell_length_b 3.75344653 _cell_length_c 3.77411039 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTc2Mo _chemical_formula_sum 'Co1 Tc2 Mo1' _cell_volume 53.17067990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 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 " ScZn2Y,agm003184578,0.5032800336805551,181.1791664172652,142.43270449747024,1.8183735296632229,"# generated using pymatgen data_YScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80292929 _cell_length_b 4.80292929 _cell_length_c 3.45654814 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScZn2 _chemical_formula_sum 'Y1 Sc1 Zn2' _cell_volume 79.73610102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.50000000 0.50000000 0.49999972 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " Al2TiPd,agm001116355,0.2309029084907916,308.4662403418232,251.04633036951583,0.0035884529652818,"# generated using pymatgen data_TiAl2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90016839 _cell_length_b 2.90016839 _cell_length_c 7.10457151 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Pd _chemical_formula_sum 'Ti1 Al2 Pd1' _cell_volume 59.75638538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Al Al1 1 0.00000000 0.00000000 0.76943446 1 Al Al2 1 0.00000000 0.00000000 0.23056574 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " HOs2TcV,subst122358,1.0776542255685049,261.46017198536924,192.8217336726311,16.20915693951607,"# generated using pymatgen data_VTcHOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85026867 _cell_length_b 3.85026867 _cell_length_c 3.84628161 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcHOs2 _chemical_formula_sum 'V1 Tc1 H1 Os2' _cell_volume 57.01946654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 V V4 1 0.00000000 0.00000000 0.50000000 1 " NbRuHfOs,agm001313535,0.8445058946581226,189.1171517077804,173.2193638224845,9.445575464144678,"# generated using pymatgen data_HfNbOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49938354 _cell_length_b 4.49938354 _cell_length_c 4.49938354 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbOsRu _chemical_formula_sum 'Hf1 Nb1 Os1 Ru1' _cell_volume 64.40862797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Os Os2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 0.25000000 0.25000000 0.25000000 1 " V2CrGa,agm001137299,0.4527326152814871,298.2192404086378,253.14788660964376,2.048013854444568,"# generated using pymatgen data_V2CrGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00005165 _cell_length_b 3.00005165 _cell_length_c 5.67126763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrGa _chemical_formula_sum 'V2 Cr1 Ga1' _cell_volume 51.04316614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77083745 1 V V1 1 0.00000000 0.00000000 0.22916255 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000000 1 " InMo6N2Ru,subst80190,1.6653724615362555,208.13296007646707,117.20231997324794,17.32712396039984,"# generated using pymatgen data_InMo6RuN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09304888 _cell_length_b 4.09304888 _cell_length_c 8.18238338 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InMo6RuN2 _chemical_formula_sum 'In1 Mo6 Ru1 N2' _cell_volume 137.07987056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.50000000 0.00000000 0.26520406 1 Mo Mo4 1 0.50000000 0.00000000 0.73479594 1 Mo Mo5 1 0.00000000 0.50000000 0.26520406 1 Mo Mo6 1 0.00000000 0.50000000 0.73479594 1 Ru Ru7 1 0.00000000 0.00000000 0.50000000 1 N N8 1 0.50000000 0.50000000 0.25026346 1 N N9 1 0.50000000 0.50000000 0.74973654 1 " CaBaHg2,agm002656353,0.4745468227582677,95.31476989097884,71.16361080489962,0.7124829651054487,"# generated using pymatgen data_BaCaHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55794970 _cell_length_b 5.55794970 _cell_length_c 5.55794970 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaHg2 _chemical_formula_sum 'Ba1 Ca1 Hg2' _cell_volume 121.40283768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ca Ca1 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 " CrMn4Mo,subst1110025,0.749416521889399,295.54272073017523,268.155146818505,11.356066730221675,"# generated using pymatgen data_Mn4CrMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59911351 _cell_length_b 4.59911351 _cell_length_c 4.59911351 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4CrMo _chemical_formula_sum 'Mn4 Cr1 Mo1' _cell_volume 68.78716113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12300023 0.62566692 0.62566692 1 Mn Mn2 1 0.62566692 0.62566692 0.12300023 1 Mn Mn3 1 0.62566692 0.62566692 0.62566692 1 Mn Mn4 1 0.62566692 0.12300023 0.62566692 1 Mo Mo5 1 0.25000000 0.25000000 0.25000000 1 " CNNbTa,agm005200559,0.6620568510498444,477.9943745874515,339.8462232365952,10.654361192554711,"# generated using pymatgen data_TaNbCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68239513 _cell_length_b 5.68239438 _cell_length_c 5.68239513 _cell_angle_alpha 31.13711184 _cell_angle_beta 31.13710193 _cell_angle_gamma 31.13711184 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbCN _chemical_formula_sum 'Ta1 Nb1 C1 N1' _cell_volume 43.53060191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.55343087 0.55343266 0.55343087 1 Nb Nb1 1 0.37663420 0.37663541 0.37663420 1 C C2 1 0.96501391 0.96501702 0.96501391 1 N N3 1 0.13659309 0.13659353 0.13659309 1 " SiCoZr,agm002317095,0.2766511811171256,325.1023956457951,277.05515404135605,0.0564918134053573,"# generated using pymatgen data_ZrCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72136834 _cell_length_b 3.72136834 _cell_length_c 6.33651900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCoSi _chemical_formula_sum 'Zr2 Co2 Si2' _cell_volume 87.75180489 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33031815 1 Zr Zr1 1 0.50000000 0.00000000 0.66968161 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.78389971 1 Si Si5 1 0.50000000 0.00000000 0.21610006 1 " NV2Ir,agm005120422,0.471897175600094,413.4586772447565,300.53207939184983,2.9371226179491523,"# generated using pymatgen data_V2IrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65576634 _cell_length_b 6.65576695 _cell_length_c 6.65576634 _cell_angle_alpha 24.34374473 _cell_angle_beta 24.34375867 _cell_angle_gamma 24.34374473 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2IrN _chemical_formula_sum 'V2 Ir1 N1' _cell_volume 44.03955550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.05818438 0.05818414 0.05818438 1 V V1 1 0.27614837 0.27614724 0.27614837 1 Ir Ir2 1 0.49915019 0.49914814 0.49915019 1 N N3 1 0.66650612 0.66650338 0.66650612 1 " Ti2VPd,agm001116344,0.4701309807207192,279.44835665507753,246.4015041854585,2.3632723845631234,"# generated using pymatgen data_Ti2VPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06776410 _cell_length_b 3.06776410 _cell_length_c 6.27578638 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VPd _chemical_formula_sum 'Ti2 V1 Pd1' _cell_volume 59.06253396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76207927 1 Ti Ti1 1 0.00000000 0.00000000 0.23792093 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000010 1 " P2CaTc2,agm003407492,0.3293398208780926,333.1756798329248,269.1325371098972,0.3033997962401231,"# generated using pymatgen data_Ca(TcP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59392489 _cell_length_b 5.59392489 _cell_length_c 5.59392489 _cell_angle_alpha 62.60854527 _cell_angle_beta 43.11078202 _cell_angle_gamma 43.11078202 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(TcP)2 _chemical_formula_sum 'Ca1 Tc2 P2' _cell_volume 80.75341864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.24999996 -0.25000004 1 Tc Tc2 1 -0.50000000 0.74999996 0.24999996 1 P P3 1 0.00000000 0.63236631 0.63236631 1 P P4 1 0.00000000 0.36763352 0.36763352 1 " NbMoTaW,agm001391026,0.3103693042171639,247.49900437133155,220.08248975681605,0.1483119476928045,"# generated using pymatgen data_TaNbMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52649285 _cell_length_b 4.52649285 _cell_length_c 4.52649285 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMoW _chemical_formula_sum 'Ta1 Nb1 Mo1 W1' _cell_volume 65.57986519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 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 " AlNb6Mo,agm003768522,0.5514085466721593,239.7084555617008,216.64312649533292,3.868299187085426,"# generated using pymatgen data_Nb6AlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15060665 _cell_length_b 5.15060665 _cell_length_c 5.15060665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlMo _chemical_formula_sum 'Nb6 Al1 Mo1' _cell_volume 136.63915069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24600940 1 Nb Nb1 1 0.75399060 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24600940 0.00000000 1 Nb Nb3 1 0.24600940 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75399060 1 Nb Nb5 1 0.50000000 0.75399060 0.00000000 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Mo Mo7 1 0.00000000 0.00000000 0.00000000 1 " Ti2GeTc,agm001113319,0.5595518377293092,275.91834805404125,242.9874466147856,4.564621882747606,"# generated using pymatgen data_Ti2TcGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24495539 _cell_length_b 3.24495539 _cell_length_c 5.60851599 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcGe _chemical_formula_sum 'Ti2 Tc1 Ge1' _cell_volume 59.05618981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74838323 1 Ti Ti1 1 0.00000000 0.00000000 0.25161695 1 Tc Tc2 1 0.50000000 0.50000000 0.50000006 1 Ge Ge3 1 0.50000000 0.50000000 0.00000000 1 " Re5Os,agm003204025,0.6526364730739949,208.5408465672383,196.20185022467695,5.874344163600752,"# generated using pymatgen data_Re5Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76531696 _cell_length_b 4.76531530 _cell_length_c 4.39957412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re5Os _chemical_formula_sum 'Re5 Os1' _cell_volume 86.52162223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33209566 0.33209572 0.00000000 1 Re Re1 1 0.00000023 0.66790485 0.00000000 1 Re Re2 1 0.66790450 0.00000000 0.00000000 1 Re Re3 1 0.66666672 0.33333345 0.50000000 1 Re Re4 1 0.33333351 0.66666701 0.50000000 1 Os Os5 1 0.00000000 0.00000000 0.50000000 1 " LiAlScPt,agm001301135,0.4260111481857078,294.26286792503026,210.90966761355375,1.2682141622600394,"# generated using pymatgen data_LiScAlPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44216171 _cell_length_b 4.44216171 _cell_length_c 4.44216171 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScAlPt _chemical_formula_sum 'Li1 Sc1 Al1 Pt1' _cell_volume 61.98235794 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.50000000 1.50000000 -0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " Ni3Sb,agm001282484,0.25784414345317,208.75987169013405,187.3497553741626,0.0155551746305273,"# generated using pymatgen data_Ni3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46863437 _cell_length_b 4.46863437 _cell_length_c 4.46863437 _cell_angle_alpha 71.93873625 _cell_angle_beta 49.07907091 _cell_angle_gamma 49.07907091 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3Sb _chemical_formula_sum 'Ni3 Sb1' _cell_volume 49.82858587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.25000000 1 Ni Ni1 1 0.00000000 0.50000000 0.50000000 1 Ni Ni2 1 0.50000000 0.25000000 -0.25000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 " Ti2ZnHf,agm001115832,0.5250027857393607,217.83954262169055,169.6356827553518,2.547299327909698,"# generated using pymatgen data_HfTi2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02271154 _cell_length_b 3.02271154 _cell_length_c 7.50366680 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Zn _chemical_formula_sum 'Hf1 Ti2 Zn1' _cell_volume 68.55939083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Ti Ti1 1 0.00000000 0.00000000 0.77347844 1 Ti Ti2 1 0.00000000 0.00000000 0.22652140 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " HZr2Cd,agm005108858,0.4634742079346767,275.0364817151751,167.68336747235088,1.5144194725869862,"# generated using pymatgen data_Zr2CdH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53867277 _cell_length_b 7.53867277 _cell_length_c 7.53867277 _cell_angle_alpha 32.68506494 _cell_angle_beta 22.95289341 _cell_angle_gamma 22.95289341 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CdH _chemical_formula_sum 'Zr2 Cd1 H1' _cell_volume 65.10092511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71103783 0.71103783 1 Zr Zr1 1 0.00000000 0.38325579 0.38325579 1 Cd Cd2 1 0.00000000 0.04932587 0.04932587 1 H H3 1 0.00000000 0.85421562 0.85421562 1 " MgRuRhHf,agm001313724,0.219592899101317,220.6212672684592,194.80107787668263,0.0010357544874754,"# generated using pymatgen data_HfMgRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45101492 _cell_length_b 4.45101492 _cell_length_c 4.45101492 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMgRuRh _chemical_formula_sum 'Hf1 Mg1 Ru1 Rh1' _cell_volume 62.35368886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 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 " Be2TiHf,agm001116419,0.1768462909503805,340.77786105950787,216.51752634837547,1.5497797486540348e-06,"# generated using pymatgen data_HfTiBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00896617 _cell_length_b 3.00896617 _cell_length_c 5.97632134 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiBe2 _chemical_formula_sum 'Hf1 Ti1 Be2' _cell_volume 54.10888065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Be Be2 1 0.00000000 0.00000000 0.77302292 1 Be Be3 1 0.00000000 0.00000000 0.22697693 1 " YRu2Ta,agm003186705,0.2358048318010981,222.75202694822565,205.54324258002003,0.0042716521851533,"# generated using pymatgen data_YTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19143282 _cell_length_b 3.19143282 _cell_length_c 6.74848256 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTaRu2 _chemical_formula_sum 'Y1 Ta1 Ru2' _cell_volume 68.73493769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.78013182 1 Ru Ru3 1 0.00000000 0.00000000 0.21986823 1 " Mo2Os2RhW,subst746401,0.8332459761586332,209.28546178139973,187.25965503569716,9.955462851088848,"# generated using pymatgen data_Mo2Os2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77806620 _cell_length_b 4.75154242 _cell_length_c 6.83937452 _cell_angle_alpha 75.83625255 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2Os2RhW _chemical_formula_sum 'Mo2 Os2 Rh1 W1' _cell_volume 87.53593188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23201699 0.34059080 1 Mo Mo1 1 1.00000000 0.76798301 0.65940920 1 Os Os2 1 0.50000000 0.73688721 0.33158156 1 Os Os3 1 0.50000000 0.26311279 0.66841844 1 Rh Rh4 1 0.50000000 0.50000000 0.00000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " HSc2YLa,agm001651404,0.4510380154290773,199.4720336741509,159.7185140658184,1.2705832457307793,"# generated using pymatgen data_LaYSc2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78106210 _cell_length_b 4.78106210 _cell_length_c 4.84862329 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYSc2H _chemical_formula_sum 'La1 Y1 Sc2 H1' _cell_volume 110.83252126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.49999980 1 Sc Sc2 1 0.00000000 0.50000000 0.00000000 1 Sc Sc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TiZr3,agm001190274,1.195233470405555,171.15156705504594,146.8709806935312,14.184750978235328,"# generated using pymatgen data_Zr3Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37115773 _cell_length_b 4.37115773 _cell_length_c 4.37115773 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ti _chemical_formula_sum 'Zr3 Ti1' _cell_volume 83.51979783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Zr Zr1 1 0.50000000 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 " Ru2TaOs,agm003183834,0.757096657523151,209.20139258621376,190.76240929936043,8.26559653448138,"# generated using pymatgen data_TaOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87254897 _cell_length_b 3.87254897 _cell_length_c 3.85469652 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOsRu2 _chemical_formula_sum 'Ta1 Os1 Ru2' _cell_volume 57.80747893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Os Os1 1 0.00000000 0.00000000 0.50000020 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " ZrNbMo2,agm001149755,0.6380111637851809,222.48635029093973,193.12961618766863,5.444616691789146,"# generated using pymatgen data_ZrNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22980557 _cell_length_b 3.22980557 _cell_length_c 6.57104913 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbMo2 _chemical_formula_sum 'Zr1 Nb1 Mo2' _cell_volume 68.54684553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.76211851 1 Mo Mo3 1 0.00000000 0.00000000 0.23788139 1 " AlGaRu2,agm001197044,0.31664552860952,235.8084536880377,208.25546660405783,0.1680705928796673,"# generated using pymatgen data_AlGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21801914 _cell_length_b 4.21801914 _cell_length_c 2.98211001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaRu2 _chemical_formula_sum 'Al1 Ga1 Ru2' _cell_volume 53.05676322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000028 1 Ga Ga1 1 0.00000000 0.00000000 0.50000028 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " MoTcW2,agm003183393,0.793275437512084,219.85967019676423,200.09579100263755,9.603219280860996,"# generated using pymatgen data_TcMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42071359 _cell_length_b 4.42071359 _cell_length_c 3.11387108 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoW2 _chemical_formula_sum 'Tc1 Mo1 W2' _cell_volume 60.85347526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Mo Mo1 1 0.50000000 0.50000000 0.49999986 1 W W2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.00000000 0.00000000 1 " NCa3In,agm002533717,0.3337029741605056,218.5608410329836,148.19166006668303,0.1859044681315937,"# generated using pymatgen data_Ca3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88068183 _cell_length_b 4.88068183 _cell_length_c 4.88068183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3InN _chemical_formula_sum 'Ca3 In1 N1' _cell_volume 116.26299075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.50000000 1 Ca Ca2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " RuRh3,agm003165683,0.4203319410304546,269.8176670812068,260.15715466291743,1.453812347011599,"# generated using pymatgen data_RuRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66690919 _cell_length_b 2.66690919 _cell_length_c 7.57747576 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh3 _chemical_formula_sum 'Ru1 Rh3' _cell_volume 53.89407381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Rh Rh1 1 0.00000000 0.00000000 0.74628157 1 Rh Rh2 1 0.00000000 0.00000000 0.25371857 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " VPt3,agm002192227,0.5123048377390511,190.1529508603777,157.21505023213032,2.149885398185292,"# generated using pymatgen data_VPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44926051 _cell_length_b 5.44925861 _cell_length_c 4.47738490 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPt3 _chemical_formula_sum 'V2 Pt6' _cell_volume 115.14100103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000037 1 V V1 1 0.66666672 0.33333345 0.25000012 1 Pt Pt2 1 0.65974738 0.82987396 0.25000012 1 Pt Pt3 1 0.17012658 0.82987396 0.25000012 1 Pt Pt4 1 0.17012650 0.34025300 0.25000012 1 Pt Pt5 1 0.34025285 0.17012650 0.75000037 1 Pt Pt6 1 0.82987365 0.17012650 0.75000037 1 Pt Pt7 1 0.82987373 0.65974747 0.75000037 1 " GeMo6Ru,subst74074,0.9116558870701726,223.7145909223688,197.58136958748253,12.471976029866772,"# generated using pymatgen data_GeMo6Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92309217 _cell_length_b 4.92309217 _cell_length_c 4.92309217 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeMo6Ru _chemical_formula_sum 'Ge1 Mo6 Ru1' _cell_volume 119.32018014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.50000000 0.75336107 1 Mo Mo2 1 0.50000000 0.24663893 0.00000000 1 Mo Mo3 1 0.75336107 0.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.24663893 1 Mo Mo5 1 0.50000000 0.75336107 0.00000000 1 Mo Mo6 1 0.24663893 0.00000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " Al2HfAu,agm001196276,0.3252629309874851,214.02409990569248,152.9212836138472,0.155619788635664,"# generated using pymatgen data_HfAl2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12956241 _cell_length_b 4.12956241 _cell_length_c 3.94204311 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl2Au _chemical_formula_sum 'Hf1 Al2 Au1' _cell_volume 67.22478722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.00000000 0.00000000 0.49999979 1 " H2V2Co,agm002925724,0.4791277353773269,516.1389183814194,276.10719088367284,2.8855472074442217,"# generated using pymatgen data_V2CoH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07555056 _cell_length_b 6.07555056 _cell_length_c 6.07555056 _cell_angle_alpha 35.77527272 _cell_angle_beta 25.08793592 _cell_angle_gamma 25.08793592 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CoH2 _chemical_formula_sum 'V2 Co1 H2' _cell_volume 40.26926295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64425669 0.64425669 1 V V1 1 0.00000000 0.35574327 0.35574327 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 -0.50000000 0.74999998 0.24999998 1 H H4 1 0.50000000 0.24999998 -0.25000002 1 " VMo5W2,agm003471478,0.2911166492633708,288.01177699366366,265.05906435744606,0.0951782408844622,"# generated using pymatgen data_VMo5W2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40018944 _cell_length_b 5.40018944 _cell_length_c 5.40018944 _cell_angle_alpha 109.51196118 _cell_angle_beta 70.54914580 _cell_angle_gamma 70.54914580 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo5W2 _chemical_formula_sum 'V1 Mo5 W2' _cell_volume 121.22855516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 -0.00000020 -0.00000020 1 Mo Mo2 1 0.00000000 0.00000020 -0.49999980 1 Mo Mo3 1 0.00000000 0.49999980 -0.00000020 1 Mo Mo4 1 -0.50000000 0.49999980 0.49999980 1 Mo Mo5 1 0.00000000 0.49999960 0.49999960 1 W W6 1 -0.50000000 0.50000000 0.00000000 1 W W7 1 0.50000000 0.00000000 -0.50000000 1 " Al2TiAg,agm001196552,0.1981938333329306,302.147071284007,251.3029355640361,0.0001055798915426,"# generated using pymatgen data_TiAl2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06787463 _cell_length_b 4.06787463 _cell_length_c 3.79625451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Ag _chemical_formula_sum 'Ti1 Al2 Ag1' _cell_volume 62.81891633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 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 " Al3Ru2,agm002134010,0.1862063013287316,347.13438762689043,283.0226175261239,1.5803981397992574e-05,"# generated using pymatgen data_Al3Ru2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44174802 _cell_length_b 7.44174802 _cell_length_c 7.44174802 _cell_angle_alpha 33.97385247 _cell_angle_beta 23.84444755 _cell_angle_gamma 23.84444755 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ru2 _chemical_formula_sum 'Al3 Ru2' _cell_volume 67.28273343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19400879 0.19400879 1 Al Al2 1 0.00000000 0.80599130 0.80599130 1 Ru Ru3 1 0.00000000 0.39402064 0.39402064 1 Ru Ru4 1 0.00000000 0.60597942 0.60597942 1 " Be4ScOs,agm003202357,0.5638155403841998,453.5907847208392,300.6774439785038,5.81910681938977,"# generated using pymatgen data_ScBe4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48106645 _cell_length_b 4.48106645 _cell_length_c 4.48106645 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBe4Os _chemical_formula_sum 'Sc1 Be4 Os1' _cell_volume 63.62519898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37730140 1.62269860 -0.37730140 1 Be Be2 1 -0.37730140 1.62269860 -0.86809580 1 Be Be3 1 -0.37730140 1.13190420 -0.37730140 1 Be Be4 1 -0.86809580 1.62269860 -0.37730140 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " BeZnRh2,agm003172806,0.3143886704678144,273.67326584543684,213.93511771041315,0.1621430953268506,"# generated using pymatgen data_BeZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82920890 _cell_length_b 2.82920890 _cell_length_c 5.91170273 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeZnRh2 _chemical_formula_sum 'Be1 Zn1 Rh2' _cell_volume 47.31976938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.72603850 1 Rh Rh3 1 0.00000000 0.00000000 0.27396159 1 " BNNiLu,agm002137803,0.4425272477441767,549.1114162912828,401.7665596362561,2.9210022521255405,"# generated using pymatgen data_LuNiBN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38285579 _cell_length_b 3.38285579 _cell_length_c 7.39407705 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuNiBN _chemical_formula_sum 'Lu2 Ni2 B2 N2' _cell_volume 84.61569805 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.83481862 1 Lu Lu1 1 0.50000000 0.00000000 0.16518138 1 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 B B4 1 0.00000000 0.50000000 0.33646849 1 B B5 1 0.50000000 0.00000000 0.66353151 1 N N6 1 0.50000000 0.00000000 0.86178264 1 N N7 1 0.00000000 0.50000000 0.13821732 1 " ScZr,agm003187680,0.6351131432774697,195.7908626332533,172.62196819595405,4.802030198289742,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22970186 _cell_length_b 3.22970073 _cell_length_c 10.17078653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc _chemical_formula_sum 'Zr2 Sc2' _cell_volume 91.87764066 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37625314 1 Zr Zr1 1 0.66666672 0.33333345 0.62374686 1 Sc Sc2 1 0.33333351 0.66666701 0.87070773 1 Sc Sc3 1 0.66666672 0.33333345 0.12929231 1 " ScTcTaOs,agm001388031,0.3512377191553568,248.08779536772047,223.77343771868172,0.4131901218900724,"# generated using pymatgen data_ScTaTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46882162 _cell_length_b 4.46882162 _cell_length_c 4.46882162 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTaTcOs _chemical_formula_sum 'Sc1 Ta1 Tc1 Os1' _cell_volume 63.10504220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " V2MoRe,agm001150760,0.2485759296871564,331.49184829873184,297.10771788294386,0.0145189868499975,"# generated using pymatgen data_V2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01598517 _cell_length_b 3.01598517 _cell_length_c 6.05988630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReMo _chemical_formula_sum 'V2 Re1 Mo1' _cell_volume 55.12173518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75161911 1 V V1 1 0.00000000 0.00000000 0.24838109 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000010 1 " NiZn2,agm003158303,0.2329773782644408,217.6996682939896,192.53962797841297,0.0032356433511028,"# generated using pymatgen data_Zn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58835536 _cell_length_b 5.58835536 _cell_length_c 5.58835536 _cell_angle_alpha 39.21745089 _cell_angle_beta 27.45465701 _cell_angle_gamma 27.45465701 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2Ni _chemical_formula_sum 'Zn2 Ni1' _cell_volume 37.03112566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84505779 0.84505779 1 Zn Zn1 1 0.00000000 0.15494236 0.15494236 1 Ni Ni2 1 0.00000000 0.50000008 0.50000008 1 " CMgY2,agm002258715,0.4326389032111866,285.394250955914,181.4697563512369,1.181078452271939,"# generated using pymatgen data_Y2MgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52047944 _cell_length_b 3.52047821 _cell_length_c 17.23805574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgC _chemical_formula_sum 'Y4 Mg2 C2' _cell_volume 185.02155831 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.42188527 1 Y Y1 1 0.66666672 0.33333345 0.57811469 1 Y Y2 1 0.66666672 0.33333345 0.92188527 1 Y Y3 1 0.33333351 0.66666701 0.07811471 1 Mg Mg4 1 0.33333351 0.66666701 0.74999998 1 Mg Mg5 1 0.66666672 0.33333345 0.25000000 1 C C6 1 0.00000000 0.00000000 0.49999998 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " C2MoW,agm003191694,0.1290390545966101,641.7837061442881,514.9697054271237,2.4837749477578736e-22,"# generated using pymatgen data_MoWC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40975043 _cell_length_b 5.40975043 _cell_length_c 5.40975043 _cell_angle_alpha 30.65753846 _cell_angle_beta 43.86447061 _cell_angle_gamma 30.59903962 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoWC2 _chemical_formula_sum 'Mo1 W1 C2' _cell_volume 40.97677899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.54108406 0.99999970 0.54108436 1 W W1 1 0.79142412 0.49999970 0.29142442 1 C C2 1 0.95814195 0.99999970 0.95814225 1 C C3 1 0.20935067 0.50000000 0.70935067 1 " MgZn2Zr,agm002161557,0.2300141243378339,203.92800345802576,171.5172695374646,0.0022830778902365,"# generated using pymatgen data_MgZrZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59569422 _cell_length_b 4.59569422 _cell_length_c 4.59569422 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrZn2 _chemical_formula_sum 'Mg1 Zr1 Zn2' _cell_volume 68.63385218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn3 1 -0.75000000 2.25000000 -0.75000000 1 " AgCd2Au,agm003187173,0.2641648035813442,126.51119482565645,106.71818028631417,0.0122763547537707,"# generated using pymatgen data_Cd2AgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19005508 _cell_length_b 5.19005508 _cell_length_c 5.19005508 _cell_angle_alpha 68.00562096 _cell_angle_beta 46.58656873 _cell_angle_gamma 46.58656873 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2AgAu _chemical_formula_sum 'Cd2 Ag1 Au1' _cell_volume 72.49235445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Ag Ag2 1 0.00000000 0.50000010 0.50000010 1 Au Au3 1 0.50000000 0.25000005 -0.24999995 1 " Nb3RhRu2,subst1396761,1.4458974773199114,142.06708897367108,41.1723807413476,5.1508665500093205,"# generated using pymatgen data_Nb3Ru2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97013003 _cell_length_b 2.97013003 _cell_length_c 10.56658158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ru2Rh _chemical_formula_sum 'Nb3 Ru2 Rh1' _cell_volume 93.21492129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.67395017 1 Nb Nb2 1 0.00000000 0.00000000 0.32604983 1 Ru Ru3 1 0.50000000 0.50000000 0.84603943 1 Ru Ru4 1 0.50000000 0.50000000 0.15396057 1 Rh Rh5 1 0.50000000 0.50000000 0.50000000 1 " MoTcHf2,agm002162957,0.7672703891710474,187.8277030277449,161.51418852087764,7.228632644724446,"# generated using pymatgen data_Hf2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60138370 _cell_length_b 4.60138370 _cell_length_c 4.60138370 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcMo _chemical_formula_sum 'Hf2 Tc1 Mo1' _cell_volume 68.88907447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Hf Hf1 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 " V4MoHf,agm001186620,0.7963393710870985,238.2604322846857,174.93902238733315,8.53188131895878,"# generated using pymatgen data_HfV4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99953502 _cell_length_b 4.99953502 _cell_length_c 4.99953502 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfV4Mo _chemical_formula_sum 'Hf1 V4 Mo1' _cell_volume 88.36369086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.37483460 0.87549620 0.37483460 1 V V2 1 0.37483460 0.37483460 0.87549620 1 V V3 1 0.37483460 0.37483460 0.37483460 1 V V4 1 0.87549620 0.37483460 0.37483460 1 Mo Mo5 1 0.75000000 0.75000000 0.75000000 1 " VTc,agm002030519,0.2830844049906452,331.5197692807678,314.9275631054828,0.0835016187454566,"# generated using pymatgen data_VTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98887860 _cell_length_b 2.98887860 _cell_length_c 2.98887860 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc _chemical_formula_sum 'V1 Tc1' _cell_volume 26.70083398 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 " TiWRe2,agm001229269,0.2537538798866407,265.8077841530081,241.5458821559288,0.0160018885367233,"# generated using pymatgen data_TiRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38735267 _cell_length_b 4.38735267 _cell_length_c 3.09983138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRe2W _chemical_formula_sum 'Ti1 Re2 W1' _cell_volume 59.66823100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.00000000 0.50000000 0.00000000 1 Re Re2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999986 1 " TcTiZr2,subst216421,2.267066298325945,140.70160852734992,108.40956155377384,21.030917811261183,"# generated using pymatgen data_Zr2TiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67275940 _cell_length_b 4.67275940 _cell_length_c 4.67275940 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiTc _chemical_formula_sum 'Zr2 Ti1 Tc1' _cell_volume 72.14483768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.25000000 0.25000000 0.25000000 1 Zr Zr2 1 0.75000000 0.75000000 0.75000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 " PNiLa,agm002233281,0.3299389367636676,228.1396680071613,183.9754652712692,0.2104970316760219,"# generated using pymatgen data_LaNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98710684 _cell_length_b 3.98710545 _cell_length_c 4.02973699 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNiP _chemical_formula_sum 'La1 Ni1 P1' _cell_volume 55.47826599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.33333351 0.66666701 0.50000000 1 P P2 1 0.66666672 0.33333345 0.50000000 1 " Li2GePt,agm002156348,0.5283979294451933,243.7513471036715,143.87747091834578,2.217568692531598,"# generated using pymatgen data_Li2GePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22532835 _cell_length_b 4.22532835 _cell_length_c 4.22532835 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GePt _chemical_formula_sum 'Li2 Ge1 Pt1' _cell_volume 53.34164368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 -0.50000000 1.50000000 -0.50000000 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.75000000 2.25000000 -0.75000000 1 " Al5ScFe,agm002196490,0.227956806877557,348.0857320795946,305.13753003023794,0.0034308108914666,"# generated using pymatgen data_ScAl5Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10025022 _cell_length_b 4.10025022 _cell_length_c 6.63024812 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl5Fe _chemical_formula_sum 'Sc1 Al5 Fe1' _cell_volume 111.46807538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.30590773 1 Al Al2 1 0.00000000 0.50000000 0.69409246 1 Al Al3 1 0.50000000 0.00000000 0.30590773 1 Al Al4 1 0.50000000 0.00000000 0.69409246 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000006 1 " AlCuGa,agm001237551,0.2830391773078715,280.93832196624214,241.06463895680287,0.0638461076786676,"# generated using pymatgen data_AlGaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03497082 _cell_length_b 4.03497082 _cell_length_c 4.03497082 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaCu _chemical_formula_sum 'Al1 Ga1 Cu1' _cell_volume 46.45219039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 " MoW2Re,agm003185879,0.6664979531342238,221.5847952534259,203.7446354543612,6.460942874837957,"# generated using pymatgen data_ReMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12830886 _cell_length_b 3.12830886 _cell_length_c 6.26481701 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoW2 _chemical_formula_sum 'Re1 Mo1 W2' _cell_volume 61.30948082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.75141507 1 W W3 1 0.00000000 0.00000000 0.24858473 1 " VNbPt2,agm001810103,0.4643459862162067,234.35362804873935,206.77814995058924,1.877193867730241,"# generated using pymatgen data_NbVPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72645116 _cell_length_b 2.72645116 _cell_length_c 7.96664393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVPt2 _chemical_formula_sum 'Nb1 V1 Pt2' _cell_volume 59.22033363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 V V1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.76402604 1 Pt Pt3 1 0.00000000 0.00000000 0.23597382 1 " TiIn,agm002191163,0.2473393707407619,252.0650140408055,217.53221648163395,0.0098541210875894,"# generated using pymatgen data_TiIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95451171 _cell_length_b 2.95451171 _cell_length_c 4.22348631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiIn _chemical_formula_sum 'Ti1 In1' _cell_volume 36.86740110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 In In1 1 0.00000000 0.00000000 0.00000000 1 " Al3CoRu2,agm002327382,0.2451146192376519,287.6906845028304,250.0703068410847,0.0098464539979145,"# generated using pymatgen data_Al3CoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93492951 _cell_length_b 2.93492951 _cell_length_c 8.78401804 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3CoRu2 _chemical_formula_sum 'Al3 Co1 Ru2' _cell_volume 75.66387335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65924576 1 Al Al2 1 0.00000000 0.00000000 0.34075411 1 Co Co3 1 0.50000000 0.50000000 0.49999993 1 Ru Ru4 1 0.50000000 0.50000000 0.82727925 1 Ru Ru5 1 0.50000000 0.50000000 0.17272061 1 " TiMoTc2,agm001116551,0.2893637361450369,291.36033557214506,270.4184742122199,0.0910894066223432,"# generated using pymatgen data_TiTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07445343 _cell_length_b 3.07445343 _cell_length_c 6.17380072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2Mo _chemical_formula_sum 'Ti1 Tc2 Mo1' _cell_volume 58.35639372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Tc Tc1 1 0.00000000 0.00000000 0.74968724 1 Tc Tc2 1 0.00000000 0.00000000 0.25031296 1 Mo Mo3 1 0.50000000 0.50000000 0.50000010 1 " Al3Ni2Ru,agm002327425,0.2155801683918698,307.8404836652948,245.6185871061177,0.0008756193541665,"# generated using pymatgen data_Al3Ni2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96812374 _cell_length_b 2.96812374 _cell_length_c 8.36774038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ni2Ru _chemical_formula_sum 'Al3 Ni2 Ru1' _cell_volume 73.71777229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66928684 1 Al Al2 1 0.00000000 0.00000000 0.33071323 1 Ni Ni3 1 0.50000000 0.50000000 0.84090402 1 Ni Ni4 1 0.50000000 0.50000000 0.15909605 1 Ru Ru5 1 0.50000000 0.50000000 0.50000004 1 " Ni6SnHf,agm003771832,0.1553272250039153,237.37829703616367,209.45167610261453,6.671735087427636e-10,"# generated using pymatgen data_HfNi6Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22305207 _cell_length_b 5.22305025 _cell_length_c 4.21125287 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNi6Sn _chemical_formula_sum 'Hf1 Ni6 Sn1' _cell_volume 99.49252680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999975 1 Ni Ni1 1 0.98178399 0.49089218 0.00000000 1 Ni Ni2 1 0.50910811 0.01821622 0.00000000 1 Ni Ni3 1 0.50910829 0.49089218 0.00000000 1 Ni Ni4 1 0.34972113 0.17486066 0.49999975 1 Ni Ni5 1 0.82513963 0.65027926 0.49999975 1 Ni Ni6 1 0.82513953 0.17486066 0.49999975 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " CV2Ga,agm005117058,0.2141708342422028,519.3012232830538,380.2164059156447,0.0011696766576948,"# generated using pymatgen data_V2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63311034 _cell_length_b 6.63311067 _cell_length_c 6.63311034 _cell_angle_alpha 25.15362515 _cell_angle_beta 25.15360542 _cell_angle_gamma 25.15362515 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GaC _chemical_formula_sum 'V2 Ga1 C1' _cell_volume 46.39493288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94283371 0.94283371 0.94283371 1 V V1 1 0.72360149 0.72360149 0.72360149 1 Ga Ga2 1 0.50057566 0.50057566 0.50057566 1 C C3 1 0.33296042 0.33296042 0.33296042 1 " TiTaW,agm001259663,0.6398234942202279,228.2985453458476,196.09906219394765,5.5743057432871295,"# generated using pymatgen data_TaTiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50869935 _cell_length_b 4.50869778 _cell_length_c 2.79407706 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiW _chemical_formula_sum 'Ta1 Ti1 W1' _cell_volume 49.18938162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69497279 1 Ti Ti1 1 0.66666672 0.33333345 0.31127838 1 W W2 1 0.00000000 0.00000000 0.99374899 1 " Ru2InTa,agm003187210,0.1555741908572142,228.7015735583008,208.0227260156824,7.523346542193683e-10,"# generated using pymatgen data_TaInRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16958944 _cell_length_b 3.16958944 _cell_length_c 6.31631663 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaInRu2 _chemical_formula_sum 'Ta1 In1 Ru2' _cell_volume 63.45559427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.50000000 0.50000000 0.49999990 1 Ru Ru2 1 0.00000000 0.00000000 0.76620452 1 Ru Ru3 1 0.00000000 0.00000000 0.23379528 1 " H2ZnRh2,agm002924184,0.249488533191427,732.0613525500733,309.5694601896566,0.0160042810161616,"# generated using pymatgen data_Zn(HRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69238007 _cell_length_b 5.69238007 _cell_length_c 5.69238007 _cell_angle_alpha 42.98398753 _cell_angle_beta 30.02900967 _cell_angle_gamma 30.02900967 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(HRh)2 _chemical_formula_sum 'Zn1 H2 Rh2' _cell_volume 46.07402418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.50000000 0.75000019 0.25000019 1 H H2 1 0.50000000 0.25000019 0.75000019 1 Rh Rh3 1 0.00000000 0.64570074 0.64570074 1 Rh Rh4 1 0.00000000 0.35429951 0.35429951 1 " LiN4Zr2Ta,agm004837192,0.802966744213117,444.1933468561461,300.0940819987854,14.921405610540956,"# generated using pymatgen data_LiZr2TaN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45038542 _cell_length_b 5.45038542 _cell_length_c 5.45038542 _cell_angle_alpha 69.49358822 _cell_angle_beta 47.53372661 _cell_angle_gamma 47.53372661 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr2TaN4 _chemical_formula_sum 'Li1 Zr2 Ta1 N4' _cell_volume 86.43476439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999995 0.74999995 1 Zr Zr2 1 0.50000000 0.74999995 0.24999995 1 Ta Ta3 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 0.74445729 0.74445729 1 N N7 1 0.00000000 0.25554266 0.25554266 1 " AlSc2Cd,agm002632403,0.1723729470156825,248.60011129604067,192.78520438987505,4.2036725436700724e-07,"# generated using pymatgen data_Sc2AlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84425507 _cell_length_b 4.84425507 _cell_length_c 4.84425507 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlCd _chemical_formula_sum 'Sc2 Al1 Cd1' _cell_volume 80.38333299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Cd Cd3 1 -0.50000000 1.50000000 -0.50000000 1 " Co2TaOs,agm003192062,0.3969384981550379,259.62072625317336,231.40681299576383,0.9434948816701434,"# generated using pymatgen data_TaCo2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72087885 _cell_length_b 3.72087885 _cell_length_c 3.66676239 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCo2Os _chemical_formula_sum 'Ta1 Co2 Os1' _cell_volume 50.76610304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.49999990 1 " NTi2Pd,agm005103895,0.5076556753870759,336.9793340463718,205.80190421327768,2.723968435209791,"# generated using pymatgen data_Ti2PdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82346252 _cell_length_b 6.82346119 _cell_length_c 6.82346252 _cell_angle_alpha 24.90693760 _cell_angle_beta 24.90696363 _cell_angle_gamma 24.90693760 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PdN _chemical_formula_sum 'Ti2 Pd1 N1' _cell_volume 49.56682654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94198179 0.94198557 0.94198179 1 Ti Ti1 1 0.72522400 0.72522691 0.72522400 1 Pd Pd2 1 0.50031886 0.50032087 0.50031886 1 N N3 1 0.33245425 0.33245558 0.33245425 1 " HZrLu3,agm001106437,0.6392026201690006,183.99716471782295,137.9216321575235,3.921749269630501,"# generated using pymatgen data_Lu3ZrH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67475569 _cell_length_b 4.67475569 _cell_length_c 4.67475569 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3ZrH _chemical_formula_sum 'Lu3 Zr1 H1' _cell_volume 102.15902920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.00000000 1 Lu Lu1 1 0.00000000 0.00000000 0.50000000 1 Lu Lu2 1 0.50000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " H3Hf,agm001828200,0.574054401263183,975.2939910830156,536.9952402103767,11.04150738460744,"# generated using pymatgen data_HfH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05210363 _cell_length_b 3.05210363 _cell_length_c 3.05210363 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfH3 _chemical_formula_sum 'Hf1 H3' _cell_volume 28.43137267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.50000000 0.50000000 1 H H2 1 0.50000000 0.50000000 0.00000000 1 H H3 1 0.50000000 0.00000000 0.50000000 1 " Sc2RuIn,agm003186520,0.2141497102132234,248.91713304226928,195.6785842186285,0.0006005394377795,"# generated using pymatgen data_Sc2InRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24184330 _cell_length_b 3.24184330 _cell_length_c 7.18122753 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InRu _chemical_formula_sum 'Sc2 In1 Ru1' _cell_volume 75.47145519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71068199 1 Sc Sc1 1 0.00000000 0.00000000 0.28931783 1 In In2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999991 1 " Tc2SbHf,agm001227480,0.3840258701411828,213.4324757744358,193.554782130852,0.6476393495477427,"# generated using pymatgen data_HfTc2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46742724 _cell_length_b 4.46742724 _cell_length_c 3.32018299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2Sb _chemical_formula_sum 'Hf1 Tc2 Sb1' _cell_volume 66.26390036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999973 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 Sb Sb3 1 0.00000000 0.00000000 0.49999973 1 " BeAlRh2,agm003186188,0.1377028688883873,381.2173418287189,282.561591314238,5.679789176200225e-16,"# generated using pymatgen data_BeAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86489026 _cell_length_b 2.86489026 _cell_length_c 5.74691830 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlRh2 _chemical_formula_sum 'Be1 Al1 Rh2' _cell_volume 47.16838490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.73506851 1 Rh Rh3 1 0.00000000 0.00000000 0.26493129 1 " MgMoRu2,agm003192719,0.6184535873213237,193.8211884517212,154.22810616683725,3.983152556538761,"# generated using pymatgen data_MgMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05936395 _cell_length_b 3.05936395 _cell_length_c 6.24883346 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMoRu2 _chemical_formula_sum 'Mg1 Mo1 Ru2' _cell_volume 58.48725497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000005 1 Ru Ru2 1 0.00000000 0.00000000 0.73576961 1 Ru Ru3 1 0.00000000 0.00000000 0.26423058 1 " ScRhPt2,agm002314248,0.3032083176015947,212.0033869974849,192.50655888058964,0.1041260527340212,"# generated using pymatgen data_ScPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89672867 _cell_length_b 3.89672867 _cell_length_c 3.97071586 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPt2Rh _chemical_formula_sum 'Sc1 Pt2 Rh1' _cell_volume 60.29331232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.50000000 0.49999980 1 Pt Pt2 1 0.50000000 0.00000000 0.49999980 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Nb6PdPt,agm003260934,1.360119803330365,174.4847904972362,141.32894544198146,16.19323408964003,"# generated using pymatgen data_Nb6PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13288292 _cell_length_b 5.13288292 _cell_length_c 5.13288292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6PdPt _chemical_formula_sum 'Nb6 Pd1 Pt1' _cell_volume 135.23343368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75127570 1 Nb Nb1 1 0.50000000 0.24872440 0.00000000 1 Nb Nb2 1 0.75127570 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24872440 1 Nb Nb4 1 0.50000000 0.75127570 0.00000000 1 Nb Nb5 1 0.24872440 0.00000000 0.50000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " WOs3,agm003164012,0.5862050378083543,201.8668130755513,195.272791990372,4.260261200070087,"# generated using pymatgen data_Os3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85624926 _cell_length_b 3.85624926 _cell_length_c 3.85624926 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os3W _chemical_formula_sum 'Os3 W1' _cell_volume 57.34496516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " Nb2MoRe,agm001149742,0.2641035635245601,274.0527830603619,250.84592728708728,0.0287564447987691,"# generated using pymatgen data_Nb2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17997401 _cell_length_b 3.17997401 _cell_length_c 6.38545778 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReMo _chemical_formula_sum 'Nb2 Re1 Mo1' _cell_volume 64.57124796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75093067 1 Nb Nb1 1 0.00000000 0.00000000 0.24906933 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " MgPNi,agm002285915,0.3745994361891465,288.61564239453804,219.3295586839144,0.6288014764445925,"# generated using pymatgen data_MgNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73296578 _cell_length_b 3.73296448 _cell_length_c 3.62358615 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNiP _chemical_formula_sum 'Mg1 Ni1 P1' _cell_volume 43.72975453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.33333351 0.66666701 0.50000000 1 P P2 1 0.66666672 0.33333345 0.50000000 1 " MoHf,agm002101582,0.7417388511055357,180.8451808539056,150.8777444827594,6.260534274080711,"# generated using pymatgen data_HfMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18743118 _cell_length_b 3.18743118 _cell_length_c 7.08861745 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMo _chemical_formula_sum 'Hf2 Mo2' _cell_volume 72.01835093 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.14660016 1 Hf Hf1 1 0.50000000 0.00000000 0.85339962 1 Mo Mo2 1 0.00000000 0.50000000 0.60041620 1 Mo Mo3 1 0.50000000 0.00000000 0.39958357 1 " LiYIn,agm003159647,0.5146057192797908,180.19556996336104,114.29705665092158,1.594366731075834,"# generated using pymatgen data_LiYIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82074986 _cell_length_b 4.82074818 _cell_length_c 3.45532067 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYIn _chemical_formula_sum 'Li1 Y1 In1' _cell_volume 69.54212907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.33333351 0.66666701 0.50000028 1 In In2 1 0.00000000 0.00000000 0.00000000 1 " MoV2Zr,subst1344089,0.9366110768081284,228.23262242308832,189.2771892483827,12.580310529755284,"# generated using pymatgen data_ZrV2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08581748 _cell_length_b 3.08581748 _cell_length_c 6.61735425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrV2Mo _chemical_formula_sum 'Zr1 V2 Mo1' _cell_volume 63.01223055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.50000000 0.50000000 0.50000000 1 V V2 1 0.00000000 0.00000000 0.78434761 1 V V3 1 0.00000000 0.00000000 0.21565239 1 " NbTcRuTa,agm001312766,0.9779214971252396,194.85944865774263,173.20769343168433,12.34221686581468,"# generated using pymatgen data_TaNbTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44815166 _cell_length_b 4.44815166 _cell_length_c 4.44815166 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbTcRu _chemical_formula_sum 'Ta1 Nb1 Tc1 Ru1' _cell_volume 62.23343306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " NiMoTc2,agm003183211,0.5890696885964689,251.91000501166965,237.91522183069551,5.275155198883212,"# generated using pymatgen data_Tc2NiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77739762 _cell_length_b 3.77739762 _cell_length_c 3.74689136 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2NiMo _chemical_formula_sum 'Tc2 Ni1 Mo1' _cell_volume 53.46339152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.50000010 1 Mo Mo3 1 0.50000000 0.50000000 0.50000010 1 " ScLa2Lu,agm001224423,0.7428257555900939,116.6864973989254,98.23245358151424,4.088642680453385,"# generated using pymatgen data_La2LuSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09597652 _cell_length_b 5.09597652 _cell_length_c 4.58396847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2LuSc _chemical_formula_sum 'La2 Lu1 Sc1' _cell_volume 119.04097014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Lu Lu2 1 0.50000000 0.50000000 0.49999978 1 Sc Sc3 1 0.00000000 0.00000000 0.49999978 1 " TcTa2Os,agm003633318,0.8596644539146487,185.38237121177627,164.30887561437825,9.293172075015711,"# generated using pymatgen data_Ta2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45712839 _cell_length_b 4.45712839 _cell_length_c 3.15445239 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcOs _chemical_formula_sum 'Ta2 Tc1 Os1' _cell_volume 62.66633062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Ta Ta1 1 0.00000000 0.50000000 0.49999972 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " Si2ScRu2,agm002186568,0.3529572977317411,291.2887015742872,215.46019005343084,0.4126564879771304,"# generated using pymatgen data_Sc(SiRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46076781 _cell_length_b 5.46076781 _cell_length_c 5.46076781 _cell_angle_alpha 63.86008219 _cell_angle_beta 43.92220262 _cell_angle_gamma 43.92220262 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(SiRu)2 _chemical_formula_sum 'Sc1 Si2 Ru2' _cell_volume 77.31475342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.37202006 0.37202006 1 Si Si2 1 0.00000000 0.62797985 0.62797985 1 Ru Ru3 1 0.50000000 0.24999996 -0.25000004 1 Ru Ru4 1 -0.50000000 0.74999996 0.24999996 1 " Mo2TcW,agm003183403,0.703208468647822,245.54016931971967,230.63157593217923,8.383548440680391,"# generated using pymatgen data_TcMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16514513 _cell_length_b 5.16514513 _cell_length_c 5.16514513 _cell_angle_alpha 50.50276339 _cell_angle_beta 63.02683094 _cell_angle_gamma 35.16148511 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2W _chemical_formula_sum 'Tc1 Mo2 W1' _cell_volume 60.54808142 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49850902 0.00000000 0.49850902 1 Mo Mo1 1 0.00097738 0.00000000 0.00097738 1 Mo Mo2 1 0.25377871 0.50000000 0.75377871 1 W W3 1 0.74673485 0.49999993 0.24673492 1 " Sc2ZrIn,agm003180563,0.4815165677095352,211.5797570385969,189.5404789909106,2.0150101445981825,"# generated using pymatgen data_ZrSc2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44606224 _cell_length_b 4.44606224 _cell_length_c 4.39924965 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2In _chemical_formula_sum 'Zr1 Sc2 In1' _cell_volume 86.96203282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.50000010 1 " Mo2Tc6Zr4,subst176489,1.4255390892248885,182.81414324169043,150.92254830391747,18.246967347183315,"# generated using pymatgen data_Zr2Tc3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29762552 _cell_length_b 5.29762552 _cell_length_c 8.38640386 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Tc3Mo _chemical_formula_sum 'Zr4 Tc6 Mo2' _cell_volume 203.83038073 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43904812 1 Zr Zr1 1 0.66666700 0.33333400 0.93904812 1 Zr Zr2 1 0.66666700 0.33333400 0.56095188 1 Zr Zr3 1 0.33333300 0.66666700 0.06095188 1 Tc Tc4 1 0.65650224 0.82825212 0.75000000 1 Tc Tc5 1 0.34349676 0.17174788 0.25000000 1 Tc Tc6 1 0.82825112 0.17174888 0.25000000 1 Tc Tc7 1 0.17174888 0.34349776 0.75000000 1 Tc Tc8 1 0.17174888 0.82825012 0.75000000 1 Tc Tc9 1 0.82825212 0.65650224 0.25000000 1 Mo Mo10 1 1.00000000 1.00000000 0.50000000 1 Mo Mo11 1 1.00000000 1.00000000 0.00000000 1 " MgAl3Ca,agm002220165,0.208292977453745,294.15348248849745,232.3116521201437,0.0003694516113915,"# generated using pymatgen data_CaMgAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60109642 _cell_length_b 6.60109642 _cell_length_c 6.60109642 _cell_angle_alpha 55.14823417 _cell_angle_beta 38.21197608 _cell_angle_gamma 38.21197608 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgAl3 _chemical_formula_sum 'Ca1 Mg1 Al3' _cell_volume 109.26484075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 0.49999996 1 Mg Mg1 1 -0.50000000 0.74999996 0.24999996 1 Al Al2 1 0.00000000 0.89193647 0.89193647 1 Al Al3 1 0.00000000 0.10806342 0.10806342 1 Al Al4 1 0.50000000 0.24999996 -0.25000004 1 " ZnTc,agm001417106,0.376643019233865,256.72628710483707,213.16169599361615,0.6323237712887133,"# generated using pymatgen data_ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89838453 _cell_length_b 2.89838453 _cell_length_c 6.63746869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTc _chemical_formula_sum 'Zn2 Tc2' _cell_volume 55.75893790 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.00000000 0.87776724 1 Zn Zn1 1 0.00000000 0.50000000 0.12223293 1 Tc Tc2 1 0.50000000 0.00000000 0.38921014 1 Tc Tc3 1 0.00000000 0.50000000 0.61079008 1 " GaZr6Pd,agm003766918,0.7010253317312723,171.41568720804725,149.3084409868804,5.401779694276942,"# generated using pymatgen data_Zr6GaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41206729 _cell_length_b 5.41206729 _cell_length_c 5.41206729 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6GaPd _chemical_formula_sum 'Zr6 Ga1 Pd1' _cell_volume 158.52200754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24849140 1 Zr Zr1 1 0.75150860 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.24849140 0.00000000 1 Zr Zr3 1 0.24849140 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.75150860 1 Zr Zr5 1 0.50000000 0.75150860 0.00000000 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 " TiMoTa,agm002027700,0.7150347413403769,232.64888164838507,200.21843950376888,7.60777744837258,"# generated using pymatgen data_TaTiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51214959 _cell_length_b 4.51214801 _cell_length_c 5.52850677 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiMo _chemical_formula_sum 'Ta2 Ti2 Mo2' _cell_volume 97.47769560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67918937 1 Ta Ta1 1 0.66666672 0.33333345 0.32081022 1 Ti Ti2 1 0.00000000 0.00000000 0.49999984 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 0.33333351 0.66666701 0.17682373 1 Mo Mo5 1 0.66666672 0.33333345 0.82317594 1 " Sc2RuSn,agm001120955,0.3006784201718233,207.49634130868355,146.94927628936148,0.073357146093736,"# generated using pymatgen data_Sc2SnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20768703 _cell_length_b 3.20768703 _cell_length_c 7.44349869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnRu _chemical_formula_sum 'Sc2 Sn1 Ru1' _cell_volume 76.58806391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79414924 1 Sc Sc1 1 0.00000000 0.00000000 0.20585063 1 Sn Sn2 1 0.50000000 0.50000000 0.49999991 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " TeZr7,subst221892,0.8759515127657408,167.28663875119022,144.2899009949568,8.471250602406636,"# generated using pymatgen data_Zr7Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26675101 _cell_length_b 6.26675101 _cell_length_c 6.26675101 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr7Te _chemical_formula_sum 'Zr7 Te1' _cell_volume 174.02527175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 0.00000000 0.50000000 0.50000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.00000000 1 Zr Zr5 1 0.50000000 0.50000000 0.00000000 1 Zr Zr6 1 0.00000000 0.50000000 0.00000000 1 Zr Zr7 1 0.50000000 0.50000000 0.50000000 1 " Mg5ScY2,agm003476906,0.3695941817699898,188.17703613455453,123.69212615892852,0.3251387126393418,"# generated using pymatgen data_Y2Mg5Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41846187 _cell_length_b 8.41846187 _cell_length_c 8.41846187 _cell_angle_alpha 50.37384777 _cell_angle_beta 35.02638634 _cell_angle_gamma 35.02638634 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Mg5Sc _chemical_formula_sum 'Y2 Mg5 Sc1' _cell_volume 195.56364784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74496052 0.74496052 1 Y Y1 1 0.00000000 0.25503961 0.25503961 1 Mg Mg2 1 0.00000000 0.50000007 0.50000007 1 Mg Mg3 1 0.50000000 0.38603253 -0.11396747 1 Mg Mg4 1 -0.50000000 0.88603253 0.38603253 1 Mg Mg5 1 -0.50000000 0.61396753 0.11396753 1 Mg Mg6 1 0.50000000 0.11396753 -0.38603247 1 Sc Sc7 1 0.00000000 0.00000000 0.00000000 1 " Ta2WRe,agm002189740,0.2023467574709551,227.4052155613487,211.87443795056032,0.0001591361137269,"# generated using pymatgen data_Ta2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50897015 _cell_length_b 4.50897015 _cell_length_c 4.50897015 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReW _chemical_formula_sum 'Ta2 Re1 W1' _cell_volume 64.82120263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " C2ZrTa,agm003187099,0.5192173747161125,558.6418506346228,372.1332808831247,5.368859701759399,"# generated using pymatgen data_ZrTaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58925673 _cell_length_b 5.58925717 _cell_length_c 5.58925673 _cell_angle_alpha 33.33728092 _cell_angle_beta 33.33725769 _cell_angle_gamma 33.33728092 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaC2 _chemical_formula_sum 'Zr1 Ta1 C2' _cell_volume 46.95575768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 0.50000011 0.50000011 1 C C2 1 0.24537468 0.24537468 0.24537468 1 C C3 1 0.75462553 0.75462553 0.75462553 1 " ScTcRuW,agm001312399,0.1200008302887715,278.0420876351246,251.19941761041167,1.1177720476694907e-38,"# generated using pymatgen data_ScTcRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41063177 _cell_length_b 4.41063177 _cell_length_c 4.41063177 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTcRuW _chemical_formula_sum 'Sc1 Tc1 Ru1 W1' _cell_volume 60.67187365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " B4TiV,agm003195420,0.2529982971068799,662.8221981022256,542.7096719982133,0.0344539543092445,"# generated using pymatgen data_TiVB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99983786 _cell_length_b 2.99983681 _cell_length_c 6.17089746 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVB4 _chemical_formula_sum 'Ti1 V1 B4' _cell_volume 48.09216441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.50000005 1 B B2 1 0.66666672 0.33333345 0.74333484 1 B B3 1 0.66666672 0.33333345 0.25666526 1 B B4 1 0.33333351 0.66666701 0.74333484 1 B B5 1 0.33333351 0.66666701 0.25666526 1 " NAlCaY2,agm001611018,0.1681648257294087,271.1351891281934,201.1802306467752,1.2250871765099597e-07,"# generated using pymatgen data_CaY2AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75398357 _cell_length_b 4.75398357 _cell_length_c 4.75637483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaY2AlN _chemical_formula_sum 'Ca1 Y2 Al1 N1' _cell_volume 107.49578259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.49999990 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " Be4NbRu,agm001171197,0.3858339578168078,478.7374687867725,373.41679967695234,1.2877708775593082,"# generated using pymatgen data_Be4NbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42005113 _cell_length_b 4.42005113 _cell_length_c 4.42005113 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbRu _chemical_formula_sum 'Be4 Nb1 Ru1' _cell_volume 61.06141730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87398600 1.62466200 -0.37533800 1 Be Be1 1 -0.37533800 1.12601400 -0.37533800 1 Be Be2 1 -0.37533800 1.62466200 -0.87398600 1 Be Be3 1 -0.37533800 1.62466200 -0.37533800 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " NZr2,agm003201345,0.3583439443921646,395.1579747447233,293.5118171530672,0.6255558932798346,"# generated using pymatgen data_Zr2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36651043 _cell_length_b 5.36651043 _cell_length_c 3.27832072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2N _chemical_formula_sum 'Zr4 N2' _cell_volume 94.41378178 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.29584380 0.29584380 0.00000000 1 Zr Zr1 1 0.70415630 0.70415630 0.00000000 1 Zr Zr2 1 0.20415630 0.79584380 0.50000000 1 Zr Zr3 1 0.79584380 0.20415630 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 N N5 1 0.50000000 0.50000000 0.50000000 1 " MgCuPt2,agm003189721,0.1877445711361819,181.78263888730876,148.89011357294302,1.1136720687899124e-05,"# generated using pymatgen data_MgCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62386482 _cell_length_b 4.62386482 _cell_length_c 4.62386482 _cell_angle_alpha 73.87858008 _cell_angle_beta 50.29485464 _cell_angle_gamma 50.29485464 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuPt2 _chemical_formula_sum 'Mg1 Cu1 Pt2' _cell_volume 57.07471403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 0.50000011 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.25000005 -0.24999995 1 Pt Pt3 1 -0.50000000 0.75000005 0.25000005 1 " TiCrMoRe,agm001294544,0.2308869627522997,318.62061343657564,284.94382999334266,0.0040664261138382,"# generated using pymatgen data_TiCrReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30489239 _cell_length_b 4.30489239 _cell_length_c 4.30489239 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrReMo _chemical_formula_sum 'Ti1 Cr1 Re1 Mo1' _cell_volume 56.41205245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 -0.25000000 0.75000000 -0.25000000 1 " CaCu2,agm002141254,0.1584036069387717,204.82945893973297,175.42811430319003,2.494518592553095e-09,"# generated using pymatgen data_CaCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13470495 _cell_length_b 4.13470350 _cell_length_c 3.91601214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCu2 _chemical_formula_sum 'Ca1 Cu2' _cell_volume 57.97803690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.66666672 0.33333345 0.49999989 1 Cu Cu2 1 0.33333351 0.66666701 0.49999989 1 " TiGa,agm002191067,0.3417582027631179,274.469347043876,233.2774994028929,0.351893911911762,"# generated using pymatgen data_TiGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77417818 _cell_length_b 2.77417818 _cell_length_c 3.92811978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGa _chemical_formula_sum 'Ti1 Ga1' _cell_volume 30.23106343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 " ScZr2Sn,agm001224367,0.8646103832571738,164.6766931115178,133.31877051609783,7.657255623735621,"# generated using pymatgen data_Zr2ScSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35384199 _cell_length_b 4.35384199 _cell_length_c 4.52850072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScSn _chemical_formula_sum 'Zr2 Sc1 Sn1' _cell_volume 85.84198848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc2 1 0.50000000 0.50000000 0.50000010 1 Sn Sn3 1 0.00000000 0.00000000 0.50000010 1 " B2Tc,agm003202697,0.2180236540020041,629.2024778426769,499.18539699049546,0.0022783116229698,"# generated using pymatgen data_TcB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87725343 _cell_length_b 2.87725242 _cell_length_c 7.41760538 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcB2 _chemical_formula_sum 'Tc2 B4' _cell_volume 53.18025151 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000004 1 Tc Tc1 1 0.66666672 0.33333345 0.75000012 1 B B2 1 0.33333351 0.66666701 0.95140631 1 B B3 1 0.66666672 0.33333345 0.04859384 1 B B4 1 0.66666672 0.33333345 0.45140624 1 B B5 1 0.33333351 0.66666701 0.54859396 1 " MgZr2Mo,agm003185990,0.7071387785162951,193.5119123494826,158.54705907593203,5.872163205614274,"# generated using pymatgen data_MgZr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40012973 _cell_length_b 3.40012973 _cell_length_c 6.90081489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2Mo _chemical_formula_sum 'Mg1 Zr2 Mo1' _cell_volume 79.77950764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.71979026 1 Zr Zr2 1 0.00000000 0.00000000 0.28020974 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " Si3NiLa,agm002186826,0.2796540178933836,324.3760182481054,261.785420507208,0.0605232021427791,"# generated using pymatgen data_LaSi3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55090901 _cell_length_b 5.55090901 _cell_length_c 5.55090901 _cell_angle_alpha 64.68377235 _cell_angle_beta 44.45449024 _cell_angle_gamma 44.45449024 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSi3Ni _chemical_formula_sum 'La1 Si3 Ni1' _cell_volume 82.71262165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00301843 0.00301843 1 Si Si1 1 0.50000000 0.25960672 -0.24039328 1 Si Si2 1 -0.50000000 0.75960672 0.25960672 1 Si Si3 1 0.00000000 0.41091371 0.41091371 1 Ni Ni4 1 0.00000000 0.65604469 0.65604469 1 " Li2MgAl,agm002283398,0.2674014010784907,332.8396323543673,275.36883010322634,0.0370620221218054,"# generated using pymatgen data_Li2MgAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66071967 _cell_length_b 4.66071967 _cell_length_c 4.66071967 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgAl _chemical_formula_sum 'Li2 Mg1 Al1' _cell_volume 71.58861324 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 -0.50000000 1.50000000 -0.50000000 1 Mg Mg2 1 -0.75000000 2.25000000 -0.75000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " MgNi4Lu,agm002160917,0.1656709876785208,257.2837908477221,228.1794070496981,5.986477543590453e-08,"# generated using pymatgen data_LuMgNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83943557 _cell_length_b 4.83943557 _cell_length_c 4.83943557 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuMgNi4 _chemical_formula_sum 'Lu1 Mg1 Ni4' _cell_volume 80.14365392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 -0.62421300 1.37578700 -0.12736100 1 Ni Ni3 1 -0.62421300 1.37578700 -0.62421300 1 Ni Ni4 1 -0.12736100 1.37578700 -0.62421300 1 Ni Ni5 1 -0.62421300 1.87263900 -0.62421300 1 " LiP2TcIr,agm005022228,0.518412487002105,305.0880574951276,204.5543011102708,2.9337334918786757,"# generated using pymatgen data_LiTcP2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35289832 _cell_length_b 5.35289832 _cell_length_c 5.35289832 _cell_angle_alpha 64.50555720 _cell_angle_beta 44.33944235 _cell_angle_gamma 44.33944235 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTcP2Ir _chemical_formula_sum 'Li1 Tc1 P2 Ir1' _cell_volume 73.88160703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.74999969 0.24999969 1 P P2 1 0.00000000 0.62423017 0.62423017 1 P P3 1 0.00000000 0.37576938 0.37576938 1 Ir Ir4 1 0.50000000 0.24999969 0.74999969 1 " CNZrNb,agm003184844,0.6409468769040118,469.3278115503024,332.64107530018083,9.539615000872631,"# generated using pymatgen data_ZrNbCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54018452 _cell_length_b 5.54018447 _cell_length_c 5.54018452 _cell_angle_alpha 33.43033553 _cell_angle_beta 33.43033852 _cell_angle_gamma 33.43033553 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbCN _chemical_formula_sum 'Zr1 Nb1 C1 N1' _cell_volume 45.96279300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74815309 0.74815309 0.74815309 1 Nb Nb1 1 0.25254574 0.25254574 0.25254574 1 C C2 1 0.99677855 0.99677855 0.99677855 1 N N3 1 0.50252357 0.50252357 0.50252357 1 " Sc2RuPd,agm001223107,0.1249962640317644,267.8371527928336,224.11869286470005,6.457113756678723e-28,"# generated using pymatgen data_Sc2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50026797 _cell_length_b 4.50026797 _cell_length_c 3.25448579 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PdRu _chemical_formula_sum 'Sc2 Pd1 Ru1' _cell_volume 65.91118660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.50000000 0.49999986 1 Ru Ru3 1 0.00000000 0.00000000 0.49999986 1 " HHf2ScZr,subst887080,0.9027580717833686,211.55717215322952,145.00435819312676,9.082863441298247,"# generated using pymatgen data_Hf2ZrScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47443963 _cell_length_b 4.47443963 _cell_length_c 4.47490549 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrScH _chemical_formula_sum 'Hf2 Zr1 Sc1 H1' _cell_volume 89.59033767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1 Hf Hf3 1 0.50000000 0.00000000 0.00000000 1 Zr Zr4 1 0.00000000 0.00000000 0.50000000 1 " RuOs3,agm003189963,0.4389240066796331,250.4338916892003,237.15853564310737,1.651637385596899,"# generated using pymatgen data_Os3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72704489 _cell_length_b 2.72704394 _cell_length_c 8.54602419 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os3Ru _chemical_formula_sum 'Os3 Ru1' _cell_volume 55.04008824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75042118 1 Os Os1 1 0.00000000 0.00000000 0.24957869 1 Os Os2 1 0.33333351 0.66666701 0.49999994 1 Ru Ru3 1 0.33333351 0.66666701 0.00000000 1 " NCl2Zr2,agm002164346,0.3504296896799473,331.3360281394065,240.3959183343617,0.4372181356701849,"# generated using pymatgen data_Zr2NCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38754536 _cell_length_b 3.38754418 _cell_length_c 9.24900155 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NCl2 _chemical_formula_sum 'Zr2 N1 Cl2' _cell_volume 91.91693210 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37830407 1 Zr Zr1 1 0.33333351 0.66666701 0.62169585 1 N N2 1 0.00000000 0.00000000 0.49999996 1 Cl Cl3 1 0.66666672 0.33333345 0.81224743 1 Cl Cl4 1 0.33333351 0.66666701 0.18775250 1 " V2NbRe,agm001100125,0.3806677739474576,304.0029409251988,259.2677488613555,0.8221529310543779,"# generated using pymatgen data_NbV2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31900888 _cell_length_b 4.31900888 _cell_length_c 4.31900888 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV2Re _chemical_formula_sum 'Nb1 V2 Re1' _cell_volume 56.96882921 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 -0.75000000 2.25000000 -0.75000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " Al3Zn2Ba,agm003420538,0.4543222785032323,238.19212263515607,193.0374518270615,1.5883196432452626,"# generated using pymatgen data_BaAl3Zn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77838439 _cell_length_b 5.77838237 _cell_length_c 4.22283754 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl3Zn2 _chemical_formula_sum 'Ba1 Al3 Zn2' _cell_volume 122.10899599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000027 1 Al Al1 1 0.50000000 0.00000000 0.00000000 1 Al Al2 1 0.50000012 0.50000023 0.00000000 1 Al Al3 1 0.00000012 0.50000023 0.00000000 1 Zn Zn4 1 0.66666672 0.33333345 0.50000027 1 Zn Zn5 1 0.33333351 0.66666701 0.50000027 1 " BeBCo2,agm001198786,0.1737632400096648,462.1444975932705,385.4427524288805,1.2366216629574663e-06,"# generated using pymatgen data_BeCo2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52211513 _cell_length_b 3.52211513 _cell_length_c 2.51260649 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2B _chemical_formula_sum 'Be1 Co2 B1' _cell_volume 31.16962462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 B B3 1 0.00000000 0.00000000 0.50000028 1 " GeNbRu,agm001258236,0.6550888323517431,210.699475401034,187.120160039968,5.671594665913597,"# generated using pymatgen data_NbGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25243418 _cell_length_b 4.25243269 _cell_length_c 2.89845914 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGeRu _chemical_formula_sum 'Nb1 Ge1 Ru1' _cell_volume 45.39131989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999971 1 Ge Ge1 1 0.66666672 0.33333345 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 " HNbRu2Rh,agm001618474,0.4110446105168702,341.2103292574006,249.2880393124684,1.2396099712592632,"# generated using pymatgen data_NbHRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85343880 _cell_length_b 3.85343880 _cell_length_c 3.98718010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbHRu2Rh _chemical_formula_sum 'Nb1 H1 Ru2 Rh1' _cell_volume 59.20559965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.49999981 1 " Ti2TcRh,agm001228452,0.2014861465147583,295.62303866073404,270.43101675699586,0.0001808314914205,"# generated using pymatgen data_Ti2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30861586 _cell_length_b 4.30861586 _cell_length_c 3.10169501 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcRh _chemical_formula_sum 'Ti2 Tc1 Rh1' _cell_volume 57.58039546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.50000000 0.50000000 0.50000028 1 Rh Rh3 1 0.00000000 0.00000000 0.50000028 1 " P2Zn2La,agm002349770,0.4512238435108804,243.5608259926748,180.40844018310776,1.4390260771433934,"# generated using pymatgen data_La(ZnP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05756626 _cell_length_b 4.05756484 _cell_length_c 6.79424863 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(ZnP)2 _chemical_formula_sum 'La1 Zn2 P2' _cell_volume 96.87307949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.33333351 0.66666701 0.36022303 1 Zn Zn2 1 0.66666672 0.33333345 0.63977727 1 P P3 1 0.66666672 0.33333345 0.27551222 1 P P4 1 0.33333351 0.66666701 0.72448807 1 " VMo2Ta,agm001100389,0.3460625753685346,281.7922128645396,249.0540920869508,0.4125949721438215,"# generated using pymatgen data_TaVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41393657 _cell_length_b 4.41393657 _cell_length_c 4.41393657 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVMo2 _chemical_formula_sum 'Ta1 V1 Mo2' _cell_volume 60.80835661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " ZrRh2Cd,agm002753822,0.14072223419824,201.81841593748752,178.6121511079293,1.1802140746093952e-14,"# generated using pymatgen data_ZrCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52044453 _cell_length_b 4.52044453 _cell_length_c 4.52044453 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCdRh2 _chemical_formula_sum 'Zr1 Cd1 Rh2' _cell_volume 65.31733184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " MnZr2Rh,agm003192778,0.1890388185950836,251.05693889734667,226.281259106095,2.145743513160606e-05,"# generated using pymatgen data_Zr2MnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19723895 _cell_length_b 3.19723895 _cell_length_c 6.38636011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MnRh _chemical_formula_sum 'Zr2 Mn1 Rh1' _cell_volume 65.28352465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76062401 1 Zr Zr1 1 0.00000000 0.00000000 0.23937589 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999995 1 " AlSc2Tc,agm002632887,0.3494850810287556,259.1930824610622,208.32033538773047,0.3713036460367362,"# generated using pymatgen data_Sc2AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62590290 _cell_length_b 4.62590290 _cell_length_c 4.62590290 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlTc _chemical_formula_sum 'Sc2 Al1 Tc1' _cell_volume 69.99621239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " HCrReRu2,subst531005,1.0095352066618275,273.77171034586434,189.55540776883487,14.410495872371884,"# generated using pymatgen data_CrReHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78821059 _cell_length_b 3.78821059 _cell_length_c 3.85153511 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrReHRu2 _chemical_formula_sum 'Cr1 Re1 H1 Ru2' _cell_volume 55.27160664 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.50000000 0.50000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " Zr2PdHf,agm001148604,0.5505232999125376,163.54871996854115,131.20505550297105,2.335411115481446,"# generated using pymatgen data_HfZr2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25246177 _cell_length_b 3.25246177 _cell_length_c 7.48220048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Pd _chemical_formula_sum 'Hf1 Zr2 Pd1' _cell_volume 79.15051422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.77106191 1 Zr Zr2 1 0.00000000 0.00000000 0.22893805 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " Al2TiV,agm001196580,0.4598306506073366,286.0086827430746,233.424301194307,2.029848961159624,"# generated using pymatgen data_TiAl2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83570184 _cell_length_b 3.83570184 _cell_length_c 4.02340190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2V _chemical_formula_sum 'Ti1 Al2 V1' _cell_volume 59.19473736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 V V3 1 0.50000000 0.50000000 0.49999981 1 " Ga2RuPd,agm001121203,0.3529052190970266,182.4674644402576,152.24801251615628,0.2910596277283793,"# generated using pymatgen data_Ga2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04778608 _cell_length_b 3.04778608 _cell_length_c 5.93163174 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2PdRu _chemical_formula_sum 'Ga2 Pd1 Ru1' _cell_volume 55.09892708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76326126 1 Ga Ga1 1 0.00000000 0.00000000 0.23673884 1 Pd Pd2 1 0.50000000 0.50000000 0.50000005 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " SiTc2W,agm003184645,0.6507127111759048,234.2834272847604,195.91339437738097,5.840627309833629,"# generated using pymatgen data_SiTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03359513 _cell_length_b 3.03359513 _cell_length_c 6.00211661 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTc2W _chemical_formula_sum 'Si1 Tc2 W1' _cell_volume 55.23567512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Tc Tc1 1 0.00000000 0.00000000 0.73710967 1 Tc Tc2 1 0.00000000 0.00000000 0.26289053 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " BeVRuOs,agm001313396,0.4850450610960999,287.329605928554,235.10455632180629,2.5811776090758185,"# generated using pymatgen data_BeVOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09252082 _cell_length_b 4.09252082 _cell_length_c 4.09252082 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVOsRu _chemical_formula_sum 'Be1 V1 Os1 Ru1' _cell_volume 48.46828950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 V V1 1 -0.25000000 0.75000000 -0.25000000 1 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " AlTi6Ga,agm003771448,0.3348547115767478,293.4675519790429,267.8619447903987,0.3447342428462887,"# generated using pymatgen data_Ti6AlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65466065 _cell_length_b 5.65465867 _cell_length_c 4.60365714 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6AlGa _chemical_formula_sum 'Ti6 Al1 Ga1' _cell_volume 127.48130330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50297091 0.49702942 0.00000000 1 Ti Ti1 1 0.50297081 0.00594163 0.00000000 1 Ti Ti2 1 0.99405851 0.49702942 0.00000000 1 Ti Ti3 1 0.16313751 0.83686302 0.50000012 1 Ti Ti4 1 0.16313744 0.32627488 0.50000012 1 Ti Ti5 1 0.67372551 0.83686302 0.50000012 1 Al Al6 1 0.66666672 0.33333345 0.50000012 1 Ga Ga7 1 0.00000000 0.00000000 0.00000000 1 " Al3Ti4,agm002134110,0.3503493669699257,286.02132308627023,264.7121654146413,0.4797769895880689,"# generated using pymatgen data_Ti4Al3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12493891 _cell_length_b 5.12493712 _cell_length_c 4.89098545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Al3 _chemical_formula_sum 'Ti4 Al3' _cell_volume 111.25106748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72963881 1 Ti Ti1 1 0.00000000 0.00000000 0.27036140 1 Ti Ti2 1 0.66666672 0.33333345 0.50000010 1 Ti Ti3 1 0.33333351 0.66666701 0.50000010 1 Al Al4 1 0.00000012 0.50000023 0.00000000 1 Al Al5 1 0.50000012 0.50000023 0.00000000 1 Al Al6 1 0.50000000 0.00000000 0.00000000 1 " LiCrRuRh,agm001311688,0.2610874380759848,284.8694187784644,256.8147973618809,0.0252853358805127,"# generated using pymatgen data_LiCrRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07490719 _cell_length_b 4.07490719 _cell_length_c 4.07490719 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCrRuRh _chemical_formula_sum 'Li1 Cr1 Ru1 Rh1' _cell_volume 47.84517716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " MgGaRh2,agm001136870,0.109381552828622,248.36791547930807,202.09821506049133,3.164628453229147e-191,"# generated using pymatgen data_MgGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02512724 _cell_length_b 3.02512724 _cell_length_c 6.10909320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaRh2 _chemical_formula_sum 'Mg1 Ga1 Rh2' _cell_volume 55.90672380 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ga Ga1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76674515 1 Rh Rh3 1 0.00000000 0.00000000 0.23325460 1 " TcRe2Os,agm003624395,0.571965889415669,222.6328166997425,207.06431497640173,4.178797902759452,"# generated using pymatgen data_Re2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73826027 _cell_length_b 2.73825932 _cell_length_c 8.77391988 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcOs _chemical_formula_sum 'Re2 Tc1 Os1' _cell_volume 56.97358462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74981613 1 Re Re1 1 0.66666672 0.33333345 0.25018390 1 Tc Tc2 1 0.00000000 0.00000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " ScY2La,agm004370782,0.743574604826924,130.79214801986686,111.53084020447594,4.650838036284879,"# generated using pymatgen data_LaY2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88362458 _cell_length_b 4.88362458 _cell_length_c 5.01322133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2Sc _chemical_formula_sum 'La1 Y2 Sc1' _cell_volume 119.56427116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.49999990 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.49999990 1 " TiNb2Re,agm001228981,0.8474456088689042,233.78062773189205,196.09256569093984,10.814854348100502,"# generated using pymatgen data_TiNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52077200 _cell_length_b 4.52077200 _cell_length_c 3.16609103 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Re _chemical_formula_sum 'Ti1 Nb2 Re1' _cell_volume 64.70660389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.00000000 0.00000000 1 Nb Nb2 1 0.00000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.49999986 1 " Al5Ti2Zr,agm002252026,0.2577543470246176,335.59660313699425,301.99176074804774,0.0249525837810762,"# generated using pymatgen data_ZrTi2Al5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71306725 _cell_length_b 8.71306725 _cell_length_c 8.71306725 _cell_angle_alpha 37.72839186 _cell_angle_beta 26.43239733 _cell_angle_gamma 26.43239733 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Al5 _chemical_formula_sum 'Zr1 Ti2 Al5' _cell_volume 130.87237784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.24266601 0.24266601 1 Ti Ti2 1 0.00000000 0.75733391 0.75733391 1 Al Al3 1 0.00000000 0.49999998 0.49999998 1 Al Al4 1 0.50000000 0.13007928 -0.36992072 1 Al Al5 1 -0.50000000 0.63007928 0.13007928 1 Al Al6 1 -0.50000000 0.86992069 0.36992069 1 Al Al7 1 0.50000000 0.36992069 -0.13007931 1 " Zr2,subst53959,0.7350749996600833,171.9246330054352,151.05856534709005,6.126032946662323,"# generated using pymatgen data_Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18882580 _cell_length_b 3.18882580 _cell_length_c 5.11909459 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr _chemical_formula_sum Zr2 _cell_volume 45.08015259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Zr Zr1 1 0.66666700 0.33333300 0.75000000 1 " V2TcRe,agm001153699,0.3033998637015096,324.38003528644026,301.4534484584225,0.1640196886683907,"# generated using pymatgen data_V2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99825244 _cell_length_b 2.99825244 _cell_length_c 5.99563839 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReTc _chemical_formula_sum 'V2 Re1 Tc1' _cell_volume 53.89789759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75131446 1 V V1 1 0.00000000 0.00000000 0.24868569 1 Re Re2 1 0.50000000 0.50000000 0.50000005 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " CuZr2Tc,agm003273049,0.5513453750822154,193.8729819285172,162.02938900272838,2.8969174420393453,"# generated using pymatgen data_Zr2CuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28806163 _cell_length_b 3.28806163 _cell_length_c 6.30559471 _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 68.17198703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74623637 1 Zr Zr1 1 0.00000000 0.00000000 0.25376358 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " SiGaLa,agm001261230,0.2997622610503336,236.2569750395632,158.16846189651469,0.0766326506336827,"# generated using pymatgen data_LaGaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16588513 _cell_length_b 4.16588367 _cell_length_c 4.32539271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGaSi _chemical_formula_sum 'La1 Ga1 Si1' _cell_volume 65.00856115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.66731459 1 Ga Ga1 1 0.00000000 0.00000000 0.15706041 1 Si Si2 1 0.33333351 0.66666701 0.17562528 1 " LiScYRh,agm001319223,0.2976627725530544,255.641249150371,180.14842782589088,0.0813764262331486,"# generated using pymatgen data_LiYScRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73961729 _cell_length_b 4.73961729 _cell_length_c 4.73961729 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYScRh _chemical_formula_sum 'Li1 Y1 Sc1 Rh1' _cell_volume 75.28610456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " TcRuTa2,agm003192976,0.848771608206138,188.0371587064406,167.9945159086589,9.264779323719708,"# generated using pymatgen data_Ta2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15236949 _cell_length_b 3.15236949 _cell_length_c 6.25985238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcRu _chemical_formula_sum 'Ta2 Tc1 Ru1' _cell_volume 62.20686597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75310538 1 Ta Ta1 1 0.00000000 0.00000000 0.24689482 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000010 1 " ScLa3,agm003164883,1.020230463651193,106.34683066560164,89.41020896774516,6.8521850270348805,"# generated using pymatgen data_La3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00132629 _cell_length_b 5.00132629 _cell_length_c 5.00132629 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Sc _chemical_formula_sum 'La3 Sc1' _cell_volume 125.09949840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.50000000 1 La La1 1 0.00000000 0.50000000 0.00000000 1 La La2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.50000000 0.50000000 0.50000000 1 " Cr3Ta4,agm003257896,0.4415842235001552,255.2790610707388,208.158939622532,1.4963070750604426,"# generated using pymatgen data_Ta4Cr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84107609 _cell_length_b 4.84107440 _cell_length_c 5.18379523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4Cr3 _chemical_formula_sum 'Ta4 Cr3' _cell_volume 105.21122667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25194762 1 Ta Ta1 1 0.00000000 0.00000000 0.74805219 1 Ta Ta2 1 0.66666672 0.33333345 0.49999991 1 Ta Ta3 1 0.33333351 0.66666701 0.49999991 1 Cr Cr4 1 0.00000012 0.50000023 0.00000000 1 Cr Cr5 1 0.50000012 0.50000023 0.00000000 1 Cr Cr6 1 0.50000000 0.00000000 0.00000000 1 " MnNb2Re,agm001215636,0.190287303774928,291.49206445961465,274.22175819181894,3.246706694627205e-05,"# generated using pymatgen data_MnNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39521995 _cell_length_b 4.39521995 _cell_length_c 3.11557803 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb2Re _chemical_formula_sum 'Mn1 Nb2 Re1' _cell_volume 60.18660679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.49999986 1 " IrZr3,subst219335,1.3522636509781036,126.17864738843934,75.44293085993398,8.736750415197763,"# generated using pymatgen data_Zr3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30426973 _cell_length_b 3.30426973 _cell_length_c 7.21012533 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ir _chemical_formula_sum 'Zr3 Ir1' _cell_volume 78.72157901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.50000000 0.22013482 1 Zr Zr3 1 0.50000000 0.50000000 0.77986518 1 " Ti6InPb,agm003771465,0.5790793324566483,232.81533884415137,190.41216742919508,4.012699535498848,"# generated using pymatgen data_Ti6InPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87146190 _cell_length_b 5.87145985 _cell_length_c 4.74271445 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6InPb _chemical_formula_sum 'Ti6 In1 Pb1' _cell_volume 141.59564667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99363322 0.49681684 0.00000000 1 Ti Ti1 1 0.50318345 0.00636691 0.00000000 1 Ti Ti2 1 0.50318362 0.49681684 0.00000000 1 Ti Ti3 1 0.34102868 0.17051436 0.50000012 1 Ti Ti4 1 0.82948581 0.65897162 0.50000012 1 Ti Ti5 1 0.82948568 0.17051436 0.50000012 1 In In6 1 0.33333351 0.66666701 0.50000012 1 Pb Pb7 1 0.00000000 0.00000000 0.00000000 1 " Ti2ZnIn,agm002322216,0.3265964621926914,259.9908190409473,219.1719763082682,0.2305755565890954,"# generated using pymatgen data_Ti2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99598520 _cell_length_b 4.99598520 _cell_length_c 4.99598520 _cell_angle_alpha 69.45970045 _cell_angle_beta 47.51221147 _cell_angle_gamma 47.51221147 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnIn _chemical_formula_sum 'Ti2 Zn1 In1' _cell_volume 66.52561032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 -0.25000000 1 Ti Ti1 1 -0.50000000 0.75000000 0.25000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.50000000 0.50000000 1 " HHf2ScTi,subst884351,1.292889294780812,193.1571364647721,141.33019294955102,15.323796355636654,"# generated using pymatgen data_Hf2ScTiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42526984 _cell_length_b 4.42526984 _cell_length_c 4.27507782 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ScTiH _chemical_formula_sum 'Hf2 Sc1 Ti1 H1' _cell_volume 83.71890522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1 Hf Hf3 1 0.50000000 0.00000000 0.00000000 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 " LiAlScOs,agm001378922,0.4898522395685792,258.96578860052733,187.98157795091888,2.1531184548430247,"# generated using pymatgen data_LiScAlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41051839 _cell_length_b 4.41051839 _cell_length_c 4.41051839 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScAlOs _chemical_formula_sum 'Li1 Sc1 Al1 Os1' _cell_volume 60.66719495 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " HTi2SbTa,agm001446491,0.5824103965810888,266.7580793183065,185.76596979437304,3.9971409512103335,"# generated using pymatgen data_TaTi2SbH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25284535 _cell_length_b 4.25284535 _cell_length_c 3.90642133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2SbH _chemical_formula_sum 'Ta1 Ti2 Sb1 H1' _cell_volume 70.65424547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " BeMgSc2,agm003190139,0.2323976961547013,369.1426931059607,297.49416234588256,0.0047821121908785,"# generated using pymatgen data_MgSc2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16511049 _cell_length_b 3.16511049 _cell_length_c 7.61804112 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Be _chemical_formula_sum 'Mg1 Sc2 Be1' _cell_volume 76.31695994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Sc Sc1 1 0.00000000 0.00000000 0.80192261 1 Sc Sc2 1 0.00000000 0.00000000 0.19807743 1 Be Be3 1 0.50000000 0.50000000 0.00000000 1 " Ti2HfRe,agm001116735,0.7704325317649406,225.8421019045601,186.9757196080399,8.45684385948275,"# generated using pymatgen data_HfTi2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13291587 _cell_length_b 3.13291587 _cell_length_c 6.87291252 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Re _chemical_formula_sum 'Hf1 Ti2 Re1' _cell_volume 67.45874888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ti Ti1 1 0.00000000 0.00000000 0.78806564 1 Ti Ti2 1 0.00000000 0.00000000 0.21193422 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " BeZr2Tc,agm003191657,0.4242826500035798,317.4836994621868,246.6980072654876,1.451673659631839,"# generated using pymatgen data_Zr2BeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26524722 _cell_length_b 3.26524722 _cell_length_c 6.15115434 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2BeTc _chemical_formula_sum 'Zr2 Be1 Tc1' _cell_volume 65.58261964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75414516 1 Zr Zr1 1 0.00000000 0.00000000 0.24585490 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " S3Sc4As,agm002237317,0.5210295063665606,255.21089903490477,219.95778926401064,3.2052351092725626,"# generated using pymatgen data_Sc4AsS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38847336 _cell_length_b 6.38847336 _cell_length_c 6.38847336 _cell_angle_alpha 70.62309810 _cell_angle_beta 48.24932709 _cell_angle_gamma 48.24932709 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4AsS3 _chemical_formula_sum 'Sc4 As1 S3' _cell_volume 142.17117884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24777181 0.24777181 1 Sc Sc1 1 0.00000000 0.75222844 0.75222844 1 Sc Sc2 1 0.50000000 0.00000000 -0.50000000 1 Sc Sc3 1 -0.50000000 0.50000000 -0.00000000 1 As As4 1 0.00000000 0.50000010 0.50000010 1 S S5 1 -0.50000000 0.75000005 0.25000005 1 S S6 1 0.50000000 0.25000005 -0.24999995 1 S S7 1 0.00000000 0.00000000 0.00000000 1 " Ni4NbAu,agm001181760,0.205506029897097,255.703928089034,220.95486222315645,0.0002500118015721,"# generated using pymatgen data_NbNi4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70577152 _cell_length_b 4.70577152 _cell_length_c 4.70577152 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi4Au _chemical_formula_sum 'Nb1 Ni4 Au1' _cell_volume 73.68473300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.87527270 1.62509090 -0.37490910 1 Ni Ni2 1 -0.37490910 1.12472730 -0.37490910 1 Ni Ni3 1 -0.37490910 1.62509090 -0.87527270 1 Ni Ni4 1 -0.37490910 1.62509090 -0.37490910 1 Au Au5 1 -0.75000000 2.25000000 -0.75000000 1 " ScNiPb,agm002239017,0.4045545852295773,206.6838085861483,171.14475994661976,0.7783865448346587,"# generated using pymatgen data_ScNiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36704523 _cell_length_b 4.36704523 _cell_length_c 4.36704523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiPb _chemical_formula_sum 'Sc1 Ni1 Pb1' _cell_volume 58.89088384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.25000000 0.75000000 -0.25000000 1 Pb Pb2 1 -0.50000000 1.50000000 -0.50000000 1 " ZrNb2Re,agm002753699,0.6465619051724572,224.92376054550476,201.023875714558,5.876667582183405,"# generated using pymatgen data_ZrNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60185779 _cell_length_b 4.60185779 _cell_length_c 4.60185779 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Re _chemical_formula_sum 'Zr1 Nb2 Re1' _cell_volume 68.91037011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.25000000 0.25000000 0.25000000 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 " Al3Hf,agm002248714,0.2039713163210722,332.27744200899394,278.436707131943,0.000259096756261,"# generated using pymatgen data_HfAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20699543 _cell_length_b 5.20699543 _cell_length_c 5.20699543 _cell_angle_alpha 64.20269072 _cell_angle_beta 44.14377412 _cell_angle_gamma 44.14377412 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl3 _chemical_formula_sum 'Hf1 Al3' _cell_volume 67.54674074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 0.49999991 1 Al Al1 1 0.50000000 0.24999996 -0.25000004 1 Al Al2 1 -0.50000000 0.74999996 0.24999996 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Al2VCu,agm001196601,0.141714447980696,360.4485429267961,311.5622583209452,5.690245887763087e-14,"# generated using pymatgen data_Al2VCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86959564 _cell_length_b 3.86959564 _cell_length_c 3.56290696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2VCu _chemical_formula_sum 'Al2 V1 Cu1' _cell_volume 53.35015078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.50000000 0.50000000 0.50000022 1 Cu Cu3 1 0.00000000 0.00000000 0.50000022 1 " LiCa2In,agm002690657,0.2893691429338712,183.50111673556012,128.83177517880387,0.043463725969276,"# generated using pymatgen data_LiCa2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39233888 _cell_length_b 5.39233888 _cell_length_c 5.39233888 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2In _chemical_formula_sum 'Li1 Ca2 In1' _cell_volume 110.87063478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.75000000 0.75000000 0.75000000 1 Ca Ca2 1 0.25000000 0.25000000 0.25000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " CrNb2Ru,agm002666262,0.2392075079102898,293.7611455999045,272.047995403982,0.007214927653949,"# generated using pymatgen data_Nb2CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38791576 _cell_length_b 4.38791576 _cell_length_c 4.38791576 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrRu _chemical_formula_sum 'Nb2 Cr1 Ru1' _cell_volume 59.73926110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " MoRu,agm002101826,1.088166577497114,198.65645378453183,178.78746745558567,15.05312407293262,"# generated using pymatgen data_MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74381346 _cell_length_b 2.74381346 _cell_length_c 3.81639209 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu _chemical_formula_sum 'Mo1 Ru1' _cell_volume 28.73175479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ru Ru1 1 0.00000000 0.00000000 0.50000007 1 " RhOs3,agm003190818,0.4841289659928096,228.3425535936728,213.25292667483583,2.317491169251144,"# generated using pymatgen data_Os3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71712917 _cell_length_b 2.71712822 _cell_length_c 8.64556538 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os3Rh _chemical_formula_sum 'Os3 Rh1' _cell_volume 55.27699148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75463260 1 Os Os1 1 0.00000000 0.00000000 0.24536756 1 Os Os2 1 0.33333351 0.66666701 0.00000000 1 Rh Rh3 1 0.33333351 0.66666701 0.50000006 1 " AlScPd2,agm002250469,0.3610123833741265,229.39946544709468,187.23712829641505,0.4198012347185427,"# generated using pymatgen data_ScAlPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24455632 _cell_length_b 4.24455483 _cell_length_c 8.52913031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlPd2 _chemical_formula_sum 'Sc2 Al2 Pd4' _cell_volume 133.07601265 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 1 Sc Sc1 1 0.66666672 0.33333345 0.75000015 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.50000010 1 Pd Pd4 1 0.33333351 0.66666701 0.91451647 1 Pd Pd5 1 0.66666672 0.33333345 0.08548373 1 Pd Pd6 1 0.66666672 0.33333345 0.41451637 1 Pd Pd7 1 0.33333351 0.66666701 0.58548388 1 " TiZrRh2,agm001116648,0.6198309595223878,189.05033899083747,157.91451617819766,4.100741790532312,"# generated using pymatgen data_ZrTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98980307 _cell_length_b 2.98980307 _cell_length_c 7.04356942 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiRh2 _chemical_formula_sum 'Zr1 Ti1 Rh2' _cell_volume 62.96192057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.78354192 1 Rh Rh3 1 0.00000000 0.00000000 0.21645795 1 " H2Sc2Sn,agm002923852,0.2364619655323193,444.0215895209408,223.65999354070297,0.0048826733307151,"# generated using pymatgen data_Sc2SnH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58634991 _cell_length_b 5.58634991 _cell_length_c 5.58634991 _cell_angle_alpha 55.87920756 _cell_angle_beta 38.69639652 _cell_angle_gamma 38.69639652 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnH2 _chemical_formula_sum 'Sc2 Sn1 H2' _cell_volume 67.62181859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65882129 0.65882129 1 Sc Sc1 1 0.00000000 0.34117878 0.34117878 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 -0.50000000 0.75000004 0.25000004 1 H H4 1 0.50000000 0.25000004 -0.24999996 1 " YCdHg2,agm002750313,0.3868649270339859,119.12870203550315,92.17331755900236,0.3230901343655744,"# generated using pymatgen data_YCdHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99495538 _cell_length_b 4.99495538 _cell_length_c 4.99495538 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCdHg2 _chemical_formula_sum 'Y1 Cd1 Hg2' _cell_volume 88.12108590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Mo3Re,agm003165291,0.8721624738066722,232.30416988966604,211.8776598184891,12.298825067865224,"# generated using pymatgen data_ReMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11365806 _cell_length_b 3.11365806 _cell_length_c 6.25848383 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo3 _chemical_formula_sum 'Re1 Mo3' _cell_volume 60.67516515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.50000000 0.50000000 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 0.74868752 1 Mo Mo2 1 0.00000000 0.00000000 0.25131268 1 Mo Mo3 1 0.50000000 0.50000000 0.50000010 1 " SiCaNi,agm002187156,0.3514261744949598,262.81578077762487,209.94725522944415,0.3895560036668459,"# generated using pymatgen data_CaSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04208730 _cell_length_b 4.04208730 _cell_length_c 6.59494433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiNi _chemical_formula_sum 'Ca2 Si2 Ni2' _cell_volume 107.75129820 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32661806 1 Ca Ca1 1 0.50000000 0.00000000 0.67338188 1 Si Si2 1 0.00000000 0.50000000 0.82752933 1 Si Si3 1 0.50000000 0.00000000 0.17247061 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Ni Ni5 1 0.50000000 0.50000000 0.00000000 1 " NbTcWRe,agm005211245,0.6914081441142171,225.64472944295923,206.5468464818668,7.204649372268769,"# generated using pymatgen data_NbReTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12789292 _cell_length_b 4.41880561 _cell_length_c 4.46077881 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbReTcW _chemical_formula_sum 'Nb1 Re1 Tc1 W1' _cell_volume 61.65488087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 0.49999986 1 Re Re1 1 0.50000000 0.49999993 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.49999986 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " ScTiRu2,agm001224231,0.2155247619790495,285.5528463745651,254.58814666521013,0.0009021027992581,"# generated using pymatgen data_ScTiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38837716 _cell_length_b 4.38837716 _cell_length_c 3.10021293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiRu2 _chemical_formula_sum 'Sc1 Ti1 Ru2' _cell_volume 59.70344817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Ti Ti1 1 0.00000000 0.00000000 0.50000014 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Ti2GaMo,agm001115718,0.465652723573459,267.1166013370529,232.8062404033208,2.1406283758304703,"# generated using pymatgen data_Ti2GaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22111754 _cell_length_b 3.22111754 _cell_length_c 5.92651162 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaMo _chemical_formula_sum 'Ti2 Ga1 Mo1' _cell_volume 61.49110342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75872803 1 Ti Ti1 1 0.00000000 0.00000000 0.24127180 1 Ga Ga2 1 0.50000000 0.50000000 0.49999995 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " ZnZr2In,agm001139277,0.4765575971216266,187.58106971764693,153.04192925741964,1.558936428276292,"# generated using pymatgen data_Zr2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03907635 _cell_length_b 3.03907635 _cell_length_c 8.43102992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnIn _chemical_formula_sum 'Zr2 Zn1 In1' _cell_volume 77.86886638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77449081 1 Zr Zr1 1 0.00000000 0.00000000 0.22550912 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.49999996 1 " NbRuOs2,agm001217061,0.8336826881380103,206.909056665318,190.9732120662664,10.14604583889617,"# generated using pymatgen data_NbOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86735986 _cell_length_b 3.86735986 _cell_length_c 3.89473690 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOs2Ru _chemical_formula_sum 'Nb1 Os2 Ru1' _cell_volume 58.25152461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 0.50000000 1 " AlGa,agm002134771,0.7921323841094293,200.81605946564636,146.50804805983486,7.065927284963034,"# generated using pymatgen data_AlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83627553 _cell_length_b 2.83627553 _cell_length_c 4.17287605 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGa _chemical_formula_sum 'Al1 Ga1' _cell_volume 33.56852993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.50000000 0.50000000 0.50000014 1 " KBa3Pt,agm002501595,0.1352838599433498,80.00698007082137,68.80352827469183,4.954214796848907e-18,"# generated using pymatgen data_KBa3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28003857 _cell_length_b 6.28003857 _cell_length_c 6.28003857 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa3Pt _chemical_formula_sum 'K1 Ba3 Pt1' _cell_volume 247.67771503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 0.50000000 0.50000000 0.00000000 1 Ba Ba2 1 0.50000000 0.00000000 0.50000000 1 Ba Ba3 1 0.00000000 0.50000000 0.50000000 1 Pt Pt4 1 0.50000000 0.50000000 0.50000000 1 " WOs3,agm001280871,0.6587553798261282,196.8389061093028,189.88322193186508,5.824960974327305,"# generated using pymatgen data_Os3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74404350 _cell_length_b 4.74404350 _cell_length_c 4.74404350 _cell_angle_alpha 69.89075386 _cell_angle_beta 47.78568774 _cell_angle_gamma 47.78568774 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os3W _chemical_formula_sum 'Os3 W1' _cell_volume 57.42869031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999995 0.74999995 1 Os Os1 1 0.50000000 0.74999995 0.24999995 1 Os Os2 1 0.00000000 0.49999995 0.49999995 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " AlZnY2,agm001198020,0.3174139871115715,209.04771734246944,170.1641706073124,0.1403676171238875,"# generated using pymatgen data_Y2AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02620344 _cell_length_b 5.02620344 _cell_length_c 3.54126692 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AlZn _chemical_formula_sum 'Y2 Al1 Zn1' _cell_volume 89.46203848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.50000000 0.49999972 1 Zn Zn3 1 0.00000000 0.00000000 0.49999972 1 " Mg2SiRu,agm002159868,0.6224320147638883,256.0186928811116,189.13557363254475,4.984018040222451,"# generated using pymatgen data_Mg2SiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13028156 _cell_length_b 4.13028011 _cell_length_c 9.04081461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2SiRu _chemical_formula_sum 'Mg4 Si2 Ru2' _cell_volume 133.56642720 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41730533 1 Mg Mg1 1 0.33333351 0.66666701 0.91730542 1 Mg Mg2 1 0.33333351 0.66666701 0.58269481 1 Mg Mg3 1 0.66666672 0.33333345 0.08269472 1 Si Si4 1 0.00000000 0.00000000 0.25000005 1 Si Si5 1 0.00000000 0.00000000 0.75000014 1 Ru Ru6 1 0.33333351 0.66666701 0.25000005 1 Ru Ru7 1 0.66666672 0.33333345 0.75000014 1 " Mo2WRe,agm003185884,0.8019746293010792,227.15912295629224,208.71519095034745,10.2450863524497,"# generated using pymatgen data_ReMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11890432 _cell_length_b 4.41182427 _cell_length_c 4.43552794 _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 61.03312079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000014 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000007 0.00000000 1 W W3 1 0.00000000 0.50000007 0.50000014 1 " Tc2Re,agm003158345,1.017028591227165,214.95767773024855,202.40044996882517,15.301718084960838,"# generated using pymatgen data_ReTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71933690 _cell_length_b 2.71933595 _cell_length_c 6.69167353 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2 _chemical_formula_sum 'Re1 Tc2' _cell_volume 42.85398416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.33473147 1 Tc Tc2 1 0.33333351 0.66666701 0.66526837 1 " VRuTa2,agm001121494,0.2302831568185556,291.73313910551906,256.3927170502105,0.003486951325696,"# generated using pymatgen data_Ta2VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11233458 _cell_length_b 3.11233458 _cell_length_c 6.31396516 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VRu _chemical_formula_sum 'Ta2 V1 Ru1' _cell_volume 61.16102262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75449322 1 Ta Ta1 1 0.00000000 0.00000000 0.24550673 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " LiTiRhPd,agm001293407,0.2046605763258714,260.2438925327148,206.1366006020046,0.0002096213812873,"# generated using pymatgen data_LiTiPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23969256 _cell_length_b 4.23969256 _cell_length_c 4.23969256 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiPdRh _chemical_formula_sum 'Li1 Ti1 Pd1 Rh1' _cell_volume 53.88750757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " BeMn3,agm003264544,0.389711992652421,380.97739129596414,350.361834117052,1.2813949499654276,"# generated using pymatgen data_Mn3Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25008093 _cell_length_b 4.25008093 _cell_length_c 4.25008093 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Be _chemical_formula_sum 'Mn6 Be2' _cell_volume 76.77001037 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.75000000 0.50000000 0.00000000 1 Mn Mn1 1 0.25000000 0.50000000 0.00000000 1 Mn Mn2 1 0.00000000 0.75000000 0.50000000 1 Mn Mn3 1 0.00000000 0.25000000 0.50000000 1 Mn Mn4 1 0.50000000 0.00000000 0.25000000 1 Mn Mn5 1 0.50000000 0.00000000 0.75000000 1 Be Be6 1 0.00000000 0.00000000 0.00000000 1 Be Be7 1 0.50000000 0.50000000 0.50000000 1 " VNbRe2,agm001149869,0.2970080520340472,285.58788161728216,259.9132031490034,0.1146944508726818,"# generated using pymatgen data_NbVRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09057217 _cell_length_b 3.09057217 _cell_length_c 6.19573493 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVRe2 _chemical_formula_sum 'Nb1 V1 Re2' _cell_volume 59.17940698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.00000000 0.00000000 0.76219304 1 Re Re3 1 0.00000000 0.00000000 0.23780706 1 " HAgHfNb2,subst904722,0.7692549147545361,232.20667905246725,153.6628004912365,6.964110801436035,"# generated using pymatgen data_HfNb2AgH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05552551 _cell_length_b 4.05552551 _cell_length_c 4.53648962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2AgH _chemical_formula_sum 'Hf1 Nb2 Ag1 H1' _cell_volume 74.61294769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 0.50000000 1 Ag Ag4 1 0.50000000 0.50000000 0.50000000 1 " SiMnTc,agm003160202,0.369223753159194,355.0610811899243,319.7450763806918,0.8332090077732617,"# generated using pymatgen data_MnSiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88876542 _cell_length_b 4.88876542 _cell_length_c 4.88876542 _cell_angle_alpha 48.01262610 _cell_angle_beta 33.43791414 _cell_angle_gamma 33.43791414 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSiTc _chemical_formula_sum 'Mn1 Si1 Tc1' _cell_volume 35.33279313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01014957 0.01014957 1 Si Si1 1 0.00000000 0.65674440 0.65674440 1 Tc Tc2 1 0.00000000 0.33310593 0.33310593 1 " CCr2Ga,agm003263114,0.3903721664423555,487.21767715194136,370.8570600442702,1.3726863303407777,"# generated using pymatgen data_Cr2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82889192 _cell_length_b 2.82889094 _cell_length_c 12.39708986 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2GaC _chemical_formula_sum 'Cr4 Ga2 C2' _cell_volume 85.91774901 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.08525206 1 Cr Cr1 1 0.66666672 0.33333345 0.58525203 1 Cr Cr2 1 0.66666672 0.33333345 0.91474790 1 Cr Cr3 1 0.33333351 0.66666701 0.41474792 1 Ga Ga4 1 0.33333351 0.66666701 0.74999997 1 Ga Ga5 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 " TiZr2Cd,agm001115301,0.5754256286648227,202.66479442556783,156.15752720404237,3.227342526335836,"# generated using pymatgen data_Zr2TiCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01525755 _cell_length_b 3.01525755 _cell_length_c 8.90049755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiCd _chemical_formula_sum 'Zr2 Ti1 Cd1' _cell_volume 80.92134889 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76582959 1 Zr Zr1 1 0.00000000 0.00000000 0.23417034 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.49999997 1 " CuRuRh6,agm003774419,0.35878037398397,263.3238873817669,251.0217601138941,0.5383984560809307,"# generated using pymatgen data_CuRuRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75924949 _cell_length_b 3.75924949 _cell_length_c 7.52778432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRuRh6 _chemical_formula_sum 'Cu1 Ru1 Rh6' _cell_volume 106.38232216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.25170340 1 Rh Rh5 1 0.50000000 0.00000000 0.74829655 1 Rh Rh6 1 0.00000000 0.50000000 0.25170340 1 Rh Rh7 1 0.00000000 0.50000000 0.74829655 1 " Ni3Zn2Mo,agm003437791,0.2598640365859382,271.5070702676865,252.63426671547808,0.0233400149153511,"# generated using pymatgen data_Zn2Ni3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62974931 _cell_length_b 2.62974931 _cell_length_c 10.31863402 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2Ni3Mo _chemical_formula_sum 'Zn2 Ni3 Mo1' _cell_volume 71.35935394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83986017 1 Zn Zn1 1 0.50000000 0.50000000 0.16013990 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.67711430 1 Ni Ni4 1 0.00000000 0.00000000 0.32288577 1 Mo Mo5 1 0.50000000 0.50000000 0.50000003 1 " C2TiTa,agm003187007,0.4907541266697658,581.1852747985477,409.7874319348514,4.730545156844419,"# generated using pymatgen data_TaTiC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34550520 _cell_length_b 5.34550517 _cell_length_c 5.34550520 _cell_angle_alpha 33.63223088 _cell_angle_beta 33.63223238 _cell_angle_gamma 33.63223088 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiC2 _chemical_formula_sum 'Ta1 Ti1 C2' _cell_volume 41.74099424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 0.50000011 0.50000011 1 C C2 1 0.75142544 0.75142544 0.75142544 1 C C3 1 0.24857478 0.24857478 0.24857478 1 " GeNb6Ru,subst74062,0.7250438752366101,231.9933125464452,212.24410878245808,8.31878866529423,"# generated using pymatgen data_Nb6GeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10436025 _cell_length_b 5.10436025 _cell_length_c 5.10436025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GeRu _chemical_formula_sum 'Nb6 Ge1 Ru1' _cell_volume 132.99152165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74632987 1 Nb Nb1 1 0.50000000 0.25367013 0.00000000 1 Nb Nb2 1 0.74632987 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25367013 1 Nb Nb4 1 0.50000000 0.74632987 0.00000000 1 Nb Nb5 1 0.25367013 0.00000000 0.50000000 1 Ge Ge6 1 0.00000000 0.00000000 0.00000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " PSc2In,agm003180306,0.4036045865980194,199.80112737762545,117.34908068522644,0.5276771328311829,"# generated using pymatgen data_Sc2InP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82291570 _cell_length_b 7.82291713 _cell_length_c 7.82291570 _cell_angle_alpha 26.62406126 _cell_angle_beta 26.62404470 _cell_angle_gamma 26.62406126 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InP _chemical_formula_sum 'Sc2 In1 P1' _cell_volume 84.76012956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23212347 0.23212260 0.23212347 1 Sc Sc1 1 0.76787734 0.76787445 0.76787734 1 In In2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 0.50000042 0.49999854 0.50000042 1 " MgAl3,agm002160145,0.416281487214544,306.79896462906873,274.7458076546912,1.460131642043187,"# generated using pymatgen data_MgAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04331362 _cell_length_b 5.04331362 _cell_length_c 5.04331362 _cell_angle_alpha 70.53693705 _cell_angle_beta 48.19484440 _cell_angle_gamma 48.19484440 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl3 _chemical_formula_sum 'Mg1 Al3' _cell_volume 69.83555909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.00000000 0.49999990 0.49999990 1 Al Al2 1 -0.50000000 0.74999995 0.24999995 1 Al Al3 1 0.50000000 0.24999995 -0.25000005 1 " CrTa2Ti,subst415279,1.0496657813361168,216.9442757564944,180.4567236963926,14.472802038790755,"# generated using pymatgen data_Ta2TiCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44222930 _cell_length_b 4.44222930 _cell_length_c 4.44222930 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiCr _chemical_formula_sum 'Ta2 Ti1 Cr1' _cell_volume 61.98518729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.25000000 0.25000000 0.25000000 1 Ta Ta3 1 0.75000000 0.75000000 0.75000000 1 " Al3Zr,agm003190281,0.3692701206094127,314.33441993397645,280.8386517217312,0.7324934787655211,"# generated using pymatgen data_ZrAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07060572 _cell_length_b 4.07060572 _cell_length_c 4.07060572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl3 _chemical_formula_sum 'Zr1 Al3' _cell_volume 67.44924831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Al Al2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " Cu4HfPt,agm001173895,0.2750916945809833,193.46507729274103,161.4222163195892,0.0307885587662416,"# generated using pymatgen data_HfCu4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80191681 _cell_length_b 4.80191681 _cell_length_c 4.80191681 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCu4Pt _chemical_formula_sum 'Hf1 Cu4 Pt1' _cell_volume 78.29407505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87629180 1.62543060 -0.37456940 1 Cu Cu2 1 -0.37456940 1.12370820 -0.37456940 1 Cu Cu3 1 -0.37456940 1.62543060 -0.87629180 1 Cu Cu4 1 -0.37456940 1.62543060 -0.37456940 1 Pt Pt5 1 0.00000000 0.00000000 0.00000000 1 " Cu2Zn,agm003161369,0.1812917866962157,223.4485278583799,205.54478233764917,4.160131550823564e-06,"# generated using pymatgen data_ZnCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70938112 _cell_length_b 5.70938112 _cell_length_c 5.70938112 _cell_angle_alpha 37.61049699 _cell_angle_beta 26.35135706 _cell_angle_gamma 26.35135706 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu2 _chemical_formula_sum 'Zn1 Cu2' _cell_volume 36.61293109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.33110378 0.33110378 1 Cu Cu2 1 0.00000000 0.66889627 0.66889627 1 " Al4Ti2Zr,agm002134208,0.3749536307467155,290.0570914461323,238.1795288227337,0.6866089735069952,"# generated using pymatgen data_Zr(TiAl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41132405 _cell_length_b 5.41132405 _cell_length_c 5.41132405 _cell_angle_alpha 120.98904637 _cell_angle_beta 75.96214554 _cell_angle_gamma 75.96214554 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(TiAl2)2 _chemical_formula_sum 'Zr1 Ti2 Al4' _cell_volume 118.22229448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.50000000 0.25000025 -0.24999975 1 Ti Ti2 1 -0.50000000 0.75000025 0.25000025 1 Al Al3 1 -0.39261300 0.69630712 0.69630712 1 Al Al4 1 0.39261300 0.30369412 0.30369412 1 Al Al5 1 0.00000000 0.69630712 0.30369412 1 Al Al6 1 0.00000000 0.30369350 -0.30369350 1 " TiCrTc2,agm002190962,0.3549698293227563,306.2328340117213,290.1659812393407,0.5775212244442463,"# generated using pymatgen data_TiCrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24207050 _cell_length_b 4.24207050 _cell_length_c 4.24207050 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrTc2 _chemical_formula_sum 'Ti1 Cr1 Tc2' _cell_volume 53.97823117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 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 " NV2Rh,agm005125372,0.429107201078688,413.38302346623374,320.38011498413454,1.9980730767327444,"# generated using pymatgen data_V2RhN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58934233 _cell_length_b 6.58934357 _cell_length_c 6.58934233 _cell_angle_alpha 24.69511188 _cell_angle_beta 24.69508766 _cell_angle_gamma 24.69511188 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RhN _chemical_formula_sum 'V2 Rh1 N1' _cell_volume 43.91766497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.05824902 0.05824879 0.05824902 1 V V1 1 0.27617261 0.27617149 0.27617261 1 Rh Rh2 1 0.49900109 0.49899907 0.49900109 1 N N3 1 0.66660283 0.66660013 0.66660283 1 " Ti,subst46791,1.100167323271692,230.92315247841452,214.40703934461945,18.29230672132386,"# generated using pymatgen data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87062024 _cell_length_b 2.87062024 _cell_length_c 2.87062024 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti1 _cell_volume 16.72677565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " MgNi2Sn,agm001214367,0.2909259182198053,187.01217424493015,158.0974103360629,0.0564112203085229,"# generated using pymatgen data_MgNi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20147177 _cell_length_b 4.20147177 _cell_length_c 3.24184721 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNi2Sn _chemical_formula_sum 'Mg1 Ni2 Sn1' _cell_volume 57.22627034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999974 1 Ni Ni1 1 0.50000000 0.00000000 0.00000000 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 0.49999974 1 " Nb2HfTa,agm001216814,2.097695320753561,136.48788080883403,113.56475310034573,20.23999724075177,"# generated using pymatgen data_HfTaNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70608616 _cell_length_b 4.70608616 _cell_length_c 3.31345173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNb2 _chemical_formula_sum 'Hf1 Ta1 Nb2' _cell_volume 73.38383363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.00000000 0.00000000 0.49999986 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Nb Nb3 1 0.00000000 0.50000000 0.00000000 1 " S2ZrTl,agm003139760,0.542416233963266,210.56842684085424,125.27423288599852,2.122650805743462,"# generated using pymatgen data_ZrTlS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58115014 _cell_length_b 3.58114888 _cell_length_c 8.00324743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTlS2 _chemical_formula_sum 'Zr1 Tl1 S2' _cell_volume 88.88771264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 1 0.00000000 0.00000000 0.50000000 1 S S2 1 0.66666672 0.33333345 0.80894539 1 S S3 1 0.33333351 0.66666701 0.19105465 1 " LiAl3,agm003263574,0.4455462513524229,338.4179220415868,297.1373331759279,2.2277705615275853,"# generated using pymatgen data_LiAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60165984 _cell_length_b 5.60165789 _cell_length_c 4.72829385 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl3 _chemical_formula_sum 'Li2 Al6' _cell_volume 128.48971174 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.24999988 1 Li Li1 1 0.66666672 0.33333345 0.74999953 1 Al Al2 1 0.83416703 0.66833406 0.24999988 1 Al Al3 1 0.33166630 0.16583320 0.24999988 1 Al Al4 1 0.83416700 0.16583320 0.24999988 1 Al Al5 1 0.16583320 0.33166641 0.74999953 1 Al Al6 1 0.66833393 0.83416726 0.74999953 1 Al Al7 1 0.16583333 0.83416726 0.74999953 1 " Nb3Tc2Ru,agm003436302,0.7534420498056124,214.96319281134052,191.6975808469022,8.223997624930956,"# generated using pymatgen data_Nb3Tc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15050837 _cell_length_b 3.15050837 _cell_length_c 9.43938305 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Tc2Ru _chemical_formula_sum 'Nb3 Tc2 Ru1' _cell_volume 93.69251250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.66904850 1 Nb Nb2 1 0.00000000 0.00000000 0.33095166 1 Tc Tc3 1 0.50000000 0.50000000 0.83181634 1 Tc Tc4 1 0.50000000 0.50000000 0.16818386 1 Ru Ru5 1 0.50000000 0.50000000 0.50000010 1 " BeZr,agm001191688,0.2460878673901045,293.3212307922648,197.76939160641408,0.0082900442958565,"# generated using pymatgen data_ZrBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13385887 _cell_length_b 3.13385887 _cell_length_c 3.13385887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe _chemical_formula_sum 'Zr1 Be1' _cell_volume 30.77785168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.50000000 0.50000000 0.50000000 1 " ZnZr3,agm002194062,0.4159073983187368,190.4123093356205,174.8397895928257,0.9243899082618944,"# generated using pymatgen data_Zr3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42094900 _cell_length_b 5.42094900 _cell_length_c 5.42094900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Zn _chemical_formula_sum 'Zr6 Zn2' _cell_volume 159.30373749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Zr Zr1 1 0.50000000 0.75000000 0.00000000 1 Zr Zr2 1 0.25000000 0.00000000 0.50000000 1 Zr Zr3 1 0.75000000 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.25000000 1 Zr Zr5 1 0.00000000 0.50000000 0.75000000 1 Zn Zn6 1 0.50000000 0.50000000 0.50000000 1 Zn Zn7 1 0.00000000 0.00000000 0.00000000 1 " Zn4NbTa,agm001187912,0.222494937297999,226.2248448154413,208.0543023159616,0.0014518754375495,"# generated using pymatgen data_TaNbZn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96084619 _cell_length_b 4.96084619 _cell_length_c 4.96084619 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbZn4 _chemical_formula_sum 'Ta1 Nb1 Zn4' _cell_volume 86.32812087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 -0.87503120 1.62501040 -0.37498960 1 Zn Zn3 1 -0.37498960 1.12496880 -0.37498960 1 Zn Zn4 1 -0.37498960 1.62501040 -0.87503120 1 Zn Zn5 1 -0.37498960 1.62501040 -0.37498960 1 " TiW2,agm001851369,0.4821174776620002,250.613533934208,203.7105226908683,2.180440453776328,"# generated using pymatgen data_TiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23574328 _cell_length_b 5.23574328 _cell_length_c 5.23574328 _cell_angle_alpha 50.21952593 _cell_angle_beta 34.92282154 _cell_angle_gamma 34.92282154 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiW2 _chemical_formula_sum 'Ti1 W2' _cell_volume 46.80667975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.67201211 0.67201211 1 W W2 1 0.00000000 0.32798775 0.32798775 1 " V3Nb,agm001416162,1.513100222765354,217.4689969435682,181.0531686301886,23.393920724528947,"# generated using pymatgen data_NbV3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30976652 _cell_length_b 4.30976652 _cell_length_c 4.30976652 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV3 _chemical_formula_sum 'Nb1 V3' _cell_volume 56.60388385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.25000000 0.25000000 0.25000000 1 V V3 1 0.75000000 0.75000000 0.75000000 1 " SiCuSr,agm002021361,0.3387275160508605,254.96126436144152,205.18983886633237,0.2892024053781638,"# generated using pymatgen data_SrCuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04369970 _cell_length_b 4.04369829 _cell_length_c 4.64010901 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCuSi _chemical_formula_sum 'Sr1 Cu1 Si1' _cell_volume 65.70772103 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu1 1 0.33333351 0.66666701 0.50000000 1 Si Si2 1 0.00000000 0.00000000 0.50000000 1 " Ti3Mo2In,agm003435937,0.6511079981310688,242.0787377523313,207.20938337996512,6.183730292229876,"# generated using pymatgen data_Ti3InMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22475564 _cell_length_b 3.22475564 _cell_length_c 9.51128776 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3InMo2 _chemical_formula_sum 'Ti3 In1 Mo2' _cell_volume 98.90834660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69491334 1 Ti Ti2 1 0.00000000 0.00000000 0.30508663 1 In In3 1 0.50000000 0.50000000 0.49999997 1 Mo Mo4 1 0.50000000 0.50000000 0.83535664 1 Mo Mo5 1 0.50000000 0.50000000 0.16464329 1 " Ni2CuZn,agm003177973,0.1233921007135303,239.9949197018556,207.12588835445047,1.0129194568579765e-30,"# generated using pymatgen data_ZnCuNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67114307 _cell_length_b 3.67114307 _cell_length_c 3.30204635 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCuNi2 _chemical_formula_sum 'Zn1 Cu1 Ni2' _cell_volume 44.50264095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 1 Cu Cu1 1 0.00000000 0.00000000 0.49999978 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.00000000 1 " NaS2Hf,agm002347432,0.5012830575436393,216.9711891028116,141.95481516687153,1.7868273903772722,"# generated using pymatgen data_NaHfS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56221088 _cell_length_b 3.56220964 _cell_length_c 6.96423983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfS2 _chemical_formula_sum 'Na1 Hf1 S2' _cell_volume 76.53205945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.49999995 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.33333351 0.66666701 0.22009363 1 S S3 1 0.66666672 0.33333345 0.77990627 1 " Mn4TaRe,agm003204489,0.6894829792751358,289.1766408308463,248.3006864596567,8.619794272604242,"# generated using pymatgen data_TaMn4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68434421 _cell_length_b 4.68434421 _cell_length_c 4.68434421 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn4Re _chemical_formula_sum 'Ta1 Mn4 Re1' _cell_volume 72.68275838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37342140 1.62657860 -0.37342140 1 Mn Mn2 1 -0.37342140 1.62657860 -0.87973580 1 Mn Mn3 1 -0.37342140 1.12026420 -0.37342140 1 Mn Mn4 1 -0.87973580 1.62657860 -0.37342140 1 Re Re5 1 -0.75000000 2.25000000 -0.75000000 1 " S2SrY,agm003615699,0.2900853229997087,255.4966740262804,217.80442866774067,0.0753743310077304,"# generated using pymatgen data_SrYS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07378251 _cell_length_b 7.07378286 _cell_length_c 7.07378251 _cell_angle_alpha 32.63206106 _cell_angle_beta 32.63204605 _cell_angle_gamma 32.63206106 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYS2 _chemical_formula_sum 'Sr1 Y1 S2' _cell_volume 91.54045967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000021 0.50000021 0.50000021 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.25663990 0.25663990 0.25663990 1 S S3 1 0.74336049 0.74336049 0.74336049 1 " NaAl4,agm002165619,0.3036798288637795,280.591913987496,199.0450953132582,0.109424820151332,"# generated using pymatgen data_NaAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57884131 _cell_length_b 6.57884131 _cell_length_c 6.57884131 _cell_angle_alpha 53.51373139 _cell_angle_beta 37.12553106 _cell_angle_gamma 37.12553106 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAl4 _chemical_formula_sum 'Na1 Al4' _cell_volume 103.06582731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.50000000 0.75000011 0.25000011 1 Al Al2 1 0.00000000 0.39067839 0.39067839 1 Al Al3 1 0.00000000 0.60932175 0.60932175 1 Al Al4 1 0.50000000 0.25000011 0.75000011 1 " LiMgAlRh,agm002283706,0.2803216367334273,307.5177042455258,225.7729257111872,0.0536599435529152,"# generated using pymatgen data_LiMgAlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33581726 _cell_length_b 4.33581726 _cell_length_c 4.33581726 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAlRh _chemical_formula_sum 'Li1 Mg1 Al1 Rh1' _cell_volume 57.63654153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 -0.50000000 1.50000000 -0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " Tc3Ru,agm003188212,0.7140237752032278,255.6829752228225,242.67138551946465,9.152689439865194,"# generated using pymatgen data_Tc3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71838914 _cell_length_b 2.71838819 _cell_length_c 8.65378523 _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 'Tc3 Ru1' _cell_volume 55.38087268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Tc Tc1 1 0.33333351 0.66666701 0.24793154 1 Tc Tc2 1 0.33333351 0.66666701 0.75206862 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " HHgNb2Ta,subst432133,0.8949830200710661,224.58678458000236,134.84280124006233,8.331023573442451,"# generated using pymatgen data_TaNb2HgH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13393936 _cell_length_b 4.13393936 _cell_length_c 4.26384730 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2HgH _chemical_formula_sum 'Ta1 Nb2 Hg1 H1' _cell_volume 72.86682489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 Ta Ta4 1 0.00000000 0.00000000 0.50000000 1 " AlSc2,agm003278481,0.381303000984141,242.82499327917216,211.34656417243127,0.6770512156204074,"# generated using pymatgen data_Sc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64639460 _cell_length_b 6.64639460 _cell_length_c 6.64639460 _cell_angle_alpha 39.07085392 _cell_angle_beta 27.35412555 _cell_angle_gamma 27.35412555 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Al _chemical_formula_sum 'Sc2 Al1' _cell_volume 61.87929724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34515573 0.34515573 1 Sc Sc1 1 0.00000000 0.65484417 0.65484417 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 " CTi2Au,agm003614523,0.4541185402430951,327.9916419669262,164.55573943218573,1.3542218696620276,"# generated using pymatgen data_Ti2AuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03078397 _cell_length_b 7.03078430 _cell_length_c 7.03078397 _cell_angle_alpha 24.87062768 _cell_angle_beta 24.87060920 _cell_angle_gamma 24.87062768 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AuC _chemical_formula_sum 'Ti2 Au1 C1' _cell_volume 54.07313286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27644831 0.27644831 0.27644831 1 Ti Ti1 1 0.72355214 0.72355214 0.72355214 1 Au Au2 1 0.50000024 0.50000024 0.50000024 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " V2MoW,agm001230558,0.3640083905481952,298.6040176815944,243.6261549590006,0.5778733937851183,"# generated using pymatgen data_V2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30456078 _cell_length_b 4.30456078 _cell_length_c 3.04502908 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoW _chemical_formula_sum 'V2 Mo1 W1' _cell_volume 56.42208526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.50000014 1 W W3 1 0.50000000 0.50000000 0.50000014 1 " Tc8Re,agm003267229,1.0395701734449745,221.995451885044,210.21222899163348,16.439205878678017,"# generated using pymatgen data_ReTc8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07331328 _cell_length_b 6.07331328 _cell_length_c 6.07331328 _cell_angle_alpha 143.22175933 _cell_angle_beta 84.28843499 _cell_angle_gamma 84.28843499 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc8 _chemical_formula_sum 'Re1 Tc8' _cell_volume 127.27330352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33356270 0.00000000 -0.33356270 1 Tc Tc2 1 0.66643730 0.00000000 -0.66643730 1 Tc Tc3 1 -0.33356270 0.33356270 0.00000000 1 Tc Tc4 1 0.00000000 0.33308540 -0.33308540 1 Tc Tc5 1 0.33382920 0.33308476 0.33308476 1 Tc Tc6 1 -0.66643730 0.66643730 0.00000000 1 Tc Tc7 1 -0.33382920 0.66691396 0.66691396 1 Tc Tc8 1 0.00000000 0.66691396 0.33308476 1 " IrTi3,subst686256,0.6742465967856235,268.24527085982345,241.3956216286153,7.897958793083156,"# generated using pymatgen data_Ti3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39573883 _cell_length_b 4.39573883 _cell_length_c 4.39573883 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ir _chemical_formula_sum 'Ti3 Ir1' _cell_volume 60.05935240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.25000000 0.25000000 0.25000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.75000000 0.75000000 0.75000000 1 " CoRh7,agm002370263,0.3762928518188834,271.5668563538801,260.2554703422666,0.7662335623010089,"# generated using pymatgen data_CoRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29728397 _cell_length_b 5.29728397 _cell_length_c 5.29728397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoRh7 _chemical_formula_sum 'Co1 Rh7' _cell_volume 105.11017647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " Ni4PdTa,agm001181848,0.1720708950660192,260.1754076885457,222.97966850963724,4.460182150107131e-07,"# generated using pymatgen data_TaNi4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66065382 _cell_length_b 4.66065382 _cell_length_c 4.66065382 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNi4Pd _chemical_formula_sum 'Ta1 Ni4 Pd1' _cell_volume 71.58557861 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.87565700 1.62521900 -0.37478100 1 Ni Ni2 1 -0.37478100 1.12434300 -0.37478100 1 Ni Ni3 1 -0.37478100 1.62521900 -0.87565700 1 Ni Ni4 1 -0.37478100 1.62521900 -0.37478100 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " AlTi2Hg,agm001197802,0.3143156442234954,266.0402825313382,222.70280818671748,0.168372954344184,"# generated using pymatgen data_Ti2AlHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98866474 _cell_length_b 3.98866474 _cell_length_c 4.18148477 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlHg _chemical_formula_sum 'Ti2 Al1 Hg1' _cell_volume 66.52510792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.50000019 1 Hg Hg3 1 0.50000000 0.50000000 0.50000019 1 " AlTi2Pt,agm001197814,0.5570492131551734,233.9154655600566,183.38136839558985,3.400420822306065,"# generated using pymatgen data_Ti2AlPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82102511 _cell_length_b 3.82102511 _cell_length_c 4.14377563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlPt _chemical_formula_sum 'Ti2 Al1 Pt1' _cell_volume 60.50008916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.50000000 0.50000000 0.49999982 1 Pt Pt3 1 0.00000000 0.00000000 0.49999982 1 " RuHfPt2,agm002310101,0.2943418673502331,210.3088444120937,194.10494756255005,0.0781454087709537,"# generated using pymatgen data_HfRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89634554 _cell_length_b 3.89634554 _cell_length_c 4.04593015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfRuPt2 _chemical_formula_sum 'Hf1 Ru1 Pt2' _cell_volume 61.42332328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.50000000 0.50000019 1 Pt Pt3 1 0.50000000 0.00000000 0.50000019 1 " LiNiGe2,agm005102861,0.3756478570642021,225.75590746049429,171.26024585475173,0.4998671396213848,"# generated using pymatgen data_LiNiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05905824 _cell_length_b 5.05905876 _cell_length_c 5.05905824 _cell_angle_alpha 45.33426922 _cell_angle_beta 45.33430090 _cell_angle_gamma 45.33426922 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiGe2 _chemical_formula_sum 'Li1 Ni1 Ge2' _cell_volume 59.65580061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.51112553 0.51112438 0.51112553 1 Ni Ni1 1 0.32368885 0.32368813 0.32368885 1 Ge Ge2 1 0.93738135 0.93737924 0.93738135 1 Ge Ge3 1 0.72781988 0.72781825 0.72781988 1 " RuW2Pt,agm003186686,0.3811292322333304,216.12546658082704,199.94365940866848,0.6382532418969565,"# generated using pymatgen data_RuPtW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88188260 _cell_length_b 3.88188260 _cell_length_c 3.91585684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPtW2 _chemical_formula_sum 'Ru1 Pt1 W2' _cell_volume 59.00809576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Pt Pt1 1 0.50000000 0.50000000 0.50000020 1 W W2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.00000000 0.00000000 1 " CoNiGaHf,agm002264431,0.5216112700711819,167.00249536791594,115.59240523816848,1.6963663943687717,"# generated using pymatgen data_HfGaCoNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22595549 _cell_length_b 4.22595549 _cell_length_c 4.22595549 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGaCoNi _chemical_formula_sum 'Hf1 Ga1 Co1 Ni1' _cell_volume 53.36539850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " HGeMo,agm001276664,0.2796379919753458,528.1234122179225,310.6339296558129,0.0718246575002873,"# generated using pymatgen data_GeMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34884557 _cell_length_b 3.34884440 _cell_length_c 3.45425719 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeMoH _chemical_formula_sum 'Ge1 Mo1 H1' _cell_volume 33.54867263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.33333351 0.66666701 0.49999990 1 Mo Mo1 1 0.66666672 0.33333345 0.00000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 " ScYRh2,agm003184358,0.1216748353292413,221.15614281255685,183.5782654734832,2.1569862265611557e-34,"# generated using pymatgen data_YScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58364408 _cell_length_b 4.58364408 _cell_length_c 3.38784468 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScRh2 _chemical_formula_sum 'Y1 Sc1 Rh2' _cell_volume 71.17791543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999973 1 Sc Sc1 1 0.00000000 0.00000000 0.49999973 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " Co2NbRu,agm001202284,0.3931181269555379,272.47086267059416,255.18194623497536,0.9825718214665536,"# generated using pymatgen data_NbCo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69091895 _cell_length_b 3.69091895 _cell_length_c 3.67426553 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCo2Ru _chemical_formula_sum 'Nb1 Co2 Ru1' _cell_volume 50.05408828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.49999990 1 " TiMoTaRe,agm001294092,0.3483951034998393,271.6310835641728,235.89420117128063,0.4107127879145377,"# generated using pymatgen data_TaTiReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44516566 _cell_length_b 4.44516566 _cell_length_c 4.44516566 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiReMo _chemical_formula_sum 'Ta1 Ti1 Re1 Mo1' _cell_volume 62.10818734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " Tc2Hf,agm001631318,1.305632870394403,189.9250359100658,158.67668251830847,17.236088022896208,"# generated using pymatgen data_HfTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18720890 _cell_length_b 5.18720890 _cell_length_c 5.18720890 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2 _chemical_formula_sum 'Hf2 Tc4' _cell_volume 98.69296987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.12500000 0.87500000 -0.62500000 1 Tc Tc3 1 -0.62500000 0.87500000 -0.12500000 1 Tc Tc4 1 -0.12500000 0.37500000 -0.12500000 1 Tc Tc5 1 -0.12500000 0.87500000 -0.12500000 1 " LiAlScPd,agm001378763,0.380650142078971,299.3915778339243,231.16877466671963,0.7334423005789551,"# generated using pymatgen data_LiScAlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45761853 _cell_length_b 4.45761853 _cell_length_c 4.45761853 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScAlPd _chemical_formula_sum 'Li1 Sc1 Al1 Pd1' _cell_volume 62.63162829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Al Al2 1 -0.25000000 0.75000000 -0.25000000 1 Pd Pd3 1 -0.50000000 1.50000000 -0.50000000 1 " Hf4Mo2Nb6,subst715116,0.5966011323734052,199.64527813469329,171.26147776812795,3.961362777605701,"# generated using pymatgen data_Hf2Nb3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51406661 _cell_length_b 5.51406661 _cell_length_c 8.57483870 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Nb3Mo _chemical_formula_sum 'Hf4 Nb6 Mo2' _cell_volume 225.78787038 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43718784 1 Hf Hf1 1 0.66666700 0.33333300 0.93718684 1 Hf Hf2 1 0.66666700 0.33333300 0.56281216 1 Hf Hf3 1 0.33333300 0.66666700 0.06281316 1 Nb Nb4 1 0.16990622 0.33981144 0.75000000 1 Nb Nb5 1 0.16990622 0.83009378 0.75000000 1 Nb Nb6 1 0.33981244 0.16990722 0.25000000 1 Nb Nb7 1 0.83009378 0.66018756 0.25000000 1 Nb Nb8 1 0.66018656 0.83009378 0.75000000 1 Nb Nb9 1 0.83009278 0.16990622 0.25000000 1 Mo Mo10 1 0.00000100 0.00000000 0.00000000 1 Mo Mo11 1 0.00000100 0.00000000 0.50000000 1 " TiNb2Tc,agm001099797,0.5907722253094834,259.1299983373946,235.43957030944455,5.273932489371169,"# generated using pymatgen data_TiNb2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49255130 _cell_length_b 4.49255130 _cell_length_c 4.49255130 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Tc _chemical_formula_sum 'Ti1 Nb2 Tc1' _cell_volume 64.11566295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Nb Nb2 1 0.25000000 0.25000000 0.25000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " BScRh3,agm002407903,0.2433561951590924,278.5329904183618,199.44179824825028,0.0070111580274877,"# generated using pymatgen data_ScBRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07353789 _cell_length_b 4.07353789 _cell_length_c 4.07353789 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBRh3 _chemical_formula_sum 'Sc1 B1 Rh3' _cell_volume 67.59511006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " Sc2Zr,agm003160383,0.6637969397562994,198.5407085280854,179.7952674058833,5.643293105593097,"# generated using pymatgen data_ZrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18446038 _cell_length_b 3.18445927 _cell_length_c 7.84694983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2 _chemical_formula_sum 'Zr1 Sc2' _cell_volume 68.91329325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.67587696 1 Sc Sc2 1 0.66666672 0.33333345 0.32412300 1 " AlNb3Mo3Sn,agm003261023,0.5523974695657071,241.99400677008157,209.2360930553953,3.7630551174309543,"# generated using pymatgen data_Nb3AlSnMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09716207 _cell_length_b 5.09716337 _cell_length_c 5.09716207 _cell_angle_alpha 90.06896734 _cell_angle_beta 90.06893796 _cell_angle_gamma 90.06896734 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3AlSnMo3 _chemical_formula_sum 'Nb3 Al1 Sn1 Mo3' _cell_volume 132.42942525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25516456 0.50198515 0.99873206 1 Nb Nb1 1 0.50198525 0.99873190 0.25516461 1 Nb Nb2 1 0.99873203 0.25516472 0.50198502 1 Al Al3 1 0.50151795 0.50151795 0.50151795 1 Sn Sn4 1 0.99854090 0.99854090 0.99854090 1 Mo Mo5 1 0.49926938 0.99953085 0.74524708 1 Mo Mo6 1 0.99953093 0.74524706 0.49926932 1 Mo Mo7 1 0.74524696 0.49926948 0.99953087 1 " YLuOs4,agm001187566,0.8931506116980223,151.6911009059453,138.92691588929102,8.428557906530598,"# generated using pymatgen data_YLuOs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27464429 _cell_length_b 5.27464429 _cell_length_c 5.27464429 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLuOs4 _chemical_formula_sum 'Y1 Lu1 Os4' _cell_volume 103.76825975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Lu Lu1 1 0.75000000 0.75000000 0.75000000 1 Os Os2 1 0.12485500 0.62543500 0.12485500 1 Os Os3 1 0.12485500 0.12485520 0.62543480 1 Os Os4 1 0.12485500 0.12485520 0.12485500 1 Os Os5 1 0.62543480 0.12485520 0.12485500 1 " TiRe,agm001191322,0.3740657568069909,278.83485519608,229.8427605826715,0.6525398469959471,"# generated using pymatgen data_TiRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08345580 _cell_length_b 3.08345580 _cell_length_c 3.08345580 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRe _chemical_formula_sum 'Ti1 Re1' _cell_volume 29.31657158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.50000000 1 " Ti2TcRe,agm002744851,0.4080206698896951,287.4366356063251,250.46281929244515,1.1939542483125036,"# generated using pymatgen data_Ti2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35057175 _cell_length_b 4.35057175 _cell_length_c 4.35057175 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReTc _chemical_formula_sum 'Ti2 Re1 Tc1' _cell_volume 58.22694535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " Re3Os,agm003188710,0.5829630910209197,215.36740003304936,203.18912678383197,4.359137350733903,"# generated using pymatgen data_Re3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75235332 _cell_length_b 2.75235236 _cell_length_c 8.75954335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Os _chemical_formula_sum 'Re3 Os1' _cell_volume 57.46722984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Re Re1 1 0.33333351 0.66666701 0.24786451 1 Re Re2 1 0.33333351 0.66666701 0.75213565 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Ti2InHg,agm002322198,0.2936609523328598,247.26091935004547,207.7116949882304,0.08170506354671,"# generated using pymatgen data_Ti2InHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09212312 _cell_length_b 5.09212312 _cell_length_c 5.09212312 _cell_angle_alpha 70.80641206 _cell_angle_beta 48.36518503 _cell_angle_gamma 48.36518503 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InHg _chemical_formula_sum 'Ti2 In1 Hg1' _cell_volume 72.24076372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999995 0.24999995 1 Ti Ti1 1 0.50000000 0.24999995 -0.25000005 1 In In2 1 0.00000000 0.49999995 0.49999995 1 Hg Hg3 1 0.00000000 0.00000000 0.00000000 1 " Cr4TcOs,agm003199671,0.8766266029339376,294.13595148378374,258.0702760995484,15.1595552966489,"# generated using pymatgen data_Cr4TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67570652 _cell_length_b 4.67570652 _cell_length_c 4.67570652 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4TcOs _chemical_formula_sum 'Cr4 Tc1 Os1' _cell_volume 72.28142989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37453290 1.62546710 -0.37453290 1 Cr Cr1 1 -0.37453290 1.62546710 -0.87640130 1 Cr Cr2 1 -0.37453290 1.12359870 -0.37453290 1 Cr Cr3 1 -0.87640130 1.62546710 -0.37453290 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " MgYAu2,agm002343328,0.583431704582103,121.08944819324718,71.3881238928828,1.5465546744583225,"# generated using pymatgen data_YMgAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83546061 _cell_length_b 4.83546061 _cell_length_c 4.83546061 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgAu2 _chemical_formula_sum 'Y1 Mg1 Au2' _cell_volume 79.94633341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au2 1 0.75000000 0.75000000 0.75000000 1 Au Au3 1 0.25000000 0.25000000 0.25000000 1 " CTc2,agm003157991,0.4554189247606084,441.77500609549895,347.6348576289403,2.893423519642205,"# generated using pymatgen data_Tc2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01979323 _cell_length_b 5.01979456 _cell_length_c 5.01979323 _cell_angle_alpha 32.95360962 _cell_angle_beta 32.95358176 _cell_angle_gamma 32.95360962 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2C _chemical_formula_sum 'Tc2 C1' _cell_volume 33.30476203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24137690 0.24137616 0.24137690 1 Tc Tc1 1 0.75862369 0.75862138 0.75862369 1 C C2 1 0.00000000 0.00000000 0.00000000 1 " Re4Ta2,subst9522,1.4408396084402268,145.88609626135923,116.03123168794144,14.259798952803797,"# generated using pymatgen data_TaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15148311 _cell_length_b 5.15148311 _cell_length_c 5.15148311 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRe2 _chemical_formula_sum 'Ta2 Re4' _cell_volume 96.66780180 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1.00000000 1 Ta Ta1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.62500000 0.62500000 0.62500000 1 Re Re3 1 0.12500000 0.62500000 0.62500000 1 Re Re4 1 0.62500000 0.12500000 0.62500000 1 Re Re5 1 0.62500000 0.62500000 0.12500000 1 " Cr3Tc3,subst533904,1.2922724677559414,238.21643615769165,216.3325708646888,22.985196653556176,"# generated using pymatgen data_CrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15475230 _cell_length_b 4.15475229 _cell_length_c 5.11966239 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc _chemical_formula_sum 'Cr3 Tc3' _cell_volume 76.53537731 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.67840948 1 Cr Cr1 1 0.33333300 0.66666700 0.34507620 1 Cr Cr2 1 0.66666700 0.33333300 0.01174254 1 Tc Tc3 1 0.00000000 0.00000000 0.15299054 1 Tc Tc4 1 0.33333300 0.66666700 0.81965719 1 Tc Tc5 1 0.66666700 0.33333300 0.48632405 1 " CGaMo2,agm003161723,0.6046808816947751,381.8937110126825,261.2088549735657,6.320479821119148,"# generated using pymatgen data_GaMo2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85550575 _cell_length_b 6.85550607 _cell_length_c 6.85550575 _cell_angle_alpha 25.31530979 _cell_angle_beta 25.31529173 _cell_angle_gamma 25.31530979 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMo2C _chemical_formula_sum 'Ga1 Mo2 C1' _cell_volume 51.84734000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65933420 0.65933420 0.65933420 1 Mo Mo1 1 0.43364683 0.43364683 0.43364683 1 Mo Mo2 1 0.21999494 0.21999494 0.21999494 1 C C3 1 0.82645653 0.82645653 0.82645653 1 " CuTcRh6,agm003774704,0.4059007604825644,256.65663988076363,244.2398418901412,1.1296785876431032,"# generated using pymatgen data_CuTcRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76408987 _cell_length_b 3.76408987 _cell_length_c 7.54235907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTcRh6 _chemical_formula_sum 'Cu1 Tc1 Rh6' _cell_volume 106.86295329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.50000015 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000015 1 Rh Rh4 1 0.50000000 0.00000000 0.25266865 1 Rh Rh5 1 0.50000000 0.00000000 0.74733160 1 Rh Rh6 1 0.00000000 0.50000000 0.25266865 1 Rh Rh7 1 0.00000000 0.50000000 0.74733160 1 " LiAlCa2,agm001211343,0.3163488917950445,232.54344951315284,186.86366442372204,0.1496559059119242,"# generated using pymatgen data_LiCa2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33993779 _cell_length_b 5.33993779 _cell_length_c 3.73232816 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2Al _chemical_formula_sum 'Li1 Ca2 Al1' _cell_volume 106.42709727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999971 1 Ca Ca1 1 0.00000000 0.50000000 0.00000000 1 Ca Ca2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.49999971 1 " SiScFe,agm002242479,0.3682776189756078,303.4831567512249,262.82468581617024,0.6736474918452072,"# generated using pymatgen data_ScFeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87865462 _cell_length_b 3.87865462 _cell_length_c 6.02242582 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScFeSi _chemical_formula_sum 'Sc2 Fe2 Si2' _cell_volume 90.60114310 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68847673 1 Sc Sc1 1 0.00000000 0.50000000 0.31152347 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Fe Fe3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.50000000 0.00000000 0.20067031 1 Si Si5 1 0.00000000 0.50000000 0.79932988 1 " Sc2RuPt,agm003186681,0.1321312557918877,305.66407592310003,234.67348720687957,8.55649185607424e-20,"# generated using pymatgen data_Sc2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24318582 _cell_length_b 3.24318582 _cell_length_c 6.25647193 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2RuPt _chemical_formula_sum 'Sc2 Ru1 Pt1' _cell_volume 65.80716250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74262534 1 Sc Sc1 1 0.00000000 0.00000000 0.25737487 1 Ru Ru2 1 0.50000000 0.50000000 0.50000010 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " Nb3Mo2Tc,agm003439304,0.3011047172980227,277.3325507502948,257.80325180508385,0.1303056612350414,"# generated using pymatgen data_Nb3TcMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18050213 _cell_length_b 3.18050213 _cell_length_c 9.57501299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3TcMo2 _chemical_formula_sum 'Nb3 Tc1 Mo2' _cell_volume 96.85694224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.66447183 1 Nb Nb2 1 0.00000000 0.00000000 0.33552814 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 Mo Mo4 1 0.50000000 0.50000000 0.83226446 1 Mo Mo5 1 0.50000000 0.50000000 0.16773554 1 " HfNb2Pb,subst1672370,0.8771478418765911,150.74645502408694,110.25422277745446,6.532640489044208,"# generated using pymatgen data_HfNb2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77212692 _cell_length_b 4.54552734 _cell_length_c 4.54552734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Pb _chemical_formula_sum 'Hf1 Nb2 Pb1' _cell_volume 77.93900288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.50000000 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Nb Nb2 1 0.00000000 0.50000000 0.00000000 1 Hf Hf3 1 0.50000000 0.00000000 0.00000000 1 " NiTc3,agm003264366,0.3836464572502197,291.3003681641169,270.9291196086438,0.9007537962807668,"# generated using pymatgen data_Tc3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30062681 _cell_length_b 5.30062495 _cell_length_c 4.27907941 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Ni _chemical_formula_sum 'Tc6 Ni2' _cell_volume 104.12025713 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83330481 0.16669542 0.25000000 1 Tc Tc1 1 0.16669548 0.83330516 0.74999988 1 Tc Tc2 1 0.83330487 0.66660974 0.25000000 1 Tc Tc3 1 0.16669536 0.33339072 0.74999988 1 Tc Tc4 1 0.33339061 0.16669542 0.25000000 1 Tc Tc5 1 0.66660968 0.83330516 0.74999988 1 Ni Ni6 1 0.33333351 0.66666701 0.25000000 1 Ni Ni7 1 0.66666672 0.33333345 0.74999988 1 " MgScPd2,agm002343306,0.2978943781476688,193.72505739214876,137.36893628542023,0.062536176665011,"# generated using pymatgen data_MgScPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53608134 _cell_length_b 4.53608134 _cell_length_c 4.53608134 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScPd2 _chemical_formula_sum 'Mg1 Sc1 Pd2' _cell_volume 65.99750278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 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 " VCo2Ga,agm002322878,0.281370610058718,276.44687611626773,251.26684662575985,0.0622461926746322,"# generated using pymatgen data_VGaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20873278 _cell_length_b 4.20873278 _cell_length_c 4.20873278 _cell_angle_alpha 77.14121029 _cell_angle_beta 52.31828681 _cell_angle_gamma 52.31828681 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaCo2 _chemical_formula_sum 'V1 Ga1 Co2' _cell_volume 45.31533960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.50000006 0.50000006 1 Co Co2 1 0.50000000 0.25000000 -0.25000000 1 Co Co3 1 -0.50000000 0.75000000 0.25000000 1 " Mo2RhPt,agm003180314,0.5939383679161444,223.4888712694239,207.86145564287145,4.731164229291436,"# generated using pymatgen data_Mo2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82014985 _cell_length_b 3.82014985 _cell_length_c 3.99658347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2PtRh _chemical_formula_sum 'Mo2 Pt1 Rh1' _cell_volume 58.32432008 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Mo Mo1 1 0.50000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 " Ti2MoOs,agm001116547,0.4150297116737417,276.83645007186584,244.1602487339113,1.277053333654094,"# generated using pymatgen data_Ti2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07418091 _cell_length_b 3.07418091 _cell_length_c 6.25780880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoOs _chemical_formula_sum 'Ti2 Mo1 Os1' _cell_volume 59.13997434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75529347 1 Ti Ti1 1 0.00000000 0.00000000 0.24470643 1 Mo Mo2 1 0.50000000 0.50000000 0.49999995 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " TiNbTaW,agm001293942,0.9372318107597672,210.0712762442384,179.5028901584712,11.92505370810762,"# generated using pymatgen data_TaTiNbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54962346 _cell_length_b 4.54962346 _cell_length_c 4.54962346 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNbW _chemical_formula_sum 'Ta1 Ti1 Nb1 W1' _cell_volume 66.59036059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " HMgTi2Zr,agm001626027,0.4654499080966001,307.58608383229813,233.15168958945603,2.1433692358579,"# generated using pymatgen data_MgZrTi2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21354389 _cell_length_b 4.21354389 _cell_length_c 4.30079374 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrTi2H _chemical_formula_sum 'Mg1 Zr1 Ti2 H1' _cell_volume 76.35608604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.49999980 1 Ti Ti2 1 0.00000000 0.50000000 0.00000000 1 Ti Ti3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " SiSnZr6,subst76455,1.245739140977829,171.0744975385047,144.53556801387123,14.770033988192925,"# generated using pymatgen data_Zr6SiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47925447 _cell_length_b 5.47925447 _cell_length_c 5.47925447 _cell_angle_alpha 89.99682250 _cell_angle_beta 89.99682250 _cell_angle_gamma 89.99682250 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6SiSn _chemical_formula_sum 'Zr6 Si1 Sn1' _cell_volume 164.49943436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25461891 0.99991723 0.49997337 1 Zr Zr1 1 0.99991723 0.49997337 0.25461891 1 Zr Zr2 1 0.49997337 0.25461891 0.99991723 1 Zr Zr3 1 0.74538434 1.00009075 0.50004283 1 Zr Zr4 1 1.00009075 0.50004283 0.74538434 1 Zr Zr5 1 0.50004283 0.74538434 1.00009075 1 Si Si6 1 0.49996244 0.49996244 0.49996244 1 Sn Sn7 1 0.00000913 0.00000913 0.00000913 1 " Be2RhPd,agm002645387,0.1590664834727632,423.90663744403344,296.5966859169901,5.690874108259561e-09,"# generated using pymatgen data_Be2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91897466 _cell_length_b 3.91897466 _cell_length_c 3.91897466 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdRh _chemical_formula_sum 'Be2 Pd1 Rh1' _cell_volume 42.56007331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " TaOs3,agm003165475,0.809209845483645,176.6762765434725,165.1760593122579,8.25315333625053,"# generated using pymatgen data_TaOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78548930 _cell_length_b 4.78548930 _cell_length_c 4.78548930 _cell_angle_alpha 69.95870953 _cell_angle_beta 47.82876222 _cell_angle_gamma 47.82876222 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs3 _chemical_formula_sum 'Ta1 Os3' _cell_volume 59.02262915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.74999995 0.24999995 1 Os Os2 1 0.50000000 0.24999995 0.74999995 1 Os Os3 1 0.00000000 0.49999995 0.49999995 1 " Sc2GaRu,agm001121197,0.2603429252930224,252.2611890593665,209.56387693470776,0.0198617716170221,"# generated using pymatgen data_Sc2GaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25885370 _cell_length_b 3.25885370 _cell_length_c 6.42698417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GaRu _chemical_formula_sum 'Sc2 Ga1 Ru1' _cell_volume 68.25539085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76603614 1 Sc Sc1 1 0.00000000 0.00000000 0.23396366 1 Ga Ga2 1 0.50000000 0.50000000 0.49999990 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " SiTc2W,agm002739442,0.3956463058201734,250.63429553623104,219.94318977781876,0.8800708548030711,"# generated using pymatgen data_SiTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27902649 _cell_length_b 4.27902649 _cell_length_c 4.27902649 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTc2W _chemical_formula_sum 'Si1 Tc2 W1' _cell_volume 55.40129640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 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 " Mo2Sc4Tc6,subst176221,0.7245105643173411,216.0207900439918,186.47171831760784,7.312705902416611,"# generated using pymatgen data_Sc2Tc3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26430293 _cell_length_b 5.26430293 _cell_length_c 8.38119941 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Tc3Mo _chemical_formula_sum 'Sc4 Tc6 Mo2' _cell_volume 201.14931153 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.43765255 1 Sc Sc1 1 0.66666700 0.33333300 0.93765255 1 Sc Sc2 1 0.66666700 0.33333300 0.56234745 1 Sc Sc3 1 0.33333300 0.66666700 0.06234745 1 Tc Tc4 1 0.65546788 0.82773344 0.75000000 1 Tc Tc5 1 0.34453312 0.17226656 0.25000000 1 Tc Tc6 1 0.82773344 0.17226656 0.25000000 1 Tc Tc7 1 0.17226656 0.34453312 0.75000000 1 Tc Tc8 1 0.17226656 0.82773344 0.75000000 1 Tc Tc9 1 0.82773344 0.65546788 0.25000000 1 Mo Mo10 1 0.00000000 0.00000000 0.50000000 1 Mo Mo11 1 0.00000000 0.00000000 1.00000000 1 " LiSc2Co,agm002158943,0.3027531203692335,283.7189650674837,204.47635246786083,0.1091409181574252,"# generated using pymatgen data_LiSc2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48965661 _cell_length_b 4.48965661 _cell_length_c 4.48965661 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Co _chemical_formula_sum 'Li1 Sc2 Co1' _cell_volume 63.99180751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.25000000 0.75000000 -0.25000000 1 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 " CNAl2Ti4,agm003264961,0.2421379883140862,484.4022993163997,406.0961127937026,0.0131629961615447,"# generated using pymatgen data_Ti4Al2CN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00328280 _cell_length_b 3.00328175 _cell_length_c 13.57080486 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Al2CN _chemical_formula_sum 'Ti4 Al2 C1 N1' _cell_volume 106.00552311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41668108 1 Ti Ti1 1 0.33333351 0.66666701 0.58331883 1 Ti Ti2 1 0.33333351 0.66666701 0.91518046 1 Ti Ti3 1 0.66666672 0.33333345 0.08481947 1 Al Al4 1 0.66666672 0.33333345 0.74806065 1 Al Al5 1 0.33333351 0.66666701 0.25193926 1 C C6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.49999996 1 " CrHf2Zr,subst1669681,1.3462468876194411,158.9382476978068,129.61086751697096,14.656890304121331,"# generated using pymatgen data_Hf2ZrCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21471438 _cell_length_b 3.21471438 _cell_length_c 7.31032408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrCr _chemical_formula_sum 'Hf2 Zr1 Cr1' _cell_volume 75.54772945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.79191357 1 Hf Hf2 1 0.00000000 0.00000000 0.20808643 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 " AlCaY,agm003032495,0.2130492568975548,200.09580455469583,148.1490838295886,0.0004041119191382,"# generated using pymatgen data_CaYAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25744277 _cell_length_b 5.25744093 _cell_length_c 6.62674374 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYAl _chemical_formula_sum 'Ca2 Y2 Al2' _cell_volume 158.62795065 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.49999992 1 Y Y2 1 0.33333351 0.66666701 0.74999984 1 Y Y3 1 0.66666672 0.33333345 0.24999992 1 Al Al4 1 0.33333351 0.66666701 0.24999992 1 Al Al5 1 0.66666672 0.33333345 0.74999984 1 " Zr2NbTl,agm001233462,0.9450560685417432,158.7009659142789,131.04260171000774,8.849422542602975,"# generated using pymatgen data_Zr2NbTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58284819 _cell_length_b 4.58284819 _cell_length_c 3.88999029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbTl _chemical_formula_sum 'Zr2 Nb1 Tl1' _cell_volume 81.69951163 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999988 1 Tl Tl3 1 0.50000000 0.50000000 0.49999988 1 " CTi2Bi,agm003637722,0.5100208600446334,324.4651642309992,193.62022436286676,2.60984191410876,"# generated using pymatgen data_Ti2BiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06883054 _cell_length_b 7.06883060 _cell_length_c 7.06883054 _cell_angle_alpha 26.66958905 _cell_angle_beta 26.66963661 _cell_angle_gamma 26.66958905 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2BiC _chemical_formula_sum 'Ti2 Bi1 C1' _cell_volume 62.73799362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28335254 0.28335147 0.28335254 1 Ti Ti1 1 0.71664913 0.71664644 0.71664913 1 Bi Bi2 1 0.50000083 0.49999896 0.50000083 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " NiAsZr,agm002348567,0.602087053928598,191.7826781338508,164.87252095510593,3.922156210185184,"# generated using pymatgen data_ZrNiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29104177 _cell_length_b 7.29104177 _cell_length_c 7.29104177 _cell_angle_alpha 42.51092495 _cell_angle_beta 29.70662124 _cell_angle_gamma 29.70662124 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiAs _chemical_formula_sum 'Zr2 Ni2 As2' _cell_volume 94.94731487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74643213 0.74643213 1 Zr Zr1 1 0.50000000 0.49643213 -0.00356787 1 Ni Ni2 1 -0.50000000 0.91603051 0.41603051 1 Ni Ni3 1 0.00000000 0.16603048 0.16603048 1 As As4 1 0.00000000 0.32941244 0.32941244 1 As As5 1 0.50000000 0.07941241 -0.42058759 1 " ZrIn2Hf,agm001233823,0.3238856187886004,173.875058025878,148.04645783223,0.1452485567716379,"# generated using pymatgen data_HfZrIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37702102 _cell_length_b 4.37702102 _cell_length_c 4.39401261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrIn2 _chemical_formula_sum 'Hf1 Zr1 In2' _cell_volume 84.18186877 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.50000000 0.50000000 0.50000000 1 In In2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.00000000 0.00000000 1 " V6CoNi,agm003260724,0.5418525123224872,312.2897854369923,292.99587312924695,4.916454363242965,"# generated using pymatgen data_V6CoNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59883464 _cell_length_b 4.59883464 _cell_length_c 4.59883464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6CoNi _chemical_formula_sum 'V6 Co1 Ni1' _cell_volume 97.26204156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74859430 1 V V1 1 0.50000000 0.25140570 0.00000000 1 V V2 1 0.74859430 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.25140570 1 V V4 1 0.50000000 0.74859430 0.00000000 1 V V5 1 0.25140570 0.00000000 0.50000000 1 Co Co6 1 0.50000000 0.50000000 0.50000000 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 " MgRu2Sb,agm002700058,0.1693320736188518,236.7652215204032,216.17553722150643,1.9069839772015534e-07,"# generated using pymatgen data_MgSbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41090306 _cell_length_b 4.41090306 _cell_length_c 4.41090306 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSbRu2 _chemical_formula_sum 'Mg1 Sb1 Ru2' _cell_volume 60.68306955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 0.25000000 0.25000000 0.25000000 1 " AlNi3Ga2,agm003434271,0.3629381564351472,212.28742027228813,174.9024143571144,0.4066312961099486,"# generated using pymatgen data_AlGa2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05214537 _cell_length_b 4.05214395 _cell_length_c 4.98336484 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGa2Ni3 _chemical_formula_sum 'Al1 Ga2 Ni3' _cell_volume 70.86358951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.66666672 0.33333345 0.32722285 1 Ga Ga2 1 0.33333351 0.66666701 0.67277691 1 Ni Ni3 1 0.00000000 0.00000000 0.49999984 1 Ni Ni4 1 0.66666672 0.33333345 0.82868014 1 Ni Ni5 1 0.33333351 0.66666701 0.17131953 1 " Ti6PdPt,agm003762271,0.7188548622084447,238.8208529883003,200.62669305410537,7.728485940685154,"# generated using pymatgen data_Ti6PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98809898 _cell_length_b 4.98809898 _cell_length_c 4.98809898 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6PdPt _chemical_formula_sum 'Ti6 Pd1 Pt1' _cell_volume 124.10954632 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24849360 0.50000000 0.00000000 1 Ti Ti1 1 0.50000000 0.00000000 0.75150640 1 Ti Ti2 1 0.00000000 0.75150640 0.50000000 1 Ti Ti3 1 0.50000000 0.00000000 0.24849360 1 Ti Ti4 1 0.75150640 0.50000000 0.00000000 1 Ti Ti5 1 0.00000000 0.24849360 0.50000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " VZnPd2,agm001138961,0.4050093744415024,228.4508409185197,195.45457739398336,0.8942617729767196,"# generated using pymatgen data_VZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73094334 _cell_length_b 2.73094334 _cell_length_c 7.32416064 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnPd2 _chemical_formula_sum 'V1 Zn1 Pd2' _cell_volume 54.62396745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.75060188 1 Pd Pd3 1 0.00000000 0.00000000 0.24939823 1 " Ti2FeTa,agm001116246,0.5068901906053598,251.9280972255532,196.6683709202706,2.582710897046612,"# generated using pymatgen data_TaTi2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94382551 _cell_length_b 2.94382551 _cell_length_c 6.79713119 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Fe _chemical_formula_sum 'Ta1 Ti2 Fe1' _cell_volume 58.90467733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ti Ti1 1 0.00000000 0.00000000 0.78730360 1 Ti Ti2 1 0.00000000 0.00000000 0.21269640 1 Fe Fe3 1 0.50000000 0.50000000 0.00000000 1 " AlZn2,agm003161327,0.3800864658181938,245.3201678444365,188.3506351216682,0.5921033233572489,"# generated using pymatgen data_AlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80008193 _cell_length_b 2.80008095 _cell_length_c 6.53782450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn2 _chemical_formula_sum 'Al1 Zn2' _cell_volume 44.39204634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.66666672 0.33333345 0.66283971 1 Zn Zn2 1 0.33333351 0.66666701 0.33716011 1 " HNbRu2Os,agm001616639,0.7272426400057037,270.9826138633213,202.15382067601385,8.032621733324211,"# generated using pymatgen data_NbHOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87349461 _cell_length_b 3.87349461 _cell_length_c 3.97568515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbHOsRu2 _chemical_formula_sum 'Nb1 H1 Os1 Ru2' _cell_volume 59.65102301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 0.50000000 0.50000000 0.50000010 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " C4Nb3Hf,agm003562789,0.7135737746228138,468.5499416305398,309.2493167170961,11.762195467421346,"# generated using pymatgen data_HfNb3C4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48661785 _cell_length_b 4.48661785 _cell_length_c 4.48661785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb3C4 _chemical_formula_sum 'Hf1 Nb3 C4' _cell_volume 90.31444949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Nb Nb2 1 0.50000000 0.00000000 0.50000000 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 C C4 1 0.50000000 0.00000000 0.00000000 1 C C5 1 0.00000000 0.50000000 0.00000000 1 C C6 1 0.00000000 0.00000000 0.50000000 1 C C7 1 0.50000000 0.50000000 0.50000000 1 " WPt3,agm003165611,0.3625851931280617,184.21083200393485,170.71378403148856,0.3938239049134966,"# generated using pymatgen data_Pt3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84522183 _cell_length_b 4.84522183 _cell_length_c 4.84522183 _cell_angle_alpha 68.78610912 _cell_angle_beta 47.08400862 _cell_angle_gamma 47.08400862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt3W _chemical_formula_sum 'Pt3 W1' _cell_volume 59.89810735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999990 0.24999990 1 Pt Pt1 1 0.50000000 0.24999990 -0.25000010 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.49999981 0.49999981 1 " GaRh2Ta,agm001136569,0.4572903444681579,171.8306540109598,143.27384001245795,1.2144115685687138,"# generated using pymatgen data_TaGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87615115 _cell_length_b 2.87615115 _cell_length_c 6.94248817 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaRh2 _chemical_formula_sum 'Ta1 Ga1 Rh2' _cell_volume 57.42996624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Ga Ga1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77116316 1 Rh Rh3 1 0.00000000 0.00000000 0.22883671 1 " Nb2MoIr,agm002166651,1.1743926987446989,172.57408047972817,131.37339331093366,12.496310509565827,"# generated using pymatgen data_Nb2MoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49062836 _cell_length_b 4.49062836 _cell_length_c 4.49062836 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoIr _chemical_formula_sum 'Nb2 Mo1 Ir1' _cell_volume 64.03336837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.50000000 0.50000000 0.50000000 1 " Co4Mo2Tc4,subst498549,0.8017864666567575,245.07333403123036,213.46110969932172,10.500433673209605,"# generated using pymatgen data_Co2Tc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01337480 _cell_length_b 7.01337480 _cell_length_c 2.60171215 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2Tc2Mo _chemical_formula_sum 'Co4 Tc4 Mo2' _cell_volume 127.97152419 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 Co Co2 1 0.38058603 0.88058603 0.00000000 1 Co Co3 1 0.88058603 0.61941397 0.00000000 1 Co Co4 1 0.61941397 0.11941397 0.00000000 1 Co Co5 1 0.11941397 0.38058603 0.00000000 1 Tc Tc6 1 0.17526456 0.67526456 0.50000000 1 Tc Tc7 1 0.67526456 0.82473544 0.50000000 1 Tc Tc8 1 0.82473544 0.32473544 0.50000000 1 Tc Tc9 1 0.32473544 0.17526456 0.50000000 1 " NTi3Hg,agm002537985,0.3452415165292637,313.4600795862145,215.58879696441645,0.3514283630406947,"# generated using pymatgen data_Ti3HgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12817808 _cell_length_b 4.12817808 _cell_length_c 4.12817808 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3HgN _chemical_formula_sum 'Ti3 Hg1 N1' _cell_volume 70.35180913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " CScNi2Ru,agm001618827,0.6859957134816969,254.16803163801072,150.02285560889575,5.17405923362049,"# generated using pymatgen data_ScNi2RuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84169636 _cell_length_b 3.84169636 _cell_length_c 4.00504528 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNi2RuC _chemical_formula_sum 'Sc1 Ni2 Ru1 C1' _cell_volume 59.10898502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000010 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Nb8Zr4,subst2158496,0.7617510232408938,188.403834478846,164.2419198778136,7.229346953211658,"# generated using pymatgen data_ZrNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52577491 _cell_length_b 5.52577491 _cell_length_c 8.83437113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2 _chemical_formula_sum 'Zr4 Nb8' _cell_volume 233.61065734 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.06363800 1 Zr Zr1 1 0.66666700 0.33333300 0.56363800 1 Zr Zr2 1 0.66666700 0.33333300 0.93636200 1 Zr Zr3 1 0.33333300 0.66666700 0.43636200 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.00000000 0.00000000 0.50000000 1 Nb Nb6 1 0.82872564 0.65745028 0.25000000 1 Nb Nb7 1 0.17127436 0.34254972 0.75000000 1 Nb Nb8 1 0.34254872 0.17127336 0.25000000 1 Nb Nb9 1 0.82872564 0.17127336 0.25000000 1 Nb Nb10 1 0.17127436 0.82872664 0.75000000 1 Nb Nb11 1 0.65745128 0.82872664 0.75000000 1 " LiMoRu2,agm002158170,0.5046315645645278,246.37921478861048,218.0029245631855,2.807496883928968,"# generated using pymatgen data_LiMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21391048 _cell_length_b 4.21391048 _cell_length_c 4.21391048 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoRu2 _chemical_formula_sum 'Li1 Mo1 Ru2' _cell_volume 52.91038449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " MgSc6Zr,agm003774846,0.479008192453687,206.1647957374072,182.7218413880162,1.9002352958115625,"# generated using pymatgen data_MgZrSc6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53447346 _cell_length_b 4.53447346 _cell_length_c 9.03005474 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrSc6 _chemical_formula_sum 'Mg1 Zr1 Sc6' _cell_volume 185.67101507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.50000005 1 Sc Sc2 1 0.50000000 0.50000000 0.00000000 1 Sc Sc3 1 0.50000000 0.50000000 0.50000005 1 Sc Sc4 1 0.50000000 0.00000000 0.25784924 1 Sc Sc5 1 0.50000000 0.00000000 0.74215086 1 Sc Sc6 1 0.00000000 0.50000000 0.25784924 1 Sc Sc7 1 0.00000000 0.50000000 0.74215086 1 " CTi2Zn,agm003614522,0.3001118903274621,405.5669564712025,243.6902216132686,0.1194560708325161,"# generated using pymatgen data_Ti2ZnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91845284 _cell_length_b 6.91845373 _cell_length_c 6.91845284 _cell_angle_alpha 25.25902626 _cell_angle_beta 25.25902694 _cell_angle_gamma 25.25902626 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnC _chemical_formula_sum 'Ti2 Zn1 C1' _cell_volume 53.06378990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27629562 0.27629452 0.27629562 1 Ti Ti1 1 0.72370526 0.72370239 0.72370526 1 Zn Zn2 1 0.50000042 0.49999844 0.50000042 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " AlSc2Ga,agm001136489,0.235888429113044,240.73363943230703,183.9069237290702,0.0038482009117692,"# generated using pymatgen data_Sc2AlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33682373 _cell_length_b 3.33682373 _cell_length_c 6.62277758 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlGa _chemical_formula_sum 'Sc2 Al1 Ga1' _cell_volume 73.74060552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75551320 1 Sc Sc1 1 0.00000000 0.00000000 0.24448690 1 Al Al2 1 0.50000000 0.50000000 0.50000005 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " SiTiTc2,agm001225139,0.5988099195383185,267.5649379905918,231.75160599650675,5.4206803638180725,"# generated using pymatgen data_TiSiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18597905 _cell_length_b 4.18597905 _cell_length_c 3.08471912 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSiTc2 _chemical_formula_sum 'Ti1 Si1 Tc2' _cell_volume 54.05174581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999973 1 Si Si1 1 0.50000000 0.50000000 0.49999973 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " SiScZn2,agm003184510,0.2716305117250848,272.9546802370354,224.4876000976781,0.0367483436149107,"# generated using pymatgen data_ScZn2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87089106 _cell_length_b 3.87089106 _cell_length_c 4.09440018 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn2Si _chemical_formula_sum 'Sc1 Zn2 Si1' _cell_volume 61.34966367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.50000000 0.00000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Si Si3 1 0.00000000 0.00000000 0.50000000 1 " ScZn2Zr,agm002184944,0.313125110049668,207.15830470556804,168.1088136929011,0.1228570866260495,"# generated using pymatgen data_ZrScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65845735 _cell_length_b 4.65845735 _cell_length_c 4.65845735 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScZn2 _chemical_formula_sum 'Zr1 Sc1 Zn2' _cell_volume 71.48441613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn3 1 -0.75000000 2.25000000 -0.75000000 1 " Ti4Zn,agm003297167,0.7288246085442512,256.1895027071675,223.903237537603,8.901297489593425,"# generated using pymatgen data_Ti4Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.96007602 _cell_length_b 9.96007602 _cell_length_c 9.96007602 _cell_angle_alpha 23.45722664 _cell_angle_beta 16.52841783 _cell_angle_gamma 16.52841783 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Zn _chemical_formula_sum 'Ti4 Zn1' _cell_volume 79.95174730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59556299 0.59556299 1 Ti Ti1 1 0.00000000 0.19807521 0.19807521 1 Ti Ti2 1 0.00000000 0.80192491 0.80192491 1 Ti Ti3 1 0.00000000 0.40443709 0.40443709 1 Zn Zn4 1 0.00000000 0.00000000 0.00000000 1 " V3Tc,agm001416242,0.3982307793025036,324.3841541997514,282.9287250640977,1.1757595288472125,"# generated using pymatgen data_V3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19659583 _cell_length_b 4.19659583 _cell_length_c 4.19659583 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Tc _chemical_formula_sum 'V3 Tc1' _cell_volume 52.26084591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 V V2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " AlSi2Fe3,agm003436164,0.1557738561384566,382.5429497076493,347.475895901075,1.3913143022798164e-09,"# generated using pymatgen data_AlFe3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76084027 _cell_length_b 2.76084027 _cell_length_c 8.30501336 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlFe3Si2 _chemical_formula_sum 'Al1 Fe3 Si2' _cell_volume 63.30279648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999997 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 0.00000000 0.00000000 0.68040252 1 Fe Fe3 1 0.00000000 0.00000000 0.31959741 1 Si Si4 1 0.50000000 0.50000000 0.83320124 1 Si Si5 1 0.50000000 0.50000000 0.16679870 1 " MoTa6,subst419356,0.6998140186560811,184.9329263514525,165.31448537504176,5.949544590006834,"# generated using pymatgen data_Ta6Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06321633 _cell_length_b 7.06321633 _cell_length_c 7.06321633 _cell_angle_alpha 38.14723071 _cell_angle_beta 38.14723071 _cell_angle_gamma 38.14723071 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta6Mo _chemical_formula_sum 'Ta6 Mo1' _cell_volume 120.71551692 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.28719207 0.28719207 0.28719207 1 Ta Ta2 1 0.56991400 0.56991400 0.56991400 1 Ta Ta3 1 0.85918242 0.85918242 0.85918242 1 Ta Ta4 1 0.14081758 0.14081758 0.14081758 1 Ta Ta5 1 0.43008600 0.43008600 0.43008600 1 Ta Ta6 1 0.71280793 0.71280793 0.71280793 1 " TcRe3,agm003190849,0.7538944503737552,213.9653600862763,196.7552906776946,8.440715022514768,"# generated using pymatgen data_Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74288105 _cell_length_b 2.74288009 _cell_length_c 8.84534704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Tc _chemical_formula_sum 'Re3 Tc1' _cell_volume 57.63141113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74855382 1 Re Re1 1 0.00000000 0.00000000 0.25144603 1 Re Re2 1 0.33333351 0.66666701 0.00000000 1 Tc Tc3 1 0.33333351 0.66666701 0.49999994 1 " Sc2YLu,agm001224407,0.5857976944178331,161.9892557228814,134.12315789587052,2.9320399351546547,"# generated using pymatgen data_YLuSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74629304 _cell_length_b 4.74629304 _cell_length_c 4.65187029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLuSc2 _chemical_formula_sum 'Y1 Lu1 Sc2' _cell_volume 104.79406657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Lu Lu1 1 0.00000000 0.00000000 0.49999980 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.50000000 0.00000000 1 " ScZr2,agm003198756,0.5738169568270497,194.16725655205173,169.80723189900317,3.468950389841364,"# generated using pymatgen data_Zr2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93999042 _cell_length_b 4.93998869 _cell_length_c 6.32021387 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Sc _chemical_formula_sum 'Zr4 Sc2' _cell_volume 133.57168888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Zr Zr2 1 0.33333351 0.66666701 0.74999992 1 Zr Zr3 1 0.66666672 0.33333345 0.25000000 1 Sc Sc4 1 0.33333351 0.66666701 0.25000000 1 Sc Sc5 1 0.66666672 0.33333345 0.74999992 1 " C2ScW,agm003636380,0.7489596970479098,516.8918079193561,294.897680599434,12.597873952346095,"# generated using pymatgen data_ScWC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52348942 _cell_length_b 5.52349070 _cell_length_c 5.52348942 _cell_angle_alpha 32.60626044 _cell_angle_beta 32.60624213 _cell_angle_gamma 32.60626044 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScWC2 _chemical_formula_sum 'Sc1 W1 C2' _cell_volume 43.51805873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000041 0.49999887 0.50000041 1 W W1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.25570179 0.25570100 0.25570179 1 C C3 1 0.74429906 0.74429677 0.74429906 1 " NZrHf,agm001274801,0.6041850309021846,324.869755095866,201.2925646214197,4.8625216189750216,"# generated using pymatgen data_HfZrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23188577 _cell_length_b 3.23188464 _cell_length_c 5.17340559 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrN _chemical_formula_sum 'Hf1 Zr1 N1' _cell_volume 46.79710231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24090511 1 Zr Zr1 1 0.66666672 0.33333345 0.75488078 1 N N2 1 0.00000000 0.00000000 0.00421380 1 " H2Zr2Pd,agm002925973,0.6645736860738608,498.0402185779493,173.09255928287155,5.488920435886977,"# generated using pymatgen data_Zr2H2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66707199 _cell_length_b 6.66707199 _cell_length_c 6.66707199 _cell_angle_alpha 39.14733973 _cell_angle_beta 27.40658007 _cell_angle_gamma 27.40658007 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2H2Pd _chemical_formula_sum 'Zr2 H2 Pd1' _cell_volume 62.67894957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64317403 0.64317403 1 Zr Zr1 1 0.00000000 0.35682584 0.35682584 1 H H2 1 0.50000000 0.74999990 0.24999990 1 H H3 1 0.50000000 0.24999990 0.74999990 1 Pd Pd4 1 0.00000000 0.00000000 0.00000000 1 " ScRh2Hg,agm003192315,0.296568214533849,187.7186401887369,165.46808420613218,0.0719509902805498,"# generated using pymatgen data_ScHgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14500486 _cell_length_b 4.14500486 _cell_length_c 3.70195358 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScHgRh2 _chemical_formula_sum 'Sc1 Hg1 Rh2' _cell_volume 63.60350596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Hg Hg1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " Rh3W,agm001830080,0.3985780029611522,245.3309933114887,230.12551977225377,0.9602301401705552,"# generated using pymatgen data_Rh3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81882373 _cell_length_b 3.81882373 _cell_length_c 3.81882373 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh3W _chemical_formula_sum 'Rh3 W1' _cell_volume 55.69148999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Rh Rh1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " O3Ti3,subst49917,1.1033094479791128,311.1935312258356,231.62271572451888,20.163099687105326,"# generated using pymatgen data_TiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03273120 _cell_length_b 4.03273120 _cell_length_c 4.03273120 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiO _chemical_formula_sum 'Ti3 O3' _cell_volume 65.58398861 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.50000000 0.50000000 1 Ti Ti1 1 0.50000000 0.00000000 0.50000000 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 O O3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.00000000 1 O O5 1 0.50000000 0.00000000 0.00000000 1 " BTc2,agm003295925,0.7750119717750654,323.11367917711965,249.82768373935576,11.473192939181688,"# generated using pymatgen data_Tc2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45294665 _cell_length_b 4.45294665 _cell_length_c 4.45294665 _cell_angle_alpha 118.80885930 _cell_angle_beta 74.98597869 _cell_angle_gamma 74.98597869 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2B _chemical_formula_sum 'Tc4 B2' _cell_volume 66.59698031 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17033100 0.66483498 0.16483498 1 Tc Tc1 1 -0.17033100 0.33516550 -0.16483450 1 Tc Tc2 1 0.50000000 0.16483450 -0.66483450 1 Tc Tc3 1 -0.50000000 0.83516598 0.66483498 1 B B4 1 0.00000000 0.75000072 0.75000072 1 B B5 1 0.00000000 0.25000024 0.25000024 1 " CZr2In,agm003616314,0.2015208363554125,371.30243436281006,241.93000075603635,0.0001626518014538,"# generated using pymatgen data_Zr2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67796982 _cell_length_b 7.67797039 _cell_length_c 7.67796982 _cell_angle_alpha 25.06169747 _cell_angle_beta 25.06166810 _cell_angle_gamma 25.06169747 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InC _chemical_formula_sum 'Zr2 In1 C1' _cell_volume 71.45523036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27795840 0.27795840 0.27795840 1 Zr Zr1 1 0.72204149 0.72204149 0.72204149 1 In In2 1 0.49999997 0.49999997 0.49999997 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " AlCuZrPd,agm002367150,0.539527512160658,149.49168552948322,98.52320863534204,1.6370184618730184,"# generated using pymatgen data_ZrAlCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44683714 _cell_length_b 4.44683714 _cell_length_c 4.44683714 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlCuPd _chemical_formula_sum 'Zr1 Al1 Cu1 Pd1' _cell_volume 62.17827597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.75000000 0.75000000 0.75000000 1 Pd Pd3 1 0.25000000 0.25000000 0.25000000 1 " ZrHf2,agm001851062,1.1834163024172712,137.39260183599032,119.39165427864312,11.362828949668428,"# generated using pymatgen data_Hf2Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02393282 _cell_length_b 7.02393282 _cell_length_c 7.02393282 _cell_angle_alpha 36.73918324 _cell_angle_beta 25.75195995 _cell_angle_gamma 25.75195995 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Zr _chemical_formula_sum 'Hf2 Zr1' _cell_volume 65.32494604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66927993 0.66927993 1 Hf Hf1 1 0.00000000 0.33072002 0.33072002 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 " SiFeLa,agm002355711,0.3635108696590471,251.02014253074523,175.01718447485607,0.4116833973410613,"# generated using pymatgen data_LaFeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04436964 _cell_length_b 4.04436964 _cell_length_c 7.01602281 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaFeSi _chemical_formula_sum 'La2 Fe2 Si2' _cell_volume 114.76056426 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.81262639 1 La La1 1 0.50000000 0.00000000 0.18737349 1 Fe Fe2 1 0.50000000 0.50000000 0.49999994 1 Fe Fe3 1 0.00000000 0.00000000 0.49999994 1 Si Si4 1 0.00000000 0.50000000 0.34309125 1 Si Si5 1 0.50000000 0.00000000 0.65690870 1 " Tc3Rh,agm003165486,0.6641348608034505,253.47418574981523,240.29951124362367,7.539431582005091,"# generated using pymatgen data_Tc3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70917722 _cell_length_b 2.70917628 _cell_length_c 8.71566154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Rh _chemical_formula_sum 'Tc3 Rh1' _cell_volume 55.39947093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74927804 1 Tc Tc2 1 0.66666672 0.33333345 0.25072199 1 Rh Rh3 1 0.00000000 0.00000000 0.50000003 1 " AlScCu2,agm002250457,0.2705879059567815,267.9499670129326,226.121604975854,0.0353006574608504,"# generated using pymatgen data_ScAlCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15577044 _cell_length_b 4.15576898 _cell_length_c 7.89605526 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlCu2 _chemical_formula_sum 'Sc2 Al2 Cu4' _cell_volume 118.09831646 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Sc Sc1 1 0.66666672 0.33333345 0.74999995 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.49999995 1 Cu Cu4 1 0.33333351 0.66666701 0.91331879 1 Cu Cu5 1 0.66666672 0.33333345 0.08668115 1 Cu Cu6 1 0.66666672 0.33333345 0.41331885 1 Cu Cu7 1 0.33333351 0.66666701 0.58668110 1 " Sc2SnOs,agm001127716,0.2763862230483721,208.7840548938564,141.05208916146034,0.0284612035723228,"# generated using pymatgen data_Sc2SnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20232646 _cell_length_b 3.20232646 _cell_length_c 7.50840839 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnOs _chemical_formula_sum 'Sc2 Sn1 Os1' _cell_volume 76.99793780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79449876 1 Sc Sc1 1 0.00000000 0.00000000 0.20550115 1 Sn Sn2 1 0.50000000 0.50000000 0.49999996 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " H2ZnY2,agm002925383,0.2847813901404813,551.6732417117686,229.618603712381,0.0651724188150817,"# generated using pymatgen data_Y2ZnH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50489642 _cell_length_b 6.50489642 _cell_length_c 6.50489642 _cell_angle_alpha 46.25348223 _cell_angle_beta 32.24927477 _cell_angle_gamma 32.24927477 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ZnH2 _chemical_formula_sum 'Y2 Zn1 H2' _cell_volume 78.09743904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64560963 0.64560963 1 Y Y1 1 0.00000000 0.35439061 0.35439061 1 Zn Zn2 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 " Ti3Zn2W,agm003435800,0.4149313249892798,248.50579419643717,199.28706474588444,1.0421246366407575,"# generated using pymatgen data_Ti3Zn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17434304 _cell_length_b 3.17434304 _cell_length_c 9.09775286 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Zn2W _chemical_formula_sum 'Ti3 Zn2 W1' _cell_volume 91.67308579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66153498 1 Ti Ti2 1 0.00000000 0.00000000 0.33846502 1 Zn Zn3 1 0.50000000 0.50000000 0.83247122 1 Zn Zn4 1 0.50000000 0.50000000 0.16752881 1 W W5 1 0.50000000 0.50000000 0.50000000 1 " Be4VRe,agm001171381,0.1943500683128633,535.448383144283,394.0278135591476,9.205687531980535e-05,"# generated using pymatgen data_Be4VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31456993 _cell_length_b 4.31456993 _cell_length_c 4.31456993 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4VRe _chemical_formula_sum 'Be4 V1 Re1' _cell_volume 56.79335687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87660640 1.62553560 -0.37446460 1 Be Be1 1 -0.37446460 1.12339380 -0.37446460 1 Be Be2 1 -0.37446460 1.62553560 -0.87660640 1 Be Be3 1 -0.37446460 1.62553560 -0.37446460 1 V V4 1 -0.75000000 2.25000000 -0.75000000 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " VCrW,agm001839698,0.2055722526971456,342.94952790580953,304.6607402987084,0.0003475699281359,"# generated using pymatgen data_VCrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94560706 _cell_length_b 4.94560706 _cell_length_c 4.94560706 _cell_angle_alpha 50.40192145 _cell_angle_beta 35.04522261 _cell_angle_gamma 35.04522261 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrW _chemical_formula_sum 'V1 Cr1 W1' _cell_volume 39.68724834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62274311 0.62274311 1 Cr Cr1 1 0.00000000 0.28077136 0.28077136 1 W W2 1 0.00000000 0.94648456 0.94648456 1 " AlV2Mo,agm001150827,0.4518173218325209,287.80361246071215,252.6487460088731,2.02376026386604,"# generated using pymatgen data_AlV2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11430101 _cell_length_b 3.11430101 _cell_length_c 5.82033272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2Mo _chemical_formula_sum 'Al1 V2 Mo1' _cell_volume 56.45065484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000011 1 V V1 1 0.00000000 0.00000000 0.76317154 1 V V2 1 0.00000000 0.00000000 0.23682862 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " YNbRu2,agm001120870,0.2795080866085607,226.43267037045976,207.96733417154485,0.0477594506614359,"# generated using pymatgen data_YNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20436961 _cell_length_b 3.20436961 _cell_length_c 6.69479010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNbRu2 _chemical_formula_sum 'Y1 Nb1 Ru2' _cell_volume 68.74200173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.77894206 1 Ru Ru3 1 0.00000000 0.00000000 0.22105780 1 " Ti2RhRe,agm001228386,0.2081099088705691,285.5530893506307,255.0839388771744,0.0003967928154581,"# generated using pymatgen data_Ti2ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33112865 _cell_length_b 4.33112865 _cell_length_c 3.09452645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReRh _chemical_formula_sum 'Ti2 Re1 Rh1' _cell_volume 58.04921724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000014 1 Rh Rh3 1 0.00000000 0.00000000 0.50000014 1 " ZrHf3,agm001190886,1.0377034737098527,142.1633244536405,126.37720281082896,9.90920863718106,"# generated using pymatgen data_Hf3Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42914920 _cell_length_b 4.42914920 _cell_length_c 4.42914920 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Zr _chemical_formula_sum 'Hf3 Zr1' _cell_volume 86.88822623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " Li2GaSn,agm001210972,0.6211664350753554,203.42340586541684,145.09862363728428,3.8027773734396297,"# generated using pymatgen data_Li2GaSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09434725 _cell_length_b 4.09434725 _cell_length_c 4.22525991 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GaSn _chemical_formula_sum 'Li2 Ga1 Sn1' _cell_volume 70.83090254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga2 1 0.50000000 0.50000000 0.50000019 1 Sn Sn3 1 0.00000000 0.00000000 0.50000019 1 " Mo2WRe,agm003185890,0.8019657343084066,228.2244092741272,207.1523661742954,10.17462724636802,"# generated using pymatgen data_ReMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42169945 _cell_length_b 4.42169945 _cell_length_c 3.12197627 _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 61.03908797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Mo Mo1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.49999972 1 " Sc2YLa,agm003182029,0.7082915670954945,142.18407734919182,116.26467659345498,4.323686654103368,"# generated using pymatgen data_LaYSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53053381 _cell_length_b 3.53053381 _cell_length_c 8.93531503 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYSc2 _chemical_formula_sum 'La1 Y1 Sc2' _cell_volume 111.37574393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.49999996 1 Y Y1 1 0.50000000 0.50000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.75232920 1 Sc Sc3 1 0.00000000 0.00000000 0.24767076 1 " ScRh2Pt,agm002354600,0.3427858105540894,222.13682032044875,205.7939941973025,0.3173323679100812,"# generated using pymatgen data_ScPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91770049 _cell_length_b 3.91770049 _cell_length_c 3.85611816 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPtRh2 _chemical_formula_sum 'Sc1 Pt1 Rh2' _cell_volume 59.18515571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000020 1 Rh Rh3 1 0.50000000 0.00000000 0.50000020 1 " ZrNbTcRe,agm001397909,0.3099439757346929,252.2404267453681,235.658737143614,0.1567545972402246,"# generated using pymatgen data_ZrNbReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53341340 _cell_length_b 4.53341340 _cell_length_c 4.53341340 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbReTc _chemical_formula_sum 'Zr1 Nb1 Re1 Tc1' _cell_volume 65.88112016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " Hf4Re6Tc2,subst193720,0.8506167726419421,192.61555141711077,171.28498037345585,9.488885405017188,"# generated using pymatgen data_Hf2Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20025679 _cell_length_b 5.20025679 _cell_length_c 8.61049281 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Re3Tc _chemical_formula_sum 'Hf4 Re6 Tc2' _cell_volume 201.65464032 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43681957 1 Hf Hf1 1 0.66666700 0.33333300 0.93682057 1 Hf Hf2 1 0.66666700 0.33333300 0.56317943 1 Hf Hf3 1 0.33333300 0.66666700 0.06317943 1 Re Re4 1 0.65777203 0.82888651 0.75000000 1 Re Re5 1 0.34222797 0.17111449 0.25000000 1 Re Re6 1 0.82888551 0.17111349 0.25000000 1 Re Re7 1 0.17111448 0.34222697 0.75000000 1 Re Re8 1 0.17111348 0.82888651 0.75000000 1 Re Re9 1 0.82888551 0.65777303 0.25000000 1 Tc Tc10 1 0.00000000 0.00000000 0.50000000 1 Tc Tc11 1 0.00000000 0.00000000 0.00000000 1 " MoTiV2,subst1309791,1.2499462124519425,235.0600962220011,203.7745087368768,20.86244250260121,"# generated using pymatgen data_TiV2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31989690 _cell_length_b 4.31989690 _cell_length_c 4.31989690 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Mo _chemical_formula_sum 'Ti1 V2 Mo1' _cell_volume 57.00397582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.50000000 1 V V2 1 0.25000000 0.25000000 0.25000000 1 V V3 1 0.75000000 0.75000000 0.75000000 1 " Zn3Rh,agm002193238,0.4867293222481171,172.7219044731862,147.69742467338455,1.6441158599370571,"# generated using pymatgen data_Zn3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75606278 _cell_length_b 3.75606278 _cell_length_c 3.75606278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Rh _chemical_formula_sum 'Zn3 Rh1' _cell_volume 52.99056238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.50000000 0.50000000 1 Zn Zn1 1 0.50000000 0.00000000 0.50000000 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Sc2ZnTl,agm002184116,0.2289469347172464,193.04929272006424,137.47531902007609,0.0016785490317517,"# generated using pymatgen data_Sc2TlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85601757 _cell_length_b 4.85601757 _cell_length_c 4.85601757 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlZn _chemical_formula_sum 'Sc2 Tl1 Zn1' _cell_volume 80.97030036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 " Mo3Tc,agm003165327,0.971099146927886,223.9421942326428,207.6957144694452,14.581783389025896,"# generated using pymatgen data_TcMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10701053 _cell_length_b 3.10701053 _cell_length_c 6.23915057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo3 _chemical_formula_sum 'Tc1 Mo3' _cell_volume 60.22973011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.75241897 1 Mo Mo2 1 0.00000000 0.00000000 0.24758098 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " O6K2ZrOs,agm004924107,0.1271909986080429,622.0694997985963,486.3060601729271,1.7257804734843812e-24,"# generated using pymatgen data_K2ZrOsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64053602 _cell_length_b 5.64053602 _cell_length_c 5.64053602 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZrOsO6 _chemical_formula_sum 'K2 Zr1 Os1 O6' _cell_volume 126.89547450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.25000000 0.25000000 1 K K1 1 0.75000000 0.75000000 0.75000000 1 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.23869860 0.23869860 0.76130140 1 O O5 1 0.23869860 0.76130140 0.76130140 1 O O6 1 0.76130140 0.76130140 0.23869860 1 O O7 1 0.23869860 0.76130140 0.23869860 1 O O8 1 0.76130140 0.23869860 0.23869860 1 O O9 1 0.76130140 0.23869860 0.76130140 1 " NbW,agm002225822,0.2902935153819533,249.36014930705184,216.8136597968773,0.0755942750283249,"# generated using pymatgen data_NbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20684034 _cell_length_b 3.20684034 _cell_length_c 3.20684034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbW _chemical_formula_sum 'Nb1 W1' _cell_volume 32.97858480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 W W1 1 0.00000000 0.00000000 0.00000000 1 " Be4MoW,agm003202117,0.2520677455451854,503.6710062938363,368.6746454667969,0.02219006127661,"# generated using pymatgen data_Be4MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43102784 _cell_length_b 4.43102784 _cell_length_c 4.43102784 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4MoW _chemical_formula_sum 'Be4 Mo1 W1' _cell_volume 61.51746591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62520150 1.37479850 -0.12439550 1 Be Be1 1 -0.62520150 1.87560450 -0.62520150 1 Be Be2 1 -0.12439550 1.37479850 -0.62520150 1 Be Be3 1 -0.62520150 1.37479850 -0.62520150 1 Mo Mo4 1 -0.25000000 0.75000000 -0.25000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " ZnZr7,subst221900,1.9028888846961796,130.52833177582195,104.49895166303546,17.15937723479527,"# generated using pymatgen data_Zr7Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21924185 _cell_length_b 6.21924185 _cell_length_c 6.21924185 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr7Zn _chemical_formula_sum 'Zr7 Zn1' _cell_volume 170.09726834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.50000000 1 Zr Zr3 1 0.50000000 0.50000000 0.00000000 1 Zr Zr4 1 0.50000000 0.00000000 0.50000000 1 Zr Zr5 1 0.50000000 0.00000000 0.00000000 1 Zr Zr6 1 0.00000000 0.00000000 0.50000000 1 Zr Zr7 1 0.50000000 0.50000000 0.50000000 1 " HRu3W,agm001106138,0.361649040732074,372.6753373294644,264.62078315672755,0.6010072180834583,"# generated using pymatgen data_HRu3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86115843 _cell_length_b 3.86115843 _cell_length_c 3.86115843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HRu3W _chemical_formula_sum 'H1 Ru3 W1' _cell_volume 57.56425217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 W W4 1 0.50000000 0.50000000 0.50000000 1 " ZnZr2Rh,agm003184415,1.0568501213893151,127.28288569524568,94.85389918913914,7.734783521147764,"# generated using pymatgen data_Zr2ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31365106 _cell_length_b 3.31365106 _cell_length_c 6.39567128 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnRh _chemical_formula_sum 'Zr2 Zn1 Rh1' _cell_volume 70.22628268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25474007 1 Zr Zr1 1 0.00000000 0.00000000 0.74525977 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999990 1 " NV2Rh,agm003638142,0.417714776443889,396.8689839749702,291.8824854172504,1.5830499418359556,"# generated using pymatgen data_V2RhN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57917386 _cell_length_b 6.57917505 _cell_length_c 6.57917386 _cell_angle_alpha 24.82862373 _cell_angle_beta 24.82860317 _cell_angle_gamma 24.82862373 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RhN _chemical_formula_sum 'V2 Rh1 N1' _cell_volume 44.16587271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27659950 0.27659839 0.27659950 1 V V1 1 0.72340222 0.72339931 0.72340222 1 Rh Rh2 1 0.50000088 0.49999886 0.50000088 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " RuRh2,agm003161446,0.3968394048438353,279.17603829669423,269.72364360730364,1.0968865764252052,"# generated using pymatgen data_RuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66430617 _cell_length_b 2.66430524 _cell_length_c 6.56754668 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh2 _chemical_formula_sum 'Ru1 Rh2' _cell_volume 40.37400748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Rh Rh1 1 0.33333351 0.66666701 0.67139653 1 Rh Rh2 1 0.66666672 0.33333345 0.32860339 1 " Ru3Tc3W3,subst2308710,0.9272000194274944,202.3081805210309,176.90721141982968,11.516371638895343,"# generated using pymatgen data_TcRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74509125 _cell_length_b 4.74509125 _cell_length_c 6.65215310 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRuW _chemical_formula_sum 'Tc3 Ru3 W3' _cell_volume 129.71255214 _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 W W0 1 0.91155181 0.45577640 0.50000000 1 W W1 1 0.54422360 0.08844819 0.83333300 1 W W2 1 0.54422360 0.45577640 0.16666700 1 Tc Tc3 1 0.56928082 0.78463991 0.50000000 1 Tc Tc4 1 0.21536009 0.43071918 0.83333300 1 Tc Tc5 1 0.21536009 0.78463991 0.16666700 1 Ru Ru6 1 0.22676938 0.11338419 0.50000000 1 Ru Ru7 1 0.88661581 0.77323062 0.83333300 1 Ru Ru8 1 0.88661581 0.11338419 0.16666700 1 " Zr3In,agm002194257,0.5309258700658196,184.055922568726,165.96940846505535,2.590688728937242,"# generated using pymatgen data_Zr3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57615827 _cell_length_b 5.57615827 _cell_length_c 5.57615827 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3In _chemical_formula_sum 'Zr6 In2' _cell_volume 173.38250566 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Zr Zr1 1 0.50000000 0.75000000 0.00000000 1 Zr Zr2 1 0.25000000 0.00000000 0.50000000 1 Zr Zr3 1 0.75000000 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.25000000 1 Zr Zr5 1 0.00000000 0.50000000 0.75000000 1 In In6 1 0.50000000 0.50000000 0.50000000 1 In In7 1 0.00000000 0.00000000 0.00000000 1 " Al4ScNb,agm001170360,0.1123364855321539,324.3288457785037,277.9000936979268,6.858442572538463e-92,"# generated using pymatgen data_ScNbAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19361195 _cell_length_b 5.19361195 _cell_length_c 5.19361195 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbAl4 _chemical_formula_sum 'Sc1 Nb1 Al4' _cell_volume 99.05889869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 -0.87417830 1.62472610 -0.37527390 1 Al Al3 1 -0.37527390 1.12582170 -0.37527390 1 Al Al4 1 -0.37527390 1.62472610 -0.87417830 1 Al Al5 1 -0.37527390 1.62472610 -0.37527390 1 " TiMoTa,agm001259675,0.6601343284338929,234.6805750760852,198.2774962692501,6.145200154677911,"# generated using pymatgen data_TaTiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47036311 _cell_length_b 4.47036155 _cell_length_c 2.82432624 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiMo _chemical_formula_sum 'Ta1 Ti1 Mo1' _cell_volume 48.87996562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37048303 1 Ti Ti1 1 0.00000000 0.00000000 0.96717385 1 Mo Mo2 1 0.66666672 0.33333345 0.66234281 1 " Mg2GeRu,agm002219874,0.5168948644159882,212.01450719390948,160.98028876872877,2.2805714557945724,"# generated using pymatgen data_Mg2GeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24669102 _cell_length_b 4.24668953 _cell_length_c 8.85375199 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2GeRu _chemical_formula_sum 'Mg4 Ge2 Ru2' _cell_volume 138.27991663 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41905817 1 Mg Mg1 1 0.33333351 0.66666701 0.91905827 1 Mg Mg2 1 0.33333351 0.66666701 0.58094202 1 Mg Mg3 1 0.66666672 0.33333345 0.08094192 1 Ge Ge4 1 0.00000000 0.00000000 0.25000002 1 Ge Ge5 1 0.00000000 0.00000000 0.75000012 1 Ru Ru6 1 0.33333351 0.66666701 0.25000002 1 Ru Ru7 1 0.66666672 0.33333345 0.75000012 1 " NTc2,agm003202773,0.7264318035781521,432.15382884875766,345.7864602184525,13.679528924604966,"# generated using pymatgen data_Tc2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80717608 _cell_length_b 2.80717510 _cell_length_c 9.65016464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2N _chemical_formula_sum 'Tc4 N2' _cell_volume 65.85738184 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.39163886 1 Tc Tc1 1 0.66666672 0.33333345 0.60836123 1 Tc Tc2 1 0.66666672 0.33333345 0.89163889 1 Tc Tc3 1 0.33333351 0.66666701 0.10836120 1 N N4 1 0.33333351 0.66666701 0.75000007 1 N N5 1 0.66666672 0.33333345 0.25000001 1 " TiTcTaOs,agm001294136,0.1176975803195881,305.1706279854185,271.37411760379626,6.545435690403191e-47,"# generated using pymatgen data_TaTiTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40036639 _cell_length_b 4.40036639 _cell_length_c 4.40036639 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiTcOs _chemical_formula_sum 'Ta1 Ti1 Tc1 Os1' _cell_volume 60.24923234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " V2W,agm001631067,0.3813501112983998,312.4936109209462,263.60801681317866,0.8453855000461297,"# generated using pymatgen data_V2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89731485 _cell_length_b 4.89731485 _cell_length_c 4.89731485 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2W _chemical_formula_sum 'V4 W2' _cell_volume 83.05371806 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.12500000 0.87500000 -0.62500000 1 V V1 1 -0.62500000 0.87500000 -0.12500000 1 V V2 1 -0.12500000 0.37500000 -0.12500000 1 V V3 1 -0.12500000 0.87500000 -0.12500000 1 W W4 1 -0.50000000 1.50000000 -0.50000000 1 W W5 1 -0.75000000 2.25000000 -0.75000000 1 " CoGa3Ru2,agm003436195,0.3185666484247533,204.7517475468757,186.84968688610917,0.1589675621524083,"# generated using pymatgen data_Ga3CoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95338139 _cell_length_b 2.95338139 _cell_length_c 8.79412724 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3CoRu2 _chemical_formula_sum 'Ga3 Co1 Ru2' _cell_volume 76.70643761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.00000000 0.00000000 0.65755037 1 Ga Ga2 1 0.00000000 0.00000000 0.34244976 1 Co Co3 1 0.50000000 0.50000000 0.50000007 1 Ru Ru4 1 0.50000000 0.50000000 0.82632186 1 Ru Ru5 1 0.50000000 0.50000000 0.17367824 1 " Ti2GaNb,agm002744362,0.4916510766116277,256.52887586400914,225.4115116405976,2.6145233357869246,"# generated using pymatgen data_Ti2NbGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48425862 _cell_length_b 4.48425862 _cell_length_c 4.48425862 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbGa _chemical_formula_sum 'Ti2 Nb1 Ga1' _cell_volume 63.76126962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 -0.50000000 1.50000000 -0.50000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " AlTi2Cd,agm001115304,0.2444976048177957,290.4065077315512,252.13881530825572,0.0095418430699234,"# generated using pymatgen data_Ti2AlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81303460 _cell_length_b 2.81303460 _cell_length_c 8.45500307 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlCd _chemical_formula_sum 'Ti2 Al1 Cd1' _cell_volume 66.90582311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77015074 1 Ti Ti1 1 0.00000000 0.00000000 0.22984916 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.49999993 1 " ScYLa,agm003159770,0.70276601844302,134.02742485896425,112.4270916024182,4.097695161172635,"# generated using pymatgen data_LaYSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51184260 _cell_length_b 5.51184067 _cell_length_c 3.36815473 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYSc _chemical_formula_sum 'La1 Y1 Sc1' _cell_volume 88.61680273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999967 1 Y Y1 1 0.66666672 0.33333345 0.00000000 1 Sc Sc2 1 0.33333351 0.66666701 0.00000000 1 " C2Ga2Mo4,subst15510,0.6861418801021685,386.3513571655957,256.3219937940049,8.835993889354956,"# generated using pymatgen data_GaMo2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03299714 _cell_length_b 3.03299713 _cell_length_c 13.06001292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMo2C _chemical_formula_sum 'Ga2 Mo4 C2' _cell_volume 104.04428696 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.66666700 0.33333300 0.00000000 1 Ga Ga1 1 0.33333300 0.66666700 0.50000000 1 Mo Mo2 1 0.66666700 0.33333300 0.66100537 1 Mo Mo3 1 0.33333300 0.66666700 0.83897688 1 Mo Mo4 1 0.33333300 0.66666700 0.16102312 1 Mo Mo5 1 0.66666700 0.33333300 0.33899463 1 C C6 1 0.00000000 0.00000000 0.74999120 1 C C7 1 0.00000000 0.00000000 0.25000880 1 " Si2Fe2Zr,agm002946596,0.279916292082833,315.0317793232573,247.3588050844715,0.0578122134946347,"# generated using pymatgen data_Zr(FeSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35826483 _cell_length_b 5.35826483 _cell_length_c 5.35826483 _cell_angle_alpha 60.23132648 _cell_angle_beta 41.56101033 _cell_angle_gamma 41.56101033 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(FeSi)2 _chemical_formula_sum 'Zr1 Fe2 Si2' _cell_volume 67.00323436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 -0.50000000 0.75000008 0.25000008 1 Fe Fe2 1 0.50000000 0.25000008 -0.24999992 1 Si Si3 1 0.00000000 0.62800546 0.62800546 1 Si Si4 1 0.00000000 0.37199482 0.37199482 1 " Zr2Bi,agm001851087,0.4069183811157789,193.0478109103907,166.00596882295835,0.7796837587304983,"# generated using pymatgen data_Zr2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50642650 _cell_length_b 5.50642650 _cell_length_c 5.50642650 _cell_angle_alpha 57.85275903 _cell_angle_beta 39.99964463 _cell_angle_gamma 39.99964463 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Bi _chemical_formula_sum 'Zr2 Bi1' _cell_volume 68.37441350 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16454785 0.16454785 1 Zr Zr1 1 0.00000000 0.83545191 0.83545191 1 Bi Bi2 1 0.00000000 0.49999988 0.49999988 1 " AlTi3,agm003263478,0.3244313023456592,298.6021559678055,272.4854063238831,0.2710022950711339,"# generated using pymatgen data_Ti3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68698967 _cell_length_b 5.68698768 _cell_length_c 4.60931081 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al _chemical_formula_sum 'Ti6 Al2' _cell_volume 129.10150414 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83038232 0.66076464 0.25000006 1 Ti Ti1 1 0.16961801 0.83038261 0.75000006 1 Ti Ti2 1 0.66076461 0.83038261 0.75000006 1 Ti Ti3 1 0.33923568 0.16961797 0.25000006 1 Ti Ti4 1 0.83038228 0.16961797 0.25000006 1 Ti Ti5 1 0.16961791 0.33923582 0.75000006 1 Al Al6 1 0.33333351 0.66666701 0.25000006 1 Al Al7 1 0.66666672 0.33333345 0.75000006 1 " RhPt2,agm003161441,0.4633915173077882,191.6072212863533,166.48305356816667,1.497853712806711,"# generated using pymatgen data_Pt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74139618 _cell_length_b 2.74139522 _cell_length_c 6.69464847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt2Rh _chemical_formula_sum 'Pt2 Rh1' _cell_volume 43.57142988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.67187901 1 Pt Pt1 1 0.66666672 0.33333345 0.32812112 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " Li2ScIn,agm003180043,0.1538414459730814,258.5075221635125,174.9906996049764,2.5247127072922726e-10,"# generated using pymatgen data_Li2ScIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77539085 _cell_length_b 4.77539085 _cell_length_c 4.77539085 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ScIn _chemical_formula_sum 'Li2 Sc1 In1' _cell_volume 77.00373148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1 Li Li1 1 0.25000000 0.25000000 0.25000000 1 Sc Sc2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.75000000 0.75000000 0.75000000 1 " PTi2As,agm002179100,0.1498816456860636,372.114150515847,315.23269988733693,4.219609822862991e-11,"# generated using pymatgen data_Ti2AsP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51006364 _cell_length_b 3.51006242 _cell_length_c 11.80749607 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AsP _chemical_formula_sum 'Ti4 As2 P2' _cell_volume 125.98482045 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.38891048 1 Ti Ti1 1 0.66666672 0.33333345 0.61108958 1 Ti Ti2 1 0.66666672 0.33333345 0.88891051 1 Ti Ti3 1 0.33333351 0.66666701 0.11108955 1 As As4 1 0.33333351 0.66666701 0.75000003 1 As As5 1 0.66666672 0.33333345 0.25000000 1 P P6 1 0.00000000 0.00000000 0.50000003 1 P P7 1 0.00000000 0.00000000 0.00000000 1 " Re8Ta4,subst193789,2.3673621149021806,119.64293300267732,75.78431629028302,15.774911880137232,"# generated using pymatgen data_TaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16172837 _cell_length_b 5.16172837 _cell_length_c 8.37751088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRe2 _chemical_formula_sum 'Ta4 Re8' _cell_volume 193.30181187 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43731027 1 Ta Ta1 1 0.66666700 0.33333300 0.93731027 1 Ta Ta2 1 0.66666700 0.33333300 0.56268973 1 Ta Ta3 1 0.33333300 0.66666700 0.06268973 1 Re Re4 1 0.65590819 0.82795410 0.75000000 1 Re Re5 1 0.34409181 0.17204590 0.25000000 1 Re Re6 1 0.82795410 0.17204590 0.25000000 1 Re Re7 1 0.17204590 0.34409181 0.75000000 1 Re Re8 1 0.17204490 0.82795310 0.75000000 1 Re Re9 1 0.82795410 0.65590819 0.25000000 1 Re Re10 1 0.00000100 0.00000000 0.50000000 1 Re Re11 1 0.00000000 0.00000000 0.00000000 1 " B2NiYRu,agm005019936,0.3910702203531567,415.6529847981062,299.341168943953,1.1202300448052604,"# generated using pymatgen data_YNiB2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33814146 _cell_length_b 5.33814146 _cell_length_c 5.33814146 _cell_angle_alpha 57.81804932 _cell_angle_beta 39.97678347 _cell_angle_gamma 39.97678347 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiB2Ru _chemical_formula_sum 'Y1 Ni1 B2 Ru1' _cell_volume 62.23729829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.75000004 0.25000004 1 B B2 1 0.00000000 0.64008934 0.64008934 1 B B3 1 0.00000000 0.35991070 0.35991070 1 Ru Ru4 1 0.50000000 0.25000004 0.75000004 1 " NbMoHfRe,agm001397718,0.3525766151437114,236.7805580795877,211.6045818590016,0.4016005890580204,"# generated using pymatgen data_HfNbReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54781765 _cell_length_b 4.54781765 _cell_length_c 4.54781765 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbReMo _chemical_formula_sum 'Hf1 Nb1 Re1 Mo1' _cell_volume 66.51109983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " NbRu2Au,agm001217033,0.295792377079399,235.82185095556315,219.66686856629929,0.0929806013528413,"# generated using pymatgen data_NbRu2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98696132 _cell_length_b 3.98696132 _cell_length_c 3.75127210 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRu2Au _chemical_formula_sum 'Nb1 Ru2 Au1' _cell_volume 59.62969826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 1 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.00000000 0.00000000 0.49999979 1 " BYRuRh2,agm001620162,0.2777632068141684,272.14215355395976,208.215351314822,0.0445163927919336,"# generated using pymatgen data_YBRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13621681 _cell_length_b 4.13621681 _cell_length_c 4.17881984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBRuRh2 _chemical_formula_sum 'Y1 B1 Ru1 Rh2' _cell_volume 71.49245962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.50000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " VTa2,agm001850803,1.0428398312834852,210.39228797821028,173.82292742588714,13.805919420595032,"# generated using pymatgen data_Ta2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31537742 _cell_length_b 5.31537742 _cell_length_c 5.31537742 _cell_angle_alpha 49.77553953 _cell_angle_beta 34.62466410 _cell_angle_gamma 34.62466410 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2V _chemical_formula_sum 'Ta2 V1' _cell_volume 48.25499082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15911948 0.15911948 1 Ta Ta1 1 0.00000000 0.84088029 0.84088029 1 V V2 1 0.00000000 0.49999987 0.49999987 1 " MgRh2Cd,agm003175080,0.2875544581800634,161.20465965830442,125.25136027387413,0.0394871684594887,"# generated using pymatgen data_MgCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41770522 _cell_length_b 4.41770522 _cell_length_c 3.15134351 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCdRh2 _chemical_formula_sum 'Mg1 Cd1 Rh2' _cell_volume 61.50199618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Rh Rh2 1 0.50000000 0.00000000 0.50000028 1 Rh Rh3 1 0.00000000 0.50000000 0.50000028 1 " LiTiCoGa,agm001292714,0.5628654899890343,282.1709298961318,243.02752883741096,4.6595004484480524,"# generated using pymatgen data_LiTiGaCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11432269 _cell_length_b 4.11432269 _cell_length_c 4.11432269 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiGaCo _chemical_formula_sum 'Li1 Ti1 Ga1 Co1' _cell_volume 49.24703128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga2 1 -0.25000000 0.75000000 -0.25000000 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 " NMgNi2Pd,agm001638620,0.7852273528529766,271.3560207269662,180.15441693902756,8.541657118615982,"# generated using pymatgen data_MgNi2PdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69920587 _cell_length_b 3.69920587 _cell_length_c 4.20305620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNi2PdN _chemical_formula_sum 'Mg1 Ni2 Pd1 N1' _cell_volume 57.51514242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.50000000 1 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " HPV,agm001265780,0.2226700127869101,562.0560093966311,441.8086406307312,0.0031344128714844,"# generated using pymatgen data_VPH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19047183 _cell_length_b 3.19047072 _cell_length_c 3.13538834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPH _chemical_formula_sum 'V1 P1 H1' _cell_volume 27.63959003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.66666672 0.33333345 0.49999990 1 H H2 1 0.33333351 0.66666701 0.00000000 1 " Mg2Sc3Ag,agm003437487,0.3543646807376663,210.11948261989187,157.11359800441767,0.3095534817409168,"# generated using pymatgen data_Mg2Sc3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48717779 _cell_length_b 3.48717779 _cell_length_c 10.55910111 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sc3Ag _chemical_formula_sum 'Mg2 Sc3 Ag1' _cell_volume 128.40298746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82916635 1 Mg Mg1 1 0.50000000 0.50000000 0.17083365 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.65305519 1 Sc Sc4 1 0.00000000 0.00000000 0.34694478 1 Ag Ag5 1 0.50000000 0.50000000 0.50000000 1 " H2CNb2,agm002215642,0.596205851666038,688.4438177724827,389.8966772389079,9.044897398031782,"# generated using pymatgen data_Nb2H2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19298542 _cell_length_b 3.19298431 _cell_length_c 5.15381693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2H2C _chemical_formula_sum 'Nb2 H2 C1' _cell_volume 45.50438917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22879817 1 Nb Nb1 1 0.66666672 0.33333345 0.77120214 1 H H2 1 0.33333351 0.66666701 0.60875767 1 H H3 1 0.66666672 0.33333345 0.39124264 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " MoRuOs2,agm003183239,0.6579474043429624,221.55626167519625,210.6095517446922,6.443345228680286,"# generated using pymatgen data_MoOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83422120 _cell_length_b 3.83422120 _cell_length_c 3.84019875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs2Ru _chemical_formula_sum 'Mo1 Os2 Ru1' _cell_volume 56.45573028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 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 " TiCuIn,agm002190999,0.4261487107403919,203.7664751713564,166.445173748854,1.0014137880283935,"# generated using pymatgen data_TiInCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42675521 _cell_length_b 4.42675366 _cell_length_c 5.73765465 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInCu _chemical_formula_sum 'Ti2 In2 Cu2' _cell_volume 97.37239388 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 1 In In2 1 0.66666672 0.33333345 0.74999973 1 In In3 1 0.33333351 0.66666701 0.24999988 1 Cu Cu4 1 0.66666672 0.33333345 0.24999988 1 Cu Cu5 1 0.33333351 0.66666701 0.74999973 1 " N2Zr2,subst5500,0.690255628400807,472.1648394539537,369.111710978516,12.883790914764942,"# generated using pymatgen data_ZrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57853781 _cell_length_b 5.57853781 _cell_length_c 5.57853781 _cell_angle_alpha 33.58942118 _cell_angle_beta 33.58942118 _cell_angle_gamma 33.58942118 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrN _chemical_formula_sum 'Zr2 N2' _cell_volume 47.33153999 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999999 0.24999999 0.24999999 1 Zr Zr1 1 0.75000001 0.75000001 0.75000001 1 N N2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000000 0.50000000 0.50000000 1 " AlRh2Pt,agm002367358,0.3920216878835213,213.0627754206239,178.47908957402316,0.6768702761609358,"# generated using pymatgen data_AlPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84419407 _cell_length_b 3.84419407 _cell_length_c 3.74974222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPtRh2 _chemical_formula_sum 'Al1 Pt1 Rh2' _cell_volume 55.41304584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000010 1 Rh Rh3 1 0.50000000 0.00000000 0.50000010 1 " Hf4Mn2Tc6,subst482558,0.8956230031737781,223.573440949256,195.6741825038993,11.964839503325686,"# generated using pymatgen data_Hf2MnTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12341077 _cell_length_b 5.12341077 _cell_length_c 8.30556799 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MnTc3 _chemical_formula_sum 'Hf4 Mn2 Tc6' _cell_volume 188.80710047 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43829700 1 Hf Hf1 1 0.66666700 0.33333300 0.56170300 1 Hf Hf2 1 0.66666700 0.33333300 0.93829700 1 Hf Hf3 1 0.33333300 0.66666700 0.06170300 1 Mn Mn4 1 0.00000000 0.00000000 0.50000000 1 Mn Mn5 1 1.00000000 1.00000000 0.00000000 1 Tc Tc6 1 0.16912780 0.83087220 0.75000000 1 Tc Tc7 1 0.16912780 0.33825559 0.75000000 1 Tc Tc8 1 0.66174541 0.83087220 0.75000000 1 Tc Tc9 1 0.83087220 0.16912780 0.25000000 1 Tc Tc10 1 0.83087220 0.66174441 0.25000000 1 Tc Tc11 1 0.33825459 0.16912780 0.25000000 1 " V2Ga,agm003294733,0.4078361025137159,306.72049268383444,264.97301631589704,1.2600934069176335,"# generated using pymatgen data_V2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73120361 _cell_length_b 4.73120361 _cell_length_c 4.73120361 _cell_angle_alpha 55.31328132 _cell_angle_beta 38.32143341 _cell_angle_gamma 38.32143341 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Ga _chemical_formula_sum 'V2 Ga1' _cell_volume 40.42139939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67931758 0.67931758 1 V V1 1 0.00000000 0.32068271 0.32068271 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 " V3Fe,agm002191853,0.2863454594160743,347.7326189211006,315.22892981604707,0.0948651264258147,"# generated using pymatgen data_V3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07091613 _cell_length_b 4.07091613 _cell_length_c 4.07091613 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Fe _chemical_formula_sum 'V3 Fe1' _cell_volume 47.70473291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 " MoTaW4,agm003739585,0.2102419118976783,248.8599458598331,230.76716007665848,0.0004602933409105,"# generated using pymatgen data_TaMoW4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47361385 _cell_length_b 4.47361228 _cell_length_c 5.49538278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMoW4 _chemical_formula_sum 'Ta1 Mo1 W4' _cell_volume 95.24569728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.66666672 0.33333345 0.16693908 1 W W3 1 0.33333351 0.66666701 0.83306084 1 W W4 1 0.66666672 0.33333345 0.66882886 1 W W5 1 0.33333351 0.66666701 0.33117098 1 " BePCa,agm001054431,0.3427624523931215,439.4859759107006,372.4515249485808,0.5744853129783668,"# generated using pymatgen data_CaBeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69291183 _cell_length_b 3.69291054 _cell_length_c 8.36948982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBeP _chemical_formula_sum 'Ca2 Be2 P2' _cell_volume 98.84786485 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.49999996 1 Be Be2 1 0.66666672 0.33333345 0.25000000 1 Be Be3 1 0.33333351 0.66666701 0.74999996 1 P P4 1 0.33333351 0.66666701 0.25000000 1 P P5 1 0.66666672 0.33333345 0.74999996 1 " Y3Zr,agm001280592,0.5750199462605936,158.37001036524933,148.15096038618398,3.041780536960317,"# generated using pymatgen data_Y3Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88984244 _cell_length_b 5.88984244 _cell_length_c 5.88984244 _cell_angle_alpha 70.91211901 _cell_angle_beta 48.43195790 _cell_angle_gamma 48.43195790 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Zr _chemical_formula_sum 'Y3 Zr1' _cell_volume 112.00512081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999985 0.74999985 1 Y Y1 1 0.50000000 0.74999985 0.24999985 1 Y Y2 1 0.00000000 0.49999990 0.49999990 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 " LiCuSb,agm003160574,0.2916775431054698,258.8572733860609,194.1665513288796,0.0712213765829813,"# generated using pymatgen data_LiCuSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20086004 _cell_length_b 4.20086004 _cell_length_c 4.20086004 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuSb _chemical_formula_sum 'Li1 Cu1 Sb1' _cell_volume 52.42031640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.25000000 0.75000000 -0.25000000 1 Sb Sb2 1 -0.50000000 1.50000000 -0.50000000 1 " Al2NbRh,agm001149808,0.2513401487284836,301.9565536329795,258.0132457945458,0.0148765285009721,"# generated using pymatgen data_NbAl2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92376969 _cell_length_b 2.92376969 _cell_length_c 6.89385131 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAl2Rh _chemical_formula_sum 'Nb1 Al2 Rh1' _cell_volume 58.93159997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.78262067 1 Al Al2 1 0.00000000 0.00000000 0.21737933 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Ti3Tl,agm002190817,0.487457554982206,238.2273771928492,197.3512457525649,2.211626488265553,"# generated using pymatgen data_Ti3Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84964075 _cell_length_b 5.84963871 _cell_length_c 4.76003402 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Tl _chemical_formula_sum 'Ti6 Tl2' _cell_volume 141.05837487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67262837 0.83631454 0.24999994 1 Ti Ti1 1 0.16368617 0.83631454 0.24999994 1 Ti Ti2 1 0.16368598 0.32737196 0.24999994 1 Ti Ti3 1 0.32737192 0.16368604 0.74999994 1 Ti Ti4 1 0.83631412 0.16368604 0.74999994 1 Ti Ti5 1 0.83631425 0.67262850 0.74999994 1 Tl Tl6 1 0.33333351 0.66666701 0.74999994 1 Tl Tl7 1 0.66666672 0.33333345 0.24999994 1 " Be4ZrTc,agm003202367,0.4506507849906976,460.4802295314853,345.4473145198857,2.738761254562992,"# generated using pymatgen data_ZrBe4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55331030 _cell_length_b 4.55331030 _cell_length_c 4.55331030 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe4Tc _chemical_formula_sum 'Zr1 Be4 Tc1' _cell_volume 66.75237874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.37722940 1.62277060 -0.37722940 1 Be Be2 1 -0.37722940 1.62277060 -0.86831180 1 Be Be3 1 -0.37722940 1.13168820 -0.37722940 1 Be Be4 1 -0.86831180 1.62277060 -0.37722940 1 Tc Tc5 1 -0.75000000 2.25000000 -0.75000000 1 " Rh2Os2Pt,agm003386747,0.3858042276067044,230.2067641579639,210.6944297708911,0.7251193217756927,"# generated using pymatgen data_Os2PtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71920884 _cell_length_b 2.71920788 _cell_length_c 10.93000403 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os2PtRh2 _chemical_formula_sum 'Os2 Pt1 Rh2' _cell_volume 69.98998122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.90406826 1 Os Os1 1 0.66666672 0.33333345 0.09593166 1 Pt Pt2 1 0.00000000 0.00000000 0.49999995 1 Rh Rh3 1 0.66666672 0.33333345 0.70921105 1 Rh Rh4 1 0.33333351 0.66666701 0.29078885 1 " Ti2NbPb,agm001228300,0.3460363837336013,254.0196221695795,221.4889592222421,0.3667675609219674,"# generated using pymatgen data_Ti2NbPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44711847 _cell_length_b 4.44711847 _cell_length_c 3.61606321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbPb _chemical_formula_sum 'Ti2 Nb1 Pb1' _cell_volume 71.51438568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Pb Pb3 1 0.50000000 0.50000000 0.50000000 1 " HV,agm002087543,0.2773439108206093,734.2302162177676,361.41826690545184,0.0759677839040946,"# generated using pymatgen data_VH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12286309 _cell_length_b 3.12286309 _cell_length_c 3.12422778 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VH _chemical_formula_sum 'V2 H2' _cell_volume 30.46832509 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23229079 1 V V1 1 0.50000000 0.00000000 0.76770871 1 H H2 1 0.00000000 0.00000000 0.49999980 1 H H3 1 0.50000000 0.50000000 0.49999980 1 " VRuTa,agm003155052,0.4450810780252182,262.2843417021221,232.9733932740439,1.7376847800710844,"# generated using pymatgen data_TaVRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13237196 _cell_length_b 5.13237196 _cell_length_c 5.13237196 _cell_angle_alpha 50.05169789 _cell_angle_beta 34.81015202 _cell_angle_gamma 34.81015202 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVRu _chemical_formula_sum 'Ta1 V1 Ru1' _cell_volume 43.84348201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33498529 0.33498529 1 V V1 1 0.00000000 0.00233311 0.00233311 1 Ru Ru2 1 0.00000000 0.66268167 0.66268167 1 " Tc3Re,agm003187512,1.0206678332812429,215.19321984366889,199.59543633672743,15.19530189675171,"# generated using pymatgen data_ReTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84618272 _cell_length_b 3.84618272 _cell_length_c 3.84618272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc3 _chemical_formula_sum 'Re1 Tc3' _cell_volume 56.89704832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Tc Tc2 1 0.50000000 0.00000000 0.50000000 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " CGaNb2,agm002140049,0.3315090534061839,422.9596914539704,290.23146775346567,0.3453398577454455,"# generated using pymatgen data_Nb2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11820528 _cell_length_b 3.11820419 _cell_length_c 13.49963051 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2GaC _chemical_formula_sum 'Nb4 Ga2 C2' _cell_volume 113.67414990 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91040581 1 Nb Nb1 1 0.33333351 0.66666701 0.41040583 1 Nb Nb2 1 0.33333351 0.66666701 0.08959417 1 Nb Nb3 1 0.66666672 0.33333345 0.58959417 1 Ga Ga4 1 0.66666672 0.33333345 0.24999999 1 Ga Ga5 1 0.33333351 0.66666701 0.74999999 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000000 1 " Si3CaCo,agm002240822,0.3909827795353933,345.6894498749259,302.5931471577178,1.1290910290357514,"# generated using pymatgen data_CaCoSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59622432 _cell_length_b 5.59622432 _cell_length_c 5.59622432 _cell_angle_alpha 60.80540884 _cell_angle_beta 41.93627110 _cell_angle_gamma 41.93627110 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCoSi3 _chemical_formula_sum 'Ca1 Co1 Si3' _cell_volume 77.42802190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34603196 0.34603196 1 Co Co1 1 0.00000000 0.99603549 0.99603549 1 Si Si2 1 0.50000000 0.09919903 -0.40080097 1 Si Si3 1 0.00000000 0.76631971 0.76631971 1 Si Si4 1 -0.50000000 0.59919903 0.09919903 1 " LiCuYIn,agm001316701,0.1114474920051729,242.36235956420668,185.4933182497112,3.645913944485861e-109,"# generated using pymatgen data_LiYInCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66269537 _cell_length_b 4.66269537 _cell_length_c 4.66269537 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYInCu _chemical_formula_sum 'Li1 Y1 In1 Cu1' _cell_volume 71.67969184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.00000000 0.00000000 0.00000000 1 In In2 1 -0.50000000 1.50000000 -0.50000000 1 Cu Cu3 1 -0.25000000 0.75000000 -0.25000000 1 " Nb2Sc4Tc6,subst755389,0.5896967812673476,214.72585619238257,186.9856275134789,4.169401971754958,"# generated using pymatgen data_Sc2NbTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31587699 _cell_length_b 5.31587699 _cell_length_c 8.42573815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NbTc3 _chemical_formula_sum 'Sc4 Nb2 Tc6' _cell_volume 206.19989279 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.43606623 1 Sc Sc1 1 0.66666700 0.33333400 0.56393377 1 Sc Sc2 1 0.66666700 0.33333300 0.93606623 1 Sc Sc3 1 0.33333300 0.66666700 0.06393477 1 Nb Nb4 1 1.00000000 1.00000000 0.50000000 1 Nb Nb5 1 1.00000000 1.00000000 0.00000000 1 Tc Tc6 1 0.82683793 0.17316207 0.25000000 1 Tc Tc7 1 0.82683793 0.65367585 0.25000000 1 Tc Tc8 1 0.34632315 0.17316207 0.25000000 1 Tc Tc9 1 0.17316207 0.82683793 0.75000000 1 Tc Tc10 1 0.17316207 0.34632415 0.75000000 1 Tc Tc11 1 0.65367585 0.82683793 0.75000000 1 " Sc3Zr,agm003264876,0.6335120865146961,198.82043521056917,175.0712323203027,4.835547610773661,"# generated using pymatgen data_ZrSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50004029 _cell_length_b 6.50003801 _cell_length_c 5.06304388 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc3 _chemical_formula_sum 'Zr2 Sc6' _cell_volume 185.25682526 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000006 1 Zr Zr1 1 0.66666672 0.33333345 0.75000019 1 Sc Sc2 1 0.83093219 0.16906798 0.25000006 1 Sc Sc3 1 0.16906810 0.83093259 0.75000019 1 Sc Sc4 1 0.83093231 0.66186461 0.25000006 1 Sc Sc5 1 0.16906793 0.33813585 0.75000019 1 Sc Sc6 1 0.33813579 0.16906798 0.25000006 1 Sc Sc7 1 0.66186450 0.83093259 0.75000019 1 " H2Ni,agm003295207,0.3521677839788115,1037.4836149230284,371.5682833587245,0.7006788776156214,"# generated using pymatgen data_NiH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11535414 _cell_length_b 4.11535377 _cell_length_c 4.11535414 _cell_angle_alpha 35.27170624 _cell_angle_beta 35.27167886 _cell_angle_gamma 35.27170624 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH2 _chemical_formula_sum 'Ni1 H2' _cell_volume 20.76121335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999963 0.50000106 0.49999963 1 H H1 1 0.24042913 0.24042982 0.24042913 1 H H2 1 0.75957010 0.75957227 0.75957010 1 " MnNbTcTa,agm001391455,0.1616731745139003,298.5313880007038,273.702311032817,1.588699301664139e-08,"# generated using pymatgen data_TaMnNbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37868799 _cell_length_b 4.37868799 _cell_length_c 4.37868799 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMnNbTc _chemical_formula_sum 'Ta1 Mn1 Nb1 Tc1' _cell_volume 59.36315879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " SLu,agm003157534,0.5869079378410367,208.02434760338016,141.86198699601636,3.1289112361556337,"# generated using pymatgen data_LuS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75234755 _cell_length_b 3.75234755 _cell_length_c 3.75234755 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuS _chemical_formula_sum 'Lu1 S1' _cell_volume 37.35890794 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 S S1 1 -0.50000000 1.50000000 -0.50000000 1 " H2V2Cr,agm002925733,0.4422269254153192,466.8601449071405,280.7734124986618,2.036601329376991,"# generated using pymatgen data_V2CrH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42978996 _cell_length_b 5.42978996 _cell_length_c 5.42978996 _cell_angle_alpha 44.31822559 _cell_angle_beta 30.93675808 _cell_angle_gamma 30.93675808 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrH2 _chemical_formula_sum 'V2 Cr1 H2' _cell_volume 42.18450653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64111722 0.64111722 1 V V1 1 0.00000000 0.35888255 0.35888255 1 Cr Cr2 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 " ScZr3,agm003187562,1.0880080194902944,169.49834068112963,152.99640693111874,12.875470339094786,"# generated using pymatgen data_Zr3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46791673 _cell_length_b 4.46791673 _cell_length_c 4.46791673 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Sc _chemical_formula_sum 'Zr3 Sc1' _cell_volume 89.18980411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Zr Zr1 1 0.50000000 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.50000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " Mg3PdPt2,agm003436127,0.1455950700503306,247.2859584557244,164.24978555451656,9.731804174795052e-13,"# generated using pymatgen data_Mg3PdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96910431 _cell_length_b 2.96910431 _cell_length_c 10.45622337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3PdPt2 _chemical_formula_sum 'Mg3 Pd1 Pt2' _cell_volume 92.17767760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66737286 1 Mg Mg2 1 0.00000000 0.00000000 0.33262719 1 Pd Pd3 1 0.50000000 0.50000000 0.50000003 1 Pt Pt4 1 0.50000000 0.50000000 0.83250160 1 Pt Pt5 1 0.50000000 0.50000000 0.16749846 1 " LiGaPd2,agm001211733,0.2243962031594629,236.30765474635757,166.47077021393676,0.0013793635748564,"# generated using pymatgen data_LiGaPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07336220 _cell_length_b 4.07336220 _cell_length_c 3.20979719 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaPd2 _chemical_formula_sum 'Li1 Ga1 Pd2' _cell_volume 53.25785250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000025 1 Ga Ga1 1 0.50000000 0.50000000 0.50000025 1 Pd Pd2 1 0.00000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.00000000 0.00000000 1 " TiNbMoTc,agm001294393,0.3640346864386531,283.9373745893176,257.54374003593455,0.6105829814329177,"# generated using pymatgen data_TiNbTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43432628 _cell_length_b 4.43432628 _cell_length_c 4.43432628 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbTcMo _chemical_formula_sum 'Ti1 Nb1 Tc1 Mo1' _cell_volume 61.65494825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " VNiRu2,agm001230330,0.5047010467689096,267.8386420424567,252.5844943678789,3.2501705834200108,"# generated using pymatgen data_VNiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73314094 _cell_length_b 3.73314094 _cell_length_c 3.56631807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNiRu2 _chemical_formula_sum 'V1 Ni1 Ru2' _cell_volume 49.70142584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ni Ni1 1 0.00000000 0.00000000 0.49999990 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Tl2Pb,agm003161433,1.017513082123304,64.0714932261605,53.37758722756935,4.075651410566435,"# generated using pymatgen data_Tl2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58905164 _cell_length_b 7.58905164 _cell_length_c 7.58905164 _cell_angle_alpha 37.76159124 _cell_angle_beta 26.45521570 _cell_angle_gamma 26.45521570 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Pb _chemical_formula_sum 'Tl2 Pb1' _cell_volume 86.61447155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83213631 0.83213631 1 Tl Tl1 1 0.00000000 0.16786353 0.16786353 1 Pb Pb2 1 0.00000000 0.49999993 0.49999993 1 " V3Re,agm003189013,0.3647439787489994,328.2270146137298,277.166524925147,0.6662613895043701,"# generated using pymatgen data_V3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21107678 _cell_length_b 4.21107678 _cell_length_c 4.21107678 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Re _chemical_formula_sum 'V3 Re1' _cell_volume 52.80371533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " Al5ZrRu,agm002196524,0.2641113409556141,316.5264421625772,273.8891985539855,0.0314198401432157,"# generated using pymatgen data_ZrAl5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15138938 _cell_length_b 4.15138938 _cell_length_c 6.79250330 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Ru _chemical_formula_sum 'Zr1 Al5 Ru1' _cell_volume 117.06223129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.30005067 1 Al Al2 1 0.00000000 0.50000000 0.69994952 1 Al Al3 1 0.50000000 0.00000000 0.30005067 1 Al Al4 1 0.50000000 0.00000000 0.69994952 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.50000012 1 " Ti3Fe2Re,agm003435993,0.2993134161782361,290.29686159974466,254.0054127419196,0.1211175131761585,"# generated using pymatgen data_Ti3Fe2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97738699 _cell_length_b 2.97738699 _cell_length_c 8.97319233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Fe2Re _chemical_formula_sum 'Ti3 Fe2 Re1' _cell_volume 79.54585394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67600980 1 Ti Ti2 1 0.00000000 0.00000000 0.32399016 1 Fe Fe3 1 0.50000000 0.50000000 0.84047627 1 Fe Fe4 1 0.50000000 0.50000000 0.15952370 1 Re Re5 1 0.50000000 0.50000000 0.50000000 1 " CSiTi2,agm002140583,0.2901371437287749,479.956689436742,373.0332656294795,0.1293962032696106,"# generated using pymatgen data_Ti2SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01719064 _cell_length_b 3.01718958 _cell_length_c 12.78859484 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SiC _chemical_formula_sum 'Ti4 Si2 C2' _cell_volume 100.82280157 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.40870917 1 Ti Ti1 1 0.66666672 0.33333345 0.59129090 1 Ti Ti2 1 0.66666672 0.33333345 0.90870920 1 Ti Ti3 1 0.33333351 0.66666701 0.09129087 1 Si Si4 1 0.33333351 0.66666701 0.75000006 1 Si Si5 1 0.66666672 0.33333345 0.25000001 1 C C6 1 0.00000000 0.00000000 0.50000005 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " H6CaCuPt2,agm004973532,0.7018241465332745,720.1152500165085,307.885042043914,11.254051864340065,"# generated using pymatgen data_CaCu(H3Pt)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78327826 _cell_length_b 5.78327774 _cell_length_c 5.78327826 _cell_angle_alpha 45.84606644 _cell_angle_beta 45.84603180 _cell_angle_gamma 45.84606644 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCu(H3Pt)2 _chemical_formula_sum 'Ca1 Cu1 H6 Pt2' _cell_volume 90.79073410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.49999952 0.50000063 0.49999952 1 H H2 1 0.90554865 0.44301130 0.44300982 1 H H3 1 0.44301004 0.90554969 0.44301004 1 H H4 1 0.55698921 0.55698996 0.09445038 1 H H5 1 0.09445038 0.55698996 0.55698921 1 H H6 1 0.55698899 0.09445157 0.55698899 1 H H7 1 0.44300982 0.44301130 0.90554865 1 Pt Pt8 1 0.20923803 0.20923850 0.20923803 1 Pt Pt9 1 0.79076104 0.79076280 0.79076104 1 " Ti2ZrAg,agm001115585,0.391345485348493,220.5236232121233,170.59945811592243,0.6408234084625838,"# generated using pymatgen data_ZrTi2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02948131 _cell_length_b 3.02948131 _cell_length_c 7.85923491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Ag _chemical_formula_sum 'Zr1 Ti2 Ag1' _cell_volume 72.13014822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76116767 1 Ti Ti2 1 0.00000000 0.00000000 0.23883233 1 Ag Ag3 1 0.50000000 0.50000000 0.00000000 1 " Al2PdOs,agm001196387,0.1505111212889028,312.1558332800802,239.1160314898113,4.807067062653938e-11,"# generated using pymatgen data_Al2OsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21604213 _cell_length_b 4.21604213 _cell_length_c 3.05586744 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2OsPd _chemical_formula_sum 'Al2 Os1 Pd1' _cell_volume 54.31807823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.50000000 0.50000000 0.49999986 1 Pd Pd3 1 0.00000000 0.00000000 0.49999986 1 " Sc2Zr,agm003160384,0.6776371741042524,193.14288191020916,169.33065306476155,5.6181974837822,"# generated using pymatgen data_ZrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14929371 _cell_length_b 7.14929371 _cell_length_c 7.14929371 _cell_angle_alpha 36.79808521 _cell_angle_beta 25.79250534 _cell_angle_gamma 25.79250534 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2 _chemical_formula_sum 'Zr1 Sc2' _cell_volume 69.08704238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.33995359 0.33995359 1 Sc Sc2 1 0.00000000 0.66004620 0.66004620 1 " AlCrTc,agm003161252,0.1946945839324078,374.9412958711043,342.89912816514016,8.45742775205749e-05,"# generated using pymatgen data_AlCrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91497639 _cell_length_b 4.91497639 _cell_length_c 4.91497639 _cell_angle_alpha 50.48508039 _cell_angle_beta 35.10101177 _cell_angle_gamma 35.10101177 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCrTc _chemical_formula_sum 'Al1 Cr1 Tc1' _cell_volume 39.06125845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99726651 0.99726651 1 Cr Cr1 1 0.00000000 0.32375691 0.32375691 1 Tc Tc2 1 0.00000000 0.67897705 0.67897705 1 " HMo2OsRu,subst1135500,0.8297721072099307,280.6028610854107,203.37697684910663,10.807761141437387,"# generated using pymatgen data_Mo2HOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94024396 _cell_length_b 3.94024396 _cell_length_c 3.86541664 _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 60.01261301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TiVCr,agm002028306,0.6181412146613209,268.33705416588907,224.2160771712264,5.775877203402295,"# generated using pymatgen data_TiVCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86862891 _cell_length_b 4.86862891 _cell_length_c 4.86862891 _cell_angle_alpha 61.98897033 _cell_angle_beta 90.62496686 _cell_angle_gamma 58.70456970 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVCr _chemical_formula_sum 'Ti2 V2 Cr2' _cell_volume 81.94209855 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62328883 0.25000000 0.37328883 1 Ti Ti1 1 0.37671131 -0.25000000 -0.37328869 1 V V2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.00000000 0.50000010 -0.50000010 1 Cr Cr4 1 0.50000007 0.00000000 0.00000007 1 Cr Cr5 1 0.00000007 0.50000000 0.00000007 1 " AlZr2Cd,agm001126293,0.3940262102510722,206.7628623607828,162.51947244981707,0.6355381334489164,"# generated using pymatgen data_Zr2AlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99178061 _cell_length_b 2.99178061 _cell_length_c 8.76218643 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlCd _chemical_formula_sum 'Zr2 Al1 Cd1' _cell_volume 78.42815071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76937936 1 Zr Zr1 1 0.00000000 0.00000000 0.23062057 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.49999997 1 " TiNi4Au,agm001186311,0.183204216730237,251.5093015222399,215.3654831154172,6.571086501515164e-06,"# generated using pymatgen data_TiNi4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68039394 _cell_length_b 4.68039394 _cell_length_c 4.68039394 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNi4Au _chemical_formula_sum 'Ti1 Ni4 Au1' _cell_volume 72.49903509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.87512860 1.62504300 -0.37495720 1 Ni Ni2 1 -0.37495720 1.12487160 -0.37495720 1 Ni Ni3 1 -0.37495720 1.62504300 -0.87512860 1 Ni Ni4 1 -0.37495720 1.62504300 -0.37495720 1 Au Au5 1 0.00000000 0.00000000 0.00000000 1 " ZnRuRhHf,agm001310969,0.3392187197312084,202.7951993367652,180.575804175338,0.2571755778383811,"# generated using pymatgen data_HfZnRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38379674 _cell_length_b 4.38379674 _cell_length_c 4.38379674 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZnRuRh _chemical_formula_sum 'Hf1 Zn1 Ru1 Rh1' _cell_volume 59.57118358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " TiRuPt2,agm002245022,0.3073608119062405,235.83861801935475,214.56596122365335,0.132074620635941,"# generated using pymatgen data_TiRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80713950 _cell_length_b 3.80713950 _cell_length_c 3.95108363 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRuPt2 _chemical_formula_sum 'Ti1 Ru1 Pt2' _cell_volume 57.26823552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.50000000 0.49999990 1 Pt Pt3 1 0.50000000 0.00000000 0.49999990 1 " AlTi,agm002135595,0.4326347065373155,288.51323974145527,242.8008044511146,1.576884158239393,"# generated using pymatgen data_TiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79148333 _cell_length_b 2.79148333 _cell_length_c 4.04799976 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl _chemical_formula_sum 'Ti1 Al1' _cell_volume 31.54354908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 " PMo,agm003157748,0.268226232509528,394.8899865022959,333.5497509114404,0.0466728730942965,"# generated using pymatgen data_MoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20839136 _cell_length_b 3.20839024 _cell_length_c 3.17054518 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoP _chemical_formula_sum 'Mo1 P1' _cell_volume 28.26435317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.66666672 0.33333345 0.49999990 1 " BeBHf,agm001413684,0.3410948923315377,565.0094524838837,377.13047880773263,0.561234988533583,"# generated using pymatgen data_HfBeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36069756 _cell_length_b 3.36069638 _cell_length_c 3.39260066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBeB _chemical_formula_sum 'Hf1 Be1 B1' _cell_volume 33.18348783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Be Be1 1 0.66666672 0.33333345 0.00000000 1 B B2 1 0.00000000 0.00000000 0.00000000 1 " AlZr2Tl,agm003191235,0.3296958645071686,224.55473159902715,185.9379936199653,0.211434281013323,"# generated using pymatgen data_Zr2AlTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06733177 _cell_length_b 3.06733177 _cell_length_c 8.63478738 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlTl _chemical_formula_sum 'Zr2 Al1 Tl1' _cell_volume 81.24060570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77085146 1 Zr Zr1 1 0.00000000 0.00000000 0.22914868 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Tl Tl3 1 0.50000000 0.50000000 0.50000007 1 " Cr2Ir5Ru,subst424618,0.567989213097128,237.98150008076615,219.3062341060001,4.326425997724129,"# generated using pymatgen data_Cr2Ir5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32388254 _cell_length_b 5.32388254 _cell_length_c 3.75828349 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.92062531 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Ir5Ru _chemical_formula_sum 'Cr2 Ir5 Ru1' _cell_volume 106.52365277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24655212 0.75344788 0.49999900 1 Cr Cr1 1 0.75344688 0.24655112 0.50000000 1 Ir Ir2 1 0.50000000 0.50000100 0.00000000 1 Ir Ir3 1 0.50000000 0.00000100 1.00000000 1 Ir Ir4 1 1.00000000 0.50000000 1.00000000 1 Ir Ir5 1 0.24788084 0.24788184 0.50000000 1 Ir Ir6 1 0.75211816 0.75211816 0.50000000 1 Ru Ru7 1 0.00000100 0.00000000 1.00000000 1 " HHf2ScTi,subst884352,0.9203850357982064,214.4910149928353,156.82561366763244,10.15740713130114,"# generated using pymatgen data_Hf2ScTiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36425207 _cell_length_b 4.36425207 _cell_length_c 4.41297721 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ScTiH _chemical_formula_sum 'Hf2 Sc1 Ti1 H1' _cell_volume 84.05263574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1 Hf Hf3 1 0.50000000 0.00000000 0.00000000 1 Ti Ti4 1 0.50000000 0.50000000 0.50000000 1 " N4YZr3,agm003559755,1.3586041394879511,319.2725127996148,181.6157232995652,21.18110725208032,"# generated using pymatgen data_YZr3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61957838 _cell_length_b 4.61957838 _cell_length_c 4.61957838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr3N4 _chemical_formula_sum 'Y1 Zr3 N4' _cell_volume 98.58413307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 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 " H2Rh2Tl,agm002924123,0.2969552128124908,584.5144144106137,220.65862553211397,0.0973473117257998,"# generated using pymatgen data_Tl(HRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74120642 _cell_length_b 5.74120642 _cell_length_c 5.74120642 _cell_angle_alpha 46.45465381 _cell_angle_beta 32.38542259 _cell_angle_gamma 32.38542259 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl(HRh)2 _chemical_formula_sum 'Tl1 H2 Rh2' _cell_volume 54.09540857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.50000000 0.74999985 0.24999985 1 H H2 1 0.50000000 0.24999985 0.74999985 1 Rh Rh3 1 0.00000000 0.65591673 0.65591673 1 Rh Rh4 1 0.00000000 0.34408309 0.34408309 1 " PZr2In,agm005124941,0.2969965748052338,226.47581521743723,153.57214543297147,0.0678342850217969,"# generated using pymatgen data_Zr2InP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89783169 _cell_length_b 7.89783065 _cell_length_c 7.89783169 _cell_angle_alpha 25.98882395 _cell_angle_beta 25.98882304 _cell_angle_gamma 25.98882395 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InP _chemical_formula_sum 'Zr2 In1 P1' _cell_volume 83.32354929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93575772 0.93576132 0.93575772 1 Zr Zr1 1 0.73073191 0.73073473 0.73073191 1 In In2 1 0.50052305 0.50052498 0.50052305 1 P P3 1 0.33299795 0.33299923 0.33299795 1 " YInAu2,agm002750426,0.5901579930645121,106.59841371472451,75.87469969307138,1.702153303066799,"# generated using pymatgen data_YInAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86713535 _cell_length_b 4.86713535 _cell_length_c 4.86713535 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YInAu2 _chemical_formula_sum 'Y1 In1 Au2' _cell_volume 81.52771543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 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 " Ru2WPt,agm003186684,0.341155615861515,243.49912988617157,223.3802573500573,0.3322406332302576,"# generated using pymatgen data_Ru2PtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88151324 _cell_length_b 3.88151324 _cell_length_c 3.76661268 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2PtW _chemical_formula_sum 'Ru2 Pt1 W1' _cell_volume 56.74833281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt2 1 0.00000000 0.00000000 0.49999979 1 W W3 1 0.50000000 0.50000000 0.49999979 1 " Ti3Sn,agm002190807,0.5324700938763833,247.9940497475641,211.33302322885388,3.3378304979599203,"# generated using pymatgen data_Ti3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19772445 _cell_length_b 5.19772445 _cell_length_c 5.19772445 _cell_angle_alpha 66.00523811 _cell_angle_beta 45.30549244 _cell_angle_gamma 45.30549244 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Sn _chemical_formula_sum 'Ti3 Sn1' _cell_volume 69.87582153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000009 0.25000009 1 Ti Ti1 1 0.50000000 0.25000009 -0.24999991 1 Ti Ti2 1 0.00000000 0.50000018 0.50000018 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " Zr2PdTa,agm001146410,0.5475785971347844,173.42599404852365,144.5849717277709,2.524255252786998,"# generated using pymatgen data_Zr2TaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31018865 _cell_length_b 3.31018865 _cell_length_c 6.84937615 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TaPd _chemical_formula_sum 'Zr2 Ta1 Pd1' _cell_volume 75.05100424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75239704 1 Zr Zr1 1 0.00000000 0.00000000 0.24760287 1 Ta Ta2 1 0.50000000 0.50000000 0.49999995 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " RhPt3,agm003187661,0.4431997291953281,184.32313136760152,160.29731063776455,1.1718626173740163,"# generated using pymatgen data_Pt3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74449028 _cell_length_b 2.74449028 _cell_length_c 7.76921011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt3Rh _chemical_formula_sum 'Pt3 Rh1' _cell_volume 58.51945323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.75704934 1 Pt Pt1 1 0.00000000 0.00000000 0.24295069 1 Pt Pt2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " LiIn2Pt,agm002694277,0.3814391510145222,170.48557193470418,105.76822539777557,0.340269897036942,"# generated using pymatgen data_LiIn2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60433339 _cell_length_b 4.60433339 _cell_length_c 4.60433339 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIn2Pt _chemical_formula_sum 'Li1 In2 Pt1' _cell_volume 69.02164262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 In In2 1 0.25000000 0.25000000 0.25000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " Re6Tc2Zr4,subst95015,0.959535609334807,192.64742107861295,172.9315498385846,11.927056471447868,"# generated using pymatgen data_Zr2Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21823741 _cell_length_b 5.21824093 _cell_length_c 8.66566255 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000865 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Re3Tc _chemical_formula_sum 'Zr4 Re6 Tc2' _cell_volume 204.35267561 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333287 0.66666681 0.43732529 1 Zr Zr1 1 0.66666513 0.33333319 0.56267471 1 Zr Zr2 1 0.66666713 0.33333319 0.93732529 1 Zr Zr3 1 0.33333387 0.66666681 0.06267471 1 Re Re4 1 0.17066123 0.34132432 0.75000000 1 Re Re5 1 0.17066209 0.82933832 0.75000000 1 Re Re6 1 0.34132439 0.17066255 0.25000000 1 Re Re7 1 0.82933777 0.65867668 0.25000000 1 Re Re8 1 0.65867761 0.82933945 0.75000000 1 Re Re9 1 0.82933891 0.17066168 0.25000000 1 Tc Tc10 1 1.00000000 0.99999800 0.00000000 1 Tc Tc11 1 0.99999900 0.99999800 0.50000000 1 " Al7Hf,agm002329132,0.575282071902354,272.73029135158,214.01247905912885,4.41815564747688,"# generated using pymatgen data_HfAl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73543677 _cell_length_b 5.73543677 _cell_length_c 5.73543677 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl7 _chemical_formula_sum 'Hf1 Al7' _cell_volume 133.40880418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.50000000 1.00000000 -0.50000000 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Al Al3 1 0.00000000 1.00000000 -0.50000000 1 Al Al4 1 -0.50000000 0.50000000 0.00000000 1 Al Al5 1 0.00000000 0.50000000 -0.50000000 1 Al Al6 1 -0.50000000 1.00000000 0.00000000 1 Al Al7 1 -0.50000000 1.50000000 -0.50000000 1 " NRe3,agm003188837,0.4423228424717101,392.6159833185511,291.6769771714281,2.115616157307308,"# generated using pymatgen data_Re3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80455030 _cell_length_b 2.80454932 _cell_length_c 7.10061935 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3N _chemical_formula_sum 'Re3 N1' _cell_volume 48.36744303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19818561 1 Re Re1 1 0.33333351 0.66666701 0.80181423 1 Re Re2 1 0.66666672 0.33333345 0.49999992 1 N N3 1 0.66666672 0.33333345 0.00000000 1 " MgAl,agm002160115,0.4256833541559025,273.54891401744914,238.11078396244716,1.4234769500248856,"# generated using pymatgen data_MgAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00353469 _cell_length_b 3.00353469 _cell_length_c 4.19763196 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl _chemical_formula_sum 'Mg1 Al1' _cell_volume 37.86776407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 " S4Y3La,agm003562575,0.5227919005375916,219.1811596501666,180.01740557081337,2.658885535864996,"# generated using pymatgen data_LaY3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55825726 _cell_length_b 5.55825726 _cell_length_c 5.55825726 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY3S4 _chemical_formula_sum 'La1 Y3 S4' _cell_volume 171.71804344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Y Y2 1 0.50000000 0.00000000 0.50000000 1 Y Y3 1 0.50000000 0.50000000 0.00000000 1 S S4 1 0.50000000 0.00000000 0.00000000 1 S S5 1 0.00000000 0.50000000 0.00000000 1 S S6 1 0.00000000 0.00000000 0.50000000 1 S S7 1 0.50000000 0.50000000 0.50000000 1 " N2Zr3,agm003287294,0.52688082861141,414.6177515867569,300.9399482321557,4.583082463734936,"# generated using pymatgen data_Zr3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03537760 _cell_length_b 8.03537666 _cell_length_c 8.03537760 _cell_angle_alpha 23.25253105 _cell_angle_beta 23.25252984 _cell_angle_gamma 23.25253105 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3N2 _chemical_formula_sum 'Zr3 N2' _cell_volume 70.98828219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22286429 0.22286525 0.22286429 1 Zr Zr2 1 0.77713400 0.77713734 0.77713400 1 N N3 1 0.61030350 0.61030612 0.61030350 1 N N4 1 0.38969479 0.38969647 0.38969479 1 " TiNbW,agm001259664,0.6919772761284414,238.11317840452008,206.54551250417316,7.233842992477738,"# generated using pymatgen data_TiNbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51110288 _cell_length_b 4.51110130 _cell_length_c 2.78529025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbW _chemical_formula_sum 'Ti1 Nb1 W1' _cell_volume 49.08698423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32711174 1 Nb Nb1 1 0.33333351 0.66666701 0.69032441 1 W W2 1 0.00000000 0.00000000 0.98256483 1 " TiCr4Zr,agm003195576,0.2860481435207775,314.22077129780075,282.7206117163073,0.084128199665222,"# generated using pymatgen data_ZrTiCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89347908 _cell_length_b 4.89347908 _cell_length_c 4.89347908 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiCr4 _chemical_formula_sum 'Zr1 Ti1 Cr4' _cell_volume 82.85871812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 -0.87445310 1.62481770 -0.37518230 1 Cr Cr3 1 -0.37518230 1.12554690 -0.37518230 1 Cr Cr4 1 -0.37518230 1.62481770 -0.37518230 1 Cr Cr5 1 -0.37518230 1.62481770 -0.87445310 1 " Hf2HgZr3,subst2197980,0.8166315285118946,163.2547175620504,142.62303378997308,7.287467058929707,"# generated using pymatgen data_Hf2Zr3Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14418882 _cell_length_b 3.14418882 _cell_length_c 13.12382603 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Zr3Hg _chemical_formula_sum 'Hf2 Zr3 Hg1' _cell_volume 129.74113833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83067280 1 Hf Hf1 1 0.50000000 0.50000000 0.16932720 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.66349231 1 Zr Zr4 1 0.00000000 0.00000000 0.33650769 1 Hg Hg5 1 0.50000000 0.50000000 0.50000000 1 " InTiV4,subst1309846,1.0081831125574434,240.8539793077541,206.17267836030192,15.483872303060375,"# generated using pymatgen data_TiV4In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01786562 _cell_length_b 5.01786562 _cell_length_c 5.01786562 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV4In _chemical_formula_sum 'Ti1 V4 In1' _cell_volume 89.33920483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62163990 0.62163890 0.13508231 1 V V1 1 0.62163990 0.13508231 0.62163890 1 V V2 1 0.62163990 0.62163890 0.62163890 1 V V3 1 0.13508331 0.62163890 0.62163890 1 Ti Ti4 1 0.25000000 0.25000000 0.25000000 1 In In5 1 0.00000000 0.00000000 0.00000000 1 " Ti2NbIn,agm001116460,0.6179515211404283,229.18071966454332,195.31567777780884,5.024402967612412,"# generated using pymatgen data_Ti2NbIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33170076 _cell_length_b 3.33170076 _cell_length_c 6.40867967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbIn _chemical_formula_sum 'Ti2 Nb1 In1' _cell_volume 71.13781818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77387403 1 Ti Ti1 1 0.00000000 0.00000000 0.22612602 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 " AlTiV4,subst1307024,2.037115622080758,196.93860452036577,161.15497432728668,28.075836678023155,"# generated using pymatgen data_TiAlV4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94345932 _cell_length_b 4.94345932 _cell_length_c 4.94345932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlV4 _chemical_formula_sum 'Ti1 Al1 V4' _cell_volume 85.42360499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.62291716 0.62291616 0.13124951 1 V V3 1 0.62291716 0.13124951 0.62291616 1 V V4 1 0.62291716 0.62291616 0.62291616 1 V V5 1 0.13125051 0.62291616 0.62291616 1 " TiTaOs2,agm002746586,0.6861059200989418,224.44799833716965,196.51074379060887,6.732619749197944,"# generated using pymatgen data_TaTiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39836001 _cell_length_b 4.39836001 _cell_length_c 4.39836001 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiOs2 _chemical_formula_sum 'Ta1 Ti1 Os2' _cell_volume 60.16685669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " MoTa3,agm003165304,0.6732488322526413,195.5177870645366,167.8805529442544,5.479982523073276,"# generated using pymatgen data_Ta3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57204293 _cell_length_b 4.57204293 _cell_length_c 3.24110751 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Mo _chemical_formula_sum 'Ta3 Mo1' _cell_volume 67.75073888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Ta Ta1 1 0.00000000 0.50000000 0.50000028 1 Ta Ta2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " ZnNb,agm002032765,0.4548438615802679,216.27098454870037,179.96831207751134,1.4882018113458673,"# generated using pymatgen data_NbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82232642 _cell_length_b 2.82232642 _cell_length_c 3.89703728 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn _chemical_formula_sum 'Nb1 Zn1' _cell_volume 31.04195349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 " Mo2TcW,agm003183404,0.6389853768551272,250.7631661600957,235.98503046610736,6.663727421249642,"# generated using pymatgen data_TcMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17584427 _cell_length_b 5.17584427 _cell_length_c 5.17584427 _cell_angle_alpha 50.22273343 _cell_angle_beta 62.72188223 _cell_angle_gamma 35.06454993 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2W _chemical_formula_sum 'Tc1 Mo2 W1' _cell_volume 60.54585839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999965 0.00000035 1 Mo Mo1 1 0.74543454 0.99999965 0.74543489 1 Mo Mo2 1 0.25456550 0.00000000 0.25456550 1 W W3 1 0.00000000 0.50000000 0.50000000 1 " ScTiOs2,agm001224225,0.2995154975801734,267.9172268796628,224.855971987744,0.1079646888154958,"# generated using pymatgen data_ScTiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40687772 _cell_length_b 4.40687772 _cell_length_c 3.11358250 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiOs2 _chemical_formula_sum 'Sc1 Ti1 Os2' _cell_volume 60.46755088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Ti Ti1 1 0.00000000 0.00000000 0.50000014 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 " ScTiZn6,agm003771450,0.3629601420680614,217.70863503116647,170.6949149676408,0.3971558620872234,"# generated using pymatgen data_ScTiZn6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65073891 _cell_length_b 5.65073694 _cell_length_c 4.28757726 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiZn6 _chemical_formula_sum 'Sc1 Ti1 Zn6' _cell_volume 118.56400786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.98586813 0.49293427 0.00000000 1 Zn Zn3 1 0.50706602 0.01413204 0.00000000 1 Zn Zn4 1 0.50706613 0.49293427 0.00000000 1 Zn Zn5 1 0.33647310 0.16823660 0.49999987 1 Zn Zn6 1 0.83176363 0.66352727 0.49999987 1 Zn Zn7 1 0.83176350 0.16823660 0.49999987 1 " NiZn3,agm003165428,0.2486160034002108,201.85325593704343,178.404481619046,0.0087401235820017,"# generated using pymatgen data_Zn3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58074031 _cell_length_b 4.58074031 _cell_length_c 4.58074031 _cell_angle_alpha 67.91844492 _cell_angle_beta 46.53092295 _cell_angle_gamma 46.53092295 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Ni _chemical_formula_sum 'Zn3 Ni1' _cell_volume 49.75373170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 -0.24999995 1 Zn Zn1 1 -0.50000000 0.75000005 0.25000005 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.50000005 0.50000005 1 " TiCo2Ge,agm002358386,0.3423173912761481,252.2745397624975,223.69165744307855,0.3415250346425258,"# generated using pymatgen data_TiCo2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25256280 _cell_length_b 4.25256280 _cell_length_c 4.25256280 _cell_angle_alpha 78.03378172 _cell_angle_beta 52.86698524 _cell_angle_gamma 52.86698524 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCo2Ge _chemical_formula_sum 'Ti1 Co2 Ge1' _cell_volume 47.36317527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.25000000 -0.25000000 1 Co Co2 1 -0.50000000 0.75000000 0.25000000 1 Ge Ge3 1 0.00000000 0.50000000 0.50000000 1 " ScGa2Lu,agm001136521,0.3128269487866161,186.4742131045995,144.27255699210633,0.10455919755179,"# generated using pymatgen data_LuScGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38304153 _cell_length_b 3.38304153 _cell_length_c 6.71506680 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuScGa2 _chemical_formula_sum 'Lu1 Sc1 Ga2' _cell_volume 76.85373829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Ga Ga2 1 0.00000000 0.00000000 0.76185871 1 Ga Ga3 1 0.00000000 0.00000000 0.23814108 1 " GeRh7,agm003299644,0.4126960411579089,241.88638575448485,221.2990284296108,1.1221840065151765,"# generated using pymatgen data_GeRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35430037 _cell_length_b 5.35430037 _cell_length_c 5.35430037 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeRh7 _chemical_formula_sum 'Ge1 Rh7' _cell_volume 108.54084443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 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 " BeSiRh2,agm002647170,0.2484875930821011,313.9070134502702,240.7961542647116,0.0117109866005454,"# generated using pymatgen data_BeSiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01615456 _cell_length_b 4.01615456 _cell_length_c 4.01615456 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiRh2 _chemical_formula_sum 'Be1 Si1 Rh2' _cell_volume 45.80535547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 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 " P2NiMo,agm003263185,0.2994841500109451,330.4660089303451,267.75837864405133,0.1284558228742645,"# generated using pymatgen data_NiMoP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30886835 _cell_length_b 3.30886720 _cell_length_c 11.06241383 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMoP2 _chemical_formula_sum 'Ni2 Mo2 P4' _cell_volume 104.89126117 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 0.50000006 1 Mo Mo2 1 0.00000000 0.00000000 0.25000003 1 Mo Mo3 1 0.00000000 0.00000000 0.75000009 1 P P4 1 0.66666672 0.33333345 0.11109252 1 P P5 1 0.33333351 0.66666701 0.61109258 1 P P6 1 0.33333351 0.66666701 0.88890760 1 P P7 1 0.66666672 0.33333345 0.38890754 1 " Ti3Pt,agm003263651,0.6647951456771183,253.956430209925,219.13006503109557,6.916572629616657,"# generated using pymatgen data_Ti3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98119004 _cell_length_b 4.98119004 _cell_length_c 4.98119004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Pt _chemical_formula_sum 'Ti6 Pt2' _cell_volume 123.59455373 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.50000000 1 Ti Ti1 1 0.00000000 0.75000000 0.50000000 1 Ti Ti2 1 0.25000000 0.50000000 0.00000000 1 Ti Ti3 1 0.75000000 0.50000000 0.00000000 1 Ti Ti4 1 0.50000000 0.00000000 0.25000000 1 Ti Ti5 1 0.50000000 0.00000000 0.75000000 1 Pt Pt6 1 0.50000000 0.50000000 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " TiTc3Hf2,agm003436020,0.4344570228744156,242.17318266545644,218.35288395206337,1.446880563769733,"# generated using pymatgen data_Hf2TiTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17847803 _cell_length_b 3.17847803 _cell_length_c 9.52366101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TiTc3 _chemical_formula_sum 'Hf2 Ti1 Tc3' _cell_volume 96.21490523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82913594 1 Hf Hf1 1 0.50000000 0.50000000 0.17086406 1 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.65668395 1 Tc Tc5 1 0.00000000 0.00000000 0.34331608 1 " CTi2,agm003160834,0.2874403336222643,467.951680574741,353.97149226915406,0.1111284447328631,"# generated using pymatgen data_Ti2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08325815 _cell_length_b 5.08325797 _cell_length_c 5.08325815 _cell_angle_alpha 34.95555334 _cell_angle_beta 34.95556368 _cell_angle_gamma 34.95555334 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2C _chemical_formula_sum 'Ti2 C1' _cell_volume 38.49519691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24600092 0.24600092 0.24600092 1 Ti Ti1 1 0.75399887 0.75399887 0.75399887 1 C C2 1 0.49999989 0.49999989 0.49999989 1 " LiScRhSn,agm001335457,0.358884060060834,251.0782006165283,203.37421664060923,0.437771585869105,"# generated using pymatgen data_LiScSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52716975 _cell_length_b 4.52716975 _cell_length_c 4.52716975 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScSnRh _chemical_formula_sum 'Li1 Sc1 Sn1 Rh1' _cell_volume 65.60929040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " Y3La,agm003164922,0.7806889721227406,122.13907273389457,109.04674955020675,5.0615158222000005,"# generated using pymatgen data_LaY3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57779991 _cell_length_b 4.99533497 _cell_length_c 7.11712775 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY3 _chemical_formula_sum 'La1 Y3' _cell_volume 127.19950660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.49999993 0.74563812 1 Y Y2 1 0.00000000 0.00000000 0.50000005 1 Y Y3 1 0.50000000 0.49999993 0.25436193 1 " TiMo2,agm003294455,0.3832485314893524,291.39635833135424,263.9974538442136,0.8724056285234908,"# generated using pymatgen data_TiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23259573 _cell_length_b 5.23259573 _cell_length_c 5.23259573 _cell_angle_alpha 49.75597224 _cell_angle_beta 34.61151697 _cell_angle_gamma 34.61151697 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMo2 _chemical_formula_sum 'Ti1 Mo2' _cell_volume 46.00511140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.67254442 0.67254442 1 Mo Mo2 1 0.00000000 0.32745577 0.32745577 1 " Al2ZrPd,agm001148699,0.2672768172480825,254.9555182252343,197.68597622708265,0.0264562266919719,"# generated using pymatgen data_ZrAl2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03209227 _cell_length_b 3.03209227 _cell_length_c 7.10266401 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl2Pd _chemical_formula_sum 'Zr1 Al2 Pd1' _cell_volume 65.29893484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Al Al1 1 0.00000000 0.00000000 0.78700092 1 Al Al2 1 0.00000000 0.00000000 0.21299921 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " Ti3Mn2Cd,agm002383804,0.5793912253719449,261.5933900522526,220.27095523984684,4.64722754590938,"# generated using pymatgen data_Ti3Mn2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97995667 _cell_length_b 2.97995667 _cell_length_c 9.86448799 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn2Cd _chemical_formula_sum 'Ti3 Mn2 Cd1' _cell_volume 87.59805181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71263597 1 Ti Ti2 1 0.00000000 0.00000000 0.28736397 1 Mn Mn3 1 0.50000000 0.50000000 0.84574043 1 Mn Mn4 1 0.50000000 0.50000000 0.15425951 1 Cd Cd5 1 0.50000000 0.50000000 0.49999997 1 " H4Ti2Rh,agm002153521,0.292766718832589,662.7199288275359,329.8879385380078,0.1258751201377465,"# generated using pymatgen data_Ti2H4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67409360 _cell_length_b 6.67409360 _cell_length_c 6.67409360 _cell_angle_alpha 35.76886784 _cell_angle_beta 25.08352049 _cell_angle_gamma 25.08352049 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H4Rh _chemical_formula_sum 'Ti2 H4 Rh1' _cell_volume 53.36432773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65117947 0.65117947 1 Ti Ti1 1 0.00000000 0.34882073 0.34882073 1 H H2 1 0.00000000 0.13348470 0.13348470 1 H H3 1 0.00000000 0.86651553 0.86651553 1 H H4 1 -0.50000000 0.75000005 0.25000005 1 H H5 1 0.50000000 0.25000005 -0.24999995 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 " Rh5W,agm003204144,0.402326657457763,259.8033793200356,242.38699801566537,1.0670314435699375,"# generated using pymatgen data_Rh5W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69860730 _cell_length_b 4.69860565 _cell_length_c 4.32610641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh5W _chemical_formula_sum 'Rh5 W1' _cell_volume 82.71150519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66449200 0.00000000 0.00000000 1 Rh Rh1 1 0.33550811 0.33550821 0.00000000 1 Rh Rh2 1 0.00000012 0.66449225 0.00000000 1 Rh Rh3 1 0.66666672 0.33333345 0.49999989 1 Rh Rh4 1 0.33333351 0.66666701 0.49999989 1 W W5 1 0.00000000 0.00000000 0.49999989 1 " HMgZr3,agm002496906,0.4079936589204418,301.308791818115,204.7574656421377,0.9776602046767402,"# generated using pymatgen data_MgZr3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45012685 _cell_length_b 4.45012685 _cell_length_c 4.45012685 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr3H _chemical_formula_sum 'Mg1 Zr3 H1' _cell_volume 88.12866084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Si2Sc2La,agm002945593,0.2996634650369826,285.3607307796647,247.92393955526333,0.1195980499007954,"# generated using pymatgen data_La(ScSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64584426 _cell_length_b 6.64584426 _cell_length_c 6.64584426 _cell_angle_alpha 54.50399755 _cell_angle_beta 37.78428625 _cell_angle_gamma 37.78428625 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(ScSi)2 _chemical_formula_sum 'La1 Sc2 Si2' _cell_volume 109.42925504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.50000000 0.75000007 0.25000007 1 Sc Sc2 1 0.50000000 0.25000007 -0.24999993 1 Si Si3 1 0.00000000 0.60296052 0.60296052 1 Si Si4 1 0.00000000 0.39703981 0.39703981 1 " ScTiHf,agm001259650,0.5199253899451003,205.8062986406265,159.02849129665088,2.3028879957030983,"# generated using pymatgen data_HfScTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76300340 _cell_length_b 4.76300173 _cell_length_c 3.05676222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScTi _chemical_formula_sum 'Hf1 Sc1 Ti1' _cell_volume 60.05564961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 1 Sc Sc1 1 0.66666672 0.33333345 0.00000000 1 Ti Ti2 1 0.33333351 0.66666701 0.00000000 1 " CaNi4Y,agm003204416,0.1894795070967363,232.27546558290535,209.9802997604013,2.155202136287768e-05,"# generated using pymatgen data_CaYNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99237687 _cell_length_b 4.99237687 _cell_length_c 4.99237687 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYNi4 _chemical_formula_sum 'Ca1 Y1 Ni4' _cell_volume 87.98468613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.37494960 1.62505040 -0.37494960 1 Ni Ni3 1 -0.37494960 1.62505040 -0.87515120 1 Ni Ni4 1 -0.37494960 1.12484880 -0.37494960 1 Ni Ni5 1 -0.87515120 1.62505040 -0.37494960 1 " AlRh2In,agm003191189,0.2618668989275715,203.8065661064857,147.27015233154242,0.01510333593257,"# generated using pymatgen data_AlInRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98500978 _cell_length_b 2.98500978 _cell_length_c 6.60558487 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlInRh2 _chemical_formula_sum 'Al1 In1 Rh2' _cell_volume 58.85763330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 In In1 1 0.50000000 0.50000000 0.50000005 1 Rh Rh2 1 0.00000000 0.00000000 0.77669336 1 Rh Rh3 1 0.00000000 0.00000000 0.22330677 1 " Si2Ni2Y,agm002945981,0.3062830666096778,316.7793030745103,252.12005074721912,0.1502748514593512,"# generated using pymatgen data_Y(SiNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46579366 _cell_length_b 5.46579366 _cell_length_c 5.46579366 _cell_angle_alpha 61.16311982 _cell_angle_beta 42.16977715 _cell_angle_gamma 42.16977715 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(SiNi)2 _chemical_formula_sum 'Y1 Si2 Ni2' _cell_volume 72.77441258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.62793910 0.62793910 1 Si Si2 1 0.00000000 0.37206057 0.37206057 1 Ni Ni3 1 -0.50000000 0.74999992 0.24999992 1 Ni Ni4 1 0.50000000 0.24999992 -0.25000008 1 " LiAl7,agm003299767,0.38226995811434,342.36871620571804,311.17142922577915,1.0121397216924632,"# generated using pymatgen data_LiAl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66799071 _cell_length_b 5.66799071 _cell_length_c 5.66799071 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl7 _chemical_formula_sum 'Li1 Al7' _cell_volume 128.75745731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.50000000 1.00000000 -0.50000000 1 Al Al2 1 0.00000000 1.00000000 -0.50000000 1 Al Al3 1 -0.50000000 1.00000000 0.00000000 1 Al Al4 1 0.00000000 0.50000000 -0.50000000 1 Al Al5 1 -0.50000000 0.50000000 0.00000000 1 Al Al6 1 0.00000000 0.50000000 0.00000000 1 Al Al7 1 -0.50000000 1.50000000 -0.50000000 1 " Nb5W3,agm003290401,0.4480343835621425,236.43243015271648,203.37369180131705,1.5662464919402568,"# generated using pymatgen data_Nb5W3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21683438 _cell_length_b 3.21683438 _cell_length_c 12.94359902 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5W3 _chemical_formula_sum 'Nb5 W3' _cell_volume 133.94066611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24590792 1 Nb Nb1 1 0.50000000 0.50000000 0.62242932 1 Nb Nb2 1 0.50000000 0.50000000 0.37757078 1 Nb Nb3 1 0.00000000 0.00000000 0.75409221 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 0.50000000 0.50000000 0.12468771 1 W W6 1 0.50000000 0.50000000 0.87531242 1 W W7 1 0.00000000 0.00000000 0.50000005 1 " Al3LaAu,agm003194272,0.2115531725308639,264.6540023487004,189.7647519448277,0.0004391810293367,"# generated using pymatgen data_LaAl3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22818371 _cell_length_b 6.22818371 _cell_length_c 6.22818371 _cell_angle_alpha 59.04632361 _cell_angle_beta 40.78444313 _cell_angle_gamma 40.78444313 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl3Au _chemical_formula_sum 'La1 Al3 Au1' _cell_volume 102.09620681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.98961973 0.98961973 1 Al Al1 1 0.00000000 0.39890892 0.39890892 1 Al Al2 1 -0.50000000 0.74978945 0.24978945 1 Al Al3 1 0.50000000 0.24978941 -0.25021059 1 Au Au4 1 0.00000000 0.62789275 0.62789275 1 " CZr3Hg,agm002434823,0.4375921582760722,268.4436878902537,158.16135892802748,1.0896604380701973,"# generated using pymatgen data_Zr3HgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50881207 _cell_length_b 4.50881207 _cell_length_c 4.50881207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3HgC _chemical_formula_sum 'Zr3 Hg1 C1' _cell_volume 91.66138222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " MnTcTa2,agm003192784,0.1385594608428609,294.1928108591932,260.0595419729482,1.5055214011928545e-15,"# generated using pymatgen data_Ta2MnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09375306 _cell_length_b 3.09375306 _cell_length_c 6.18071223 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnTc _chemical_formula_sum 'Ta2 Mn1 Tc1' _cell_volume 59.15750020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74330530 1 Ta Ta1 1 0.00000000 0.00000000 0.25669465 1 Mn Mn2 1 0.50000000 0.50000000 0.49999995 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " RuRe3,agm003163091,0.6017310972535148,225.32027311050865,208.96785825038248,4.9515922963269325,"# generated using pymatgen data_Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74372456 _cell_length_b 2.74372360 _cell_length_c 8.73612325 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Ru _chemical_formula_sum 'Re3 Ru1' _cell_volume 56.95478314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75312484 1 Re Re1 1 0.00000000 0.00000000 0.24687526 1 Re Re2 1 0.33333351 0.66666701 0.50000003 1 Ru Ru3 1 0.33333351 0.66666701 0.00000000 1 " H2VNb,agm002836515,0.3104727163503114,636.599693104586,300.0308237975607,0.2031429878102268,"# generated using pymatgen data_NbVH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65373360 _cell_length_b 4.65373360 _cell_length_c 4.65373360 _cell_angle_alpha 90.60167677 _cell_angle_beta 60.34676813 _cell_angle_gamma 60.34676813 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVH2 _chemical_formula_sum 'Nb2 V2 H4' _cell_volume 71.63644004 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 -0.50000000 0.74999993 0.24999993 1 V V2 1 0.00000000 0.49999986 0.49999986 1 V V3 1 0.50000000 0.24999993 -0.25000007 1 H H4 1 0.47325530 0.37500000 -0.59825530 1 H H5 1 -0.47325530 0.87499986 0.84825516 1 H H6 1 -0.02674470 0.15174470 -0.37500000 1 H H7 1 0.02674470 0.59825523 0.12499993 1 " TiCoZr,agm003602202,0.4608165322924012,219.88489180937808,181.8841186386982,1.596858026713296,"# generated using pymatgen data_ZrTiCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06614158 _cell_length_b 4.06614158 _cell_length_c 5.95636068 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiCo _chemical_formula_sum 'Zr2 Ti2 Co2' _cell_volume 98.47953286 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12527177 1 Zr Zr1 1 0.50000000 0.00000000 0.87472823 1 Ti Ti2 1 0.00000000 0.00000000 0.50000000 1 Ti Ti3 1 0.50000000 0.50000000 0.50000000 1 Co Co4 1 0.00000000 0.50000000 0.72159840 1 Co Co5 1 0.50000000 0.00000000 0.27840160 1 " Li5Zn2,agm003288460,0.6000482158582109,262.20713838721235,171.92866588917406,4.0650441306585385,"# generated using pymatgen data_Li5Zn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07531146 _cell_length_b 7.07531173 _cell_length_c 7.07531146 _cell_angle_alpha 36.05278940 _cell_angle_beta 36.05277878 _cell_angle_gamma 36.05278940 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Zn2 _chemical_formula_sum 'Li5 Zn2' _cell_volume 109.73864906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93536953 0.93536953 0.93536953 1 Li Li1 1 0.22444798 0.22444798 0.22444798 1 Li Li2 1 0.49999996 0.49999996 0.49999996 1 Li Li3 1 0.77555198 0.77555198 0.77555198 1 Li Li4 1 0.06463043 0.06463043 0.06463043 1 Zn Zn5 1 0.35580957 0.35580957 0.35580957 1 Zn Zn6 1 0.64419039 0.64419039 0.64419039 1 " HZr2NbHg,agm001614016,0.6521869836315647,246.02941004325007,169.8490431949474,5.113839001774162,"# generated using pymatgen data_Zr2NbHgH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50503480 _cell_length_b 4.50503480 _cell_length_c 4.00331809 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbHgH _chemical_formula_sum 'Zr2 Nb1 Hg1 H1' _cell_volume 81.24869599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999989 1 Hg Hg3 1 0.50000000 0.50000000 0.49999989 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MoTiV2,subst1309792,1.2080038932816932,234.8839690121117,200.07472949988545,19.615301859827525,"# generated using pymatgen data_TiV2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04583581 _cell_length_b 4.32696502 _cell_length_c 4.32696502 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Mo _chemical_formula_sum 'Ti1 V2 Mo1' _cell_volume 57.02604563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.00000000 1 " NbWRe2,agm001217121,0.6331853687120776,216.4578092048344,198.47589486727276,5.466942456121829,"# generated using pymatgen data_NbRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44934313 _cell_length_b 4.44934313 _cell_length_c 3.13778356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRe2W _chemical_formula_sum 'Nb1 Re2 W1' _cell_volume 62.11761657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Re Re1 1 0.00000000 0.50000000 0.00000000 1 Re Re2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.49999986 1 " GaZrPd,agm001267704,0.818813921238576,157.2629908784073,131.0562021970461,6.747241408292764,"# generated using pymatgen data_ZrGaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43220414 _cell_length_b 4.43220259 _cell_length_c 2.94293923 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaPd _chemical_formula_sum 'Zr1 Ga1 Pd1' _cell_volume 50.06696136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ga Ga1 1 0.33333351 0.66666701 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 " VMn2Ta,agm001100362,0.1570335899301806,342.9786501800475,308.31533083302736,2.303013324088789e-09,"# generated using pymatgen data_TaMn2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15445551 _cell_length_b 4.15445551 _cell_length_c 4.15445551 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn2V _chemical_formula_sum 'Ta1 Mn2 V1' _cell_volume 50.70226247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V3 1 0.00000000 0.00000000 0.00000000 1 " Ti2MnNi,agm001228256,0.3636576345727433,269.8135581956334,229.3830371631141,0.5403665042487069,"# generated using pymatgen data_Ti2MnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13001327 _cell_length_b 4.13001327 _cell_length_c 3.00771107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnNi _chemical_formula_sum 'Ti2 Mn1 Ni1' _cell_volume 51.30255652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 0.00000000 0.00000000 0.49999973 1 Ni Ni3 1 0.50000000 0.50000000 0.49999973 1 " TiCr4W,agm001186150,0.6453234126295524,306.26025134999145,268.8084882355392,7.821055185323846,"# generated using pymatgen data_TiCr4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77356333 _cell_length_b 4.77356333 _cell_length_c 4.77356333 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCr4W _chemical_formula_sum 'Ti1 Cr4 W1' _cell_volume 76.91535846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87455750 1.62485250 -0.37514750 1 Cr Cr2 1 -0.37514750 1.12544250 -0.37514750 1 Cr Cr3 1 -0.37514750 1.62485250 -0.87455750 1 Cr Cr4 1 -0.37514750 1.62485250 -0.37514750 1 W W5 1 -0.75000000 2.25000000 -0.75000000 1 " NbWRe2,agm001146202,0.6133089333017953,220.2113422185972,201.76887289766825,5.065409871951964,"# generated using pymatgen data_NbRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14050322 _cell_length_b 3.14050322 _cell_length_c 6.30117474 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRe2W _chemical_formula_sum 'Nb1 Re2 W1' _cell_volume 62.14697704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.00000000 0.00000000 0.74614199 1 Re Re2 1 0.00000000 0.00000000 0.25385786 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " HCrMo2Pt,agm001617394,0.5111038181092342,319.8249644463855,238.2524753385024,3.2331029834254625,"# generated using pymatgen data_CrMo2HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90808428 _cell_length_b 3.90808428 _cell_length_c 3.84118179 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMo2HPt _chemical_formula_sum 'Cr1 Mo2 H1 Pt1' _cell_volume 58.66684095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 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 Pt Pt4 1 0.50000000 0.50000000 0.50000000 1 " ZrRh2Au,agm002385256,0.2566533890196922,203.0762769082719,187.01921597011577,0.0145566302115056,"# generated using pymatgen data_ZrRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06320941 _cell_length_b 4.06320941 _cell_length_c 3.79345700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRh2Au _chemical_formula_sum 'Zr1 Rh2 Au1' _cell_volume 62.62872571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Rh Rh2 1 0.50000000 0.00000000 0.49999989 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 " MoTaW2,agm003192811,0.2054842594480177,253.21717169764472,232.7966427139664,0.0002626376693112,"# generated using pymatgen data_TaMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48960796 _cell_length_b 4.48960796 _cell_length_c 4.48960796 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMoW2 _chemical_formula_sum 'Ta1 Mo1 W2' _cell_volume 63.98972754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 -0.50000000 1.50000000 -0.50000000 1 W W2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " SiZnLa,agm003161201,0.6492948952627023,178.95472884147443,131.77370759791333,3.9155077317787694,"# generated using pymatgen data_LaZnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17459645 _cell_length_b 4.17459499 _cell_length_c 4.32114565 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZnSi _chemical_formula_sum 'La1 Zn1 Si1' _cell_volume 65.21662686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Zn Zn1 1 0.33333351 0.66666701 0.00000000 1 Si Si2 1 0.66666672 0.33333345 0.00000000 1 " HMoRu2Tc,subst657157,0.7102589479901712,289.3908737702272,215.7149982880073,8.095427055377206,"# generated using pymatgen data_TcMoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84177331 _cell_length_b 3.84177331 _cell_length_c 3.93078520 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoHRu2 _chemical_formula_sum 'Tc1 Mo1 Ru2 H1' _cell_volume 58.01533217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " N2ZrHf,agm002291077,0.6883998502945967,455.5086847312615,327.1636957312445,11.360679779260847,"# generated using pymatgen data_HfZrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55334038 _cell_length_b 5.55334053 _cell_length_c 5.55334038 _cell_angle_alpha 33.49518136 _cell_angle_beta 33.49517316 _cell_angle_gamma 33.49518136 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrN2 _chemical_formula_sum 'Hf1 Zr1 N2' _cell_volume 46.45474103 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 0.49999979 0.49999979 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 0.24671204 0.24671204 0.24671204 1 N N3 1 0.75328754 0.75328754 0.75328754 1 " Al2SiTi,agm002327335,0.3209583816984263,346.683787675903,308.8494687267507,0.2803843715574168,"# generated using pymatgen data_TiAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01221020 _cell_length_b 5.01221020 _cell_length_c 5.01221020 _cell_angle_alpha 63.16387420 _cell_angle_beta 43.47121371 _cell_angle_gamma 43.47121371 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Si _chemical_formula_sum 'Ti1 Al2 Si1' _cell_volume 58.84321019 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999996 -0.25000004 1 Al Al2 1 -0.50000000 0.74999996 0.24999996 1 Si Si3 1 0.00000000 0.49999996 0.49999996 1 " PZr2Sn,agm005110582,0.353949192268239,219.36942570288304,141.50926224069502,0.2766510754797263,"# generated using pymatgen data_Zr2SnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70920037 _cell_length_b 7.70920059 _cell_length_c 7.70920037 _cell_angle_alpha 26.82311923 _cell_angle_beta 26.82310903 _cell_angle_gamma 26.82311923 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2SnP _chemical_formula_sum 'Zr2 Sn1 P1' _cell_volume 82.26638009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.06636982 0.06636982 0.06636982 1 Zr Zr1 1 0.26740788 0.26740788 0.26740788 1 Sn Sn2 1 0.49914901 0.49914901 0.49914901 1 P P3 1 0.66704710 0.66704710 0.66704710 1 " Al3Ti3Co2,agm002251521,0.2996103517705232,309.83936683757975,281.6106251126206,0.1355678684854898,"# generated using pymatgen data_Ti3Al3Co2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69332544 _cell_length_b 6.69332310 _cell_length_c 2.94619436 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al3Co2 _chemical_formula_sum 'Ti3 Al3 Co2' _cell_volume 114.30775793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.57815834 0.57815848 0.50000045 1 Ti Ti1 1 0.42184180 0.00000000 0.50000045 1 Ti Ti2 1 0.00000009 0.42184198 0.50000045 1 Al Al3 1 0.23465206 0.23465212 0.00000000 1 Al Al4 1 0.76534810 0.00000000 0.00000000 1 Al Al5 1 0.00000023 0.76534846 0.00000000 1 Co Co6 1 0.66666672 0.33333345 0.00000000 1 Co Co7 1 0.33333351 0.66666701 0.00000000 1 " Nb2SnZr,subst1341899,0.9075643476364572,163.87558361660626,91.9353804918221,5.832639789725349,"# generated using pymatgen data_ZrNb2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78334724 _cell_length_b 4.49294992 _cell_length_c 4.49294992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Sn _chemical_formula_sum 'Zr1 Nb2 Sn1' _cell_volume 76.37291349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn2 1 0.50000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 " AlGaRu2,agm001121234,0.3853197657672912,222.92027167061653,191.00006916924764,0.652811669210322,"# generated using pymatgen data_AlGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98527120 _cell_length_b 2.98527120 _cell_length_c 5.96072085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaRu2 _chemical_formula_sum 'Al1 Ga1 Ru2' _cell_volume 53.12101515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Ga Ga1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.00000000 0.74924921 1 Ru Ru3 1 0.00000000 0.00000000 0.25075079 1 " Ti2InRe,agm001116724,0.2176839902583861,294.08633276797354,252.17332808410023,0.0011125540261444,"# generated using pymatgen data_Ti2InRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18325227 _cell_length_b 3.18325227 _cell_length_c 6.51952347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InRe _chemical_formula_sum 'Ti2 In1 Re1' _cell_volume 66.06295068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78227531 1 Ti Ti1 1 0.00000000 0.00000000 0.21772454 1 In In2 1 0.50000000 0.50000000 0.49999995 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " TiTcTaIr,agm001293561,0.7865730906024875,201.4261407566277,165.6759470967175,7.842336986332823,"# generated using pymatgen data_TaTiTcIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40572060 _cell_length_b 4.40572060 _cell_length_c 4.40572060 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiTcIr _chemical_formula_sum 'Ta1 Ti1 Tc1 Ir1' _cell_volume 60.46942745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.25000000 0.25000000 0.25000000 1 Ir Ir3 1 0.75000000 0.75000000 0.75000000 1 " Al2TiAu,agm001196553,0.2348243209987291,274.3801389838377,208.6944103424245,0.0040359422208113,"# generated using pymatgen data_TiAl2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03849101 _cell_length_b 4.03849101 _cell_length_c 3.80700874 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Au _chemical_formula_sum 'Ti1 Al2 Au1' _cell_volume 62.09006504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.00000000 0.00000000 0.50000021 1 " Ta4TiZr,subst1343220,2.0136195601156524,111.3189981485358,82.59835564009893,14.48258836020324,"# generated using pymatgen data_ZrTa4Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44567374 _cell_length_b 5.44567374 _cell_length_c 5.44567374 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTa4Ti _chemical_formula_sum 'Zr1 Ta4 Ti1' _cell_volume 114.19309884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.25000000 0.25000000 0.25000000 1 Ta Ta2 1 0.62492661 0.62492561 0.12522316 1 Ta Ta3 1 0.62492661 0.12522316 0.62492561 1 Ta Ta4 1 0.62492661 0.62492561 0.62492561 1 Ta Ta5 1 0.12522416 0.62492561 0.62492561 1 " Si2TcRu,agm003633246,0.6602730660361611,265.4495234994816,217.8958484516737,6.762285114247294,"# generated using pymatgen data_Si2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13798797 _cell_length_b 4.13798797 _cell_length_c 2.92122088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2TcRu _chemical_formula_sum 'Si2 Tc1 Ru1' _cell_volume 50.01990273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.50000000 0.00000000 1 Si Si1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.50000028 1 Ru Ru3 1 0.50000000 0.50000000 0.50000028 1 " SiNbTc2,agm002739831,0.3191288070566216,292.3749417103552,266.7103874660757,0.230419702053983,"# generated using pymatgen data_NbSiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32057036 _cell_length_b 4.32057036 _cell_length_c 4.32057036 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSiTc2 _chemical_formula_sum 'Nb1 Si1 Tc2' _cell_volume 57.03064024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " RuPt,agm003190246,0.5433115771886586,220.97986036481595,186.85983189446608,3.173001057958187,"# generated using pymatgen data_RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73065335 _cell_length_b 2.73065240 _cell_length_c 8.81924574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPt _chemical_formula_sum 'Ru2 Pt2' _cell_volume 56.95016879 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.38610319 1 Ru Ru1 1 0.66666672 0.33333345 0.61389690 1 Pt Pt2 1 0.33333351 0.66666701 0.86577391 1 Pt Pt3 1 0.66666672 0.33333345 0.13422616 1 " ScZn2Rh3,agm003434338,0.1762690727198136,216.8112614111579,187.17542926544215,1.1587136988999714e-06,"# generated using pymatgen data_ScZn2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31208621 _cell_length_b 4.31208470 _cell_length_c 5.22250128 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn2Rh3 _chemical_formula_sum 'Sc1 Zn2 Rh3' _cell_volume 84.09764885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.66666672 0.33333345 0.32630954 1 Zn Zn2 1 0.33333351 0.66666701 0.67369062 1 Rh Rh3 1 0.00000000 0.00000000 0.50000008 1 Rh Rh4 1 0.66666672 0.33333345 0.81780468 1 Rh Rh5 1 0.33333351 0.66666701 0.18219549 1 " CuPd2Hf,agm002146691,0.1573212795140545,195.336923324816,175.1510729781008,1.5020037843901522e-09,"# generated using pymatgen data_HfCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76524675 _cell_length_b 4.76524675 _cell_length_c 4.76524675 _cell_angle_alpha 71.35599872 _cell_angle_beta 48.71205902 _cell_angle_gamma 48.71205902 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCuPd2 _chemical_formula_sum 'Hf1 Cu1 Pd2' _cell_volume 59.79782542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999975 0.49999975 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.50000000 0.74999990 0.24999990 1 Pd Pd3 1 0.50000000 0.24999990 -0.25000010 1 " CMgRh3,agm002140172,0.2636224013942602,308.09972203157776,212.1137308980614,0.0237677239405379,"# generated using pymatgen data_MgRh3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01884319 _cell_length_b 4.01884319 _cell_length_c 4.01884319 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRh3C _chemical_formula_sum 'Mg1 Rh3 C1' _cell_volume 64.90874051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 C C4 1 0.50000000 0.50000000 0.50000000 1 " TiVGa2,agm003614678,0.2932593032699782,293.6500952929047,255.26127426509865,0.0989797712472814,"# generated using pymatgen data_TiVGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68455937 _cell_length_b 2.68455937 _cell_length_c 7.90847835 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVGa2 _chemical_formula_sum 'Ti1 V1 Ga2' _cell_volume 56.99528847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.50000000 1 Ga Ga2 1 0.50000000 0.50000000 0.25828115 1 Ga Ga3 1 0.50000000 0.50000000 0.74171885 1 " Cr4NbHf,agm001173519,0.3107602067794794,323.7717473387091,290.98658396476026,0.1983554055038694,"# generated using pymatgen data_HfNbCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90418638 _cell_length_b 4.90418638 _cell_length_c 4.90418638 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbCr4 _chemical_formula_sum 'Hf1 Nb1 Cr4' _cell_volume 83.40381229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 -0.87560110 1.62520050 -0.37479970 1 Cr Cr3 1 -0.37479970 1.12439910 -0.37479970 1 Cr Cr4 1 -0.37479970 1.62520050 -0.87560110 1 Cr Cr5 1 -0.37479970 1.62520050 -0.37479970 1 " B2CCaNi2,agm002136755,0.215902619270326,580.2242544106311,376.6024053907631,0.0013884276105633,"# generated using pymatgen data_CaNi2B2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66803287 _cell_length_b 5.66803287 _cell_length_c 5.66803287 _cell_angle_alpha 52.41212437 _cell_angle_beta 36.39083144 _cell_angle_gamma 36.39083144 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNi2B2C _chemical_formula_sum 'Ca1 Ni2 B2 C1' _cell_volume 63.72086382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 0.49999997 1 Ni Ni1 1 -0.50000000 0.74999997 0.24999997 1 Ni Ni2 1 0.50000000 0.24999997 -0.25000003 1 B B3 1 0.00000000 0.14483172 0.14483172 1 B B4 1 0.00000000 0.85516821 0.85516821 1 C C5 1 0.00000000 0.00000000 0.00000000 1 " Al2Sc3Ga,agm003437926,0.227298177438636,252.56020285891023,194.57220153995416,0.002071002202037,"# generated using pymatgen data_Sc3Al2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32647196 _cell_length_b 3.32647196 _cell_length_c 10.03741293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Al2Ga _chemical_formula_sum 'Sc3 Al2 Ga1' _cell_volume 111.06814672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66270922 1 Sc Sc2 1 0.00000000 0.00000000 0.33729088 1 Al Al3 1 0.50000000 0.50000000 0.83261601 1 Al Al4 1 0.50000000 0.50000000 0.16738412 1 Ga Ga5 1 0.50000000 0.50000000 0.50000007 1 " MgTiZr2,agm001116602,0.4655979917733213,227.6868301641316,198.66993871834683,1.825757800482791,"# generated using pymatgen data_MgZr2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00566516 _cell_length_b 3.00566516 _cell_length_c 9.26836827 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2Ti _chemical_formula_sum 'Mg1 Zr2 Ti1' _cell_volume 83.73065257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.77667699 1 Zr Zr2 1 0.00000000 0.00000000 0.22332301 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 " Hf4Ir2Ti6,subst484461,0.5778840436156054,230.7511162523137,190.78021765345213,3.9928469165894014,"# generated using pymatgen data_Hf2Ti3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45088600 _cell_length_b 5.45088599 _cell_length_c 8.17280370 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ti3Ir _chemical_formula_sum 'Hf4 Ti6 Ir2' _cell_volume 210.29836540 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43641969 1 Hf Hf1 1 0.66666700 0.33333300 0.56358031 1 Hf Hf2 1 0.66666700 0.33333300 0.93641969 1 Hf Hf3 1 0.33333300 0.66666700 0.06358031 1 Ti Ti4 1 0.83078441 0.16921559 0.25000000 1 Ti Ti5 1 0.83078441 0.66156883 0.25000000 1 Ti Ti6 1 0.33843117 0.16921559 0.25000000 1 Ti Ti7 1 0.16921559 0.83078441 0.75000000 1 Ti Ti8 1 0.16921559 0.33843117 0.75000000 1 Ti Ti9 1 0.66156883 0.83078441 0.75000000 1 Ir Ir10 1 1.00000000 0.00000000 0.50000000 1 Ir Ir11 1 1.00000000 0.00000000 0.00000000 1 " VW3,agm001828801,0.1961405838777484,284.91496022030617,246.5649682404043,7.617318344480343e-05,"# generated using pymatgen data_VW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39483947 _cell_length_b 4.39483947 _cell_length_c 3.10636922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VW3 _chemical_formula_sum 'V1 W3' _cell_volume 59.99832240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.50000000 0.50000028 1 W W3 1 0.50000000 0.00000000 0.50000028 1 " ScVRuOs,agm001312560,0.1100034336720369,304.35881391137895,279.2746086160202,7.407581121644584e-156,"# generated using pymatgen data_ScVOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33553962 _cell_length_b 4.33553962 _cell_length_c 4.33553962 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScVOsRu _chemical_formula_sum 'Sc1 V1 Os1 Ru1' _cell_volume 57.62546993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " Y,agm002192431,0.5532905743017694,147.14650912193656,136.40360917039288,2.462739537648284,"# generated using pymatgen data_Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51873762 _cell_length_b 3.51873762 _cell_length_c 3.51873762 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y _chemical_formula_sum Y1 _cell_volume 30.80673380 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " Zr6SnPt,agm003763421,0.5011480956602536,189.98697509270832,164.9775682364151,2.06782938510573,"# generated using pymatgen data_Zr6SnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46498978 _cell_length_b 5.46498978 _cell_length_c 5.46498978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6SnPt _chemical_formula_sum 'Zr6 Sn1 Pt1' _cell_volume 163.21800356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24264480 1 Zr Zr1 1 0.75735520 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.24264480 0.00000000 1 Zr Zr3 1 0.24264480 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.75735520 1 Zr Zr5 1 0.50000000 0.75735520 0.00000000 1 Sn Sn6 1 0.50000000 0.50000000 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " ScZr6In,agm003772247,0.4563700399746889,194.85436867516052,174.55839041067347,1.464389741144791,"# generated using pymatgen data_Zr6ScIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31625069 _cell_length_b 6.31624848 _cell_length_c 5.11264491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6ScIn _chemical_formula_sum 'Zr6 Sc1 In1' _cell_volume 176.64232704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00203238 0.50101637 0.00000000 1 Zr Zr1 1 0.49898409 0.99796819 0.00000000 1 Zr Zr2 1 0.49898398 0.50101637 0.00000000 1 Zr Zr3 1 0.32676313 0.16338166 0.50000012 1 Zr Zr4 1 0.83661863 0.67323726 0.50000012 1 Zr Zr5 1 0.83661853 0.16338166 0.50000012 1 Sc Sc6 1 0.33333351 0.66666701 0.50000012 1 In In7 1 0.00000000 0.00000000 0.00000000 1 " Mn4TaW,agm003195951,0.8591019606039618,270.87742186964584,233.7787404195895,13.223995926551238,"# generated using pymatgen data_TaMn4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71367955 _cell_length_b 4.71367955 _cell_length_c 4.71367955 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn4W _chemical_formula_sum 'Ta1 Mn4 W1' _cell_volume 74.05683791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37579650 1.62420350 -0.37579650 1 Mn Mn2 1 -0.37579650 1.62420350 -0.87261050 1 Mn Mn3 1 -0.37579650 1.12738950 -0.37579650 1 Mn Mn4 1 -0.87261050 1.62420350 -0.37579650 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " AlTcRuW,agm001312730,0.190811490181829,277.431864178714,254.5338074192661,3.301974514457669e-05,"# generated using pymatgen data_AlTcRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30794312 _cell_length_b 4.30794312 _cell_length_c 4.30794312 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcRuW _chemical_formula_sum 'Al1 Tc1 Ru1 W1' _cell_volume 56.53206929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " HHfTi2Zr,subst918618,1.5969992420051953,193.26130757437096,123.79262748985924,17.382139418694432,"# generated using pymatgen data_HfZrTi2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27436606 _cell_length_b 4.27436606 _cell_length_c 4.31099928 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTi2H _chemical_formula_sum 'Hf1 Zr1 Ti2 H1' _cell_volume 78.76284150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.00000000 1 Ti Ti4 1 0.50000000 0.00000000 0.00000000 1 " Cu2ZnNb,agm001129853,0.6021129508769059,203.70725863232076,173.66186766447254,4.132639122396804,"# generated using pymatgen data_NbZnCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74669218 _cell_length_b 2.74669218 _cell_length_c 7.09897427 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnCu2 _chemical_formula_sum 'Nb1 Zn1 Cu2' _cell_volume 53.55691900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.77488607 1 Cu Cu3 1 0.00000000 0.00000000 0.22511412 1 " Ti2InW,agm001116158,0.3805280100743561,259.2428032763494,217.62956381191543,0.6886395407731857,"# generated using pymatgen data_Ti2InW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26385971 _cell_length_b 3.26385971 _cell_length_c 6.38640083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InW _chemical_formula_sum 'Ti2 In1 W1' _cell_volume 68.03292457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77876463 1 Ti Ti1 1 0.00000000 0.00000000 0.22123553 1 In In2 1 0.50000000 0.50000000 0.50000005 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " TiNb2W,agm002746041,0.986607294193025,214.88635376992,185.26825088520536,13.424342713206926,"# generated using pymatgen data_TiNb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54831045 _cell_length_b 4.54831045 _cell_length_c 4.54831045 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2W _chemical_formula_sum 'Ti1 Nb2 W1' _cell_volume 66.53272360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Nb Nb2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " CuRh5,agm003298635,0.323783960182656,265.9450250988304,252.8865548745973,0.2472178778240556,"# generated using pymatgen data_CuRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66850149 _cell_length_b 2.66850149 _cell_length_c 11.14074821 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRh5 _chemical_formula_sum 'Cu1 Rh5' _cell_volume 79.33215607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999998 1 Rh Rh1 1 0.00000000 0.00000000 0.66184131 1 Rh Rh2 1 0.50000000 0.50000000 0.82857699 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.17142294 1 Rh Rh5 1 0.00000000 0.00000000 0.33815864 1 " MgSc2Cu,agm003192142,0.398422978229155,198.1526924515836,135.23077996129007,0.5646054439660894,"# generated using pymatgen data_MgSc2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24465005 _cell_length_b 3.24465005 _cell_length_c 7.49676719 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Cu _chemical_formula_sum 'Mg1 Sc2 Cu1' _cell_volume 78.92412054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79551560 1 Sc Sc2 1 0.00000000 0.00000000 0.20448431 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " ZrLu3,agm001190944,0.5271389663049096,140.18483628613225,130.11437906917627,1.9769849409935587,"# generated using pymatgen data_Lu3Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67052545 _cell_length_b 4.67052545 _cell_length_c 4.67052545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3Zr _chemical_formula_sum 'Lu3 Zr1' _cell_volume 101.88194529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.50000000 1 Lu Lu1 1 0.50000000 0.00000000 0.50000000 1 Lu Lu2 1 0.50000000 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 " Mo2HfTa,agm001146491,0.6369196374515764,212.5333593297397,184.44701302589064,5.1748021977958265,"# generated using pymatgen data_HfTaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22230396 _cell_length_b 3.22230396 _cell_length_c 6.54349076 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaMo2 _chemical_formula_sum 'Hf1 Ta1 Mo2' _cell_volume 67.94265327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.76061392 1 Mo Mo3 1 0.00000000 0.00000000 0.23938583 1 " LiZrRhIn,agm001380809,0.611073052341057,222.58780153086272,171.989442774928,4.288616133604428,"# generated using pymatgen data_LiZrInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54927809 _cell_length_b 4.54927809 _cell_length_c 4.54927809 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrInRh _chemical_formula_sum 'Li1 Zr1 In1 Rh1' _cell_volume 66.57519665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 -0.25000000 0.75000000 -0.25000000 1 In In2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " PSc2Se,agm003186648,0.2403115451372871,311.0073743495087,263.8707980433921,0.007557043945311,"# generated using pymatgen data_Sc2PSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58996319 _cell_length_b 6.58996414 _cell_length_c 6.58996319 _cell_angle_alpha 33.00186041 _cell_angle_beta 33.00186921 _cell_angle_gamma 33.00186041 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PSe _chemical_formula_sum 'Sc2 P1 Se1' _cell_volume 75.55431909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25746541 0.25746462 0.25746541 1 Sc Sc1 1 0.74253554 0.74253327 0.74253554 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 0.50000047 0.49999895 0.50000047 1 " TcW,subst550591,2.5016697056671826,145.10216492467575,113.7772836077816,23.9201212734962,"# generated using pymatgen data_TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09695401 _cell_length_b 3.09695401 _cell_length_c 3.09700439 _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 29.70375354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1.00000000 1.00000000 1 " CaScGa2,agm001136485,0.6245999036728134,157.30009285790524,102.44812143204842,2.7313105281351846,"# generated using pymatgen data_CaScGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45549754 _cell_length_b 3.45549754 _cell_length_c 6.91610230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScGa2 _chemical_formula_sum 'Ca1 Sc1 Ga2' _cell_volume 82.58146516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Ga Ga2 1 0.00000000 0.00000000 0.78038654 1 Ga Ga3 1 0.00000000 0.00000000 0.21961331 1 " HMnMo2Ru,subst1123551,1.0877546602473094,239.29021987086233,166.72304211371514,14.248102808195224,"# generated using pymatgen data_MnMo2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89362740 _cell_length_b 3.89362740 _cell_length_c 3.77249602 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnMo2HRu _chemical_formula_sum 'Mn1 Mo2 Ru1 H1' _cell_volume 57.19230104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Cr6Nb4Tc2,subst176563,1.252906522350519,231.1801432106022,197.9069603014612,20.34958185851313,"# generated using pymatgen data_Nb2Cr3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88052306 _cell_length_b 4.88052306 _cell_length_c 8.19448101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Cr3Tc _chemical_formula_sum 'Nb4 Cr6 Tc2' _cell_volume 169.03818605 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44132486 1 Nb Nb1 1 0.66666700 0.33333300 0.94132486 1 Nb Nb2 1 0.66666700 0.33333300 0.55867514 1 Nb Nb3 1 0.33333300 0.66666700 0.05867514 1 Cr Cr4 1 0.65268127 0.82634063 0.75000000 1 Cr Cr5 1 0.34731873 0.17365937 0.25000000 1 Cr Cr6 1 0.82634063 0.17365937 0.25000000 1 Cr Cr7 1 0.17365937 0.34731873 0.75000000 1 Cr Cr8 1 0.17365937 0.82634063 0.75000000 1 Cr Cr9 1 0.82634063 0.65268127 0.25000000 1 Tc Tc10 1 0.00000000 1.00000000 0.50000000 1 Tc Tc11 1 1.00000000 0.00000000 0.00000000 1 " Ti2MoLu,agm001116579,1.4572436139567255,167.74827013377592,121.27006895063768,15.228494517141309,"# generated using pymatgen data_LuTi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24929411 _cell_length_b 3.24929411 _cell_length_c 7.00901984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTi2Mo _chemical_formula_sum 'Lu1 Ti2 Mo1' _cell_volume 74.00061623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ti Ti1 1 0.00000000 0.00000000 0.80305133 1 Ti Ti2 1 0.00000000 0.00000000 0.19694876 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " HTi2CoTc,agm001629543,0.3091994333444242,480.5129211339441,298.6445875646954,0.1946533361041914,"# generated using pymatgen data_Ti2CoTcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20427112 _cell_length_b 4.20427112 _cell_length_c 3.19511992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CoTcH _chemical_formula_sum 'Ti2 Co1 Tc1 H1' _cell_volume 56.47660616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 0.00000000 0.00000000 0.50000013 1 Tc Tc3 1 0.50000000 0.50000000 0.50000013 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " HTcRe2,agm005113260,0.7960011783325031,336.401801256972,224.43324016646625,10.957062895978332,"# generated using pymatgen data_Re2TcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86000927 _cell_length_b 6.86000979 _cell_length_c 6.86000927 _cell_angle_alpha 23.47512182 _cell_angle_beta 23.47509046 _cell_angle_gamma 23.47512182 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcH _chemical_formula_sum 'Re2 Tc1 H1' _cell_volume 44.98481745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94102992 0.94102992 0.94102992 1 Re Re1 1 0.72541676 0.72541676 0.72541676 1 Tc Tc2 1 0.50118832 0.50118832 0.50118832 1 H H3 1 0.33236374 0.33236374 0.33236374 1 " Nb6Sn2,subst33693,2.268801716375365,150.73542864838896,99.1134533028074,19.747069509708844,"# generated using pymatgen data_Nb3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25806163 _cell_length_b 5.25806163 _cell_length_c 5.25806163 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Sn _chemical_formula_sum 'Nb6 Sn2' _cell_volume 145.37074480 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn6 1 0.00000000 0.00000000 0.00000000 1 Sn Sn7 1 0.50000000 0.50000000 0.50000000 1 " Nb2RhPd,agm003629769,0.5792982242402949,218.6926887407744,199.82342440613888,4.205158656421277,"# generated using pymatgen data_Nb2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79564372 _cell_length_b 2.79564372 _cell_length_c 7.95544592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2PdRh _chemical_formula_sum 'Nb2 Pd1 Rh1' _cell_volume 62.17677258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24218943 1 Nb Nb1 1 0.00000000 0.00000000 0.75781043 1 Pd Pd2 1 0.50000000 0.50000000 0.49999993 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " CoAsRh,agm002205934,0.3330213837730045,228.8180764061308,190.3308626314468,0.2346743999871207,"# generated using pymatgen data_CoAsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58455433 _cell_length_b 3.58455433 _cell_length_c 5.97435878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAsRh _chemical_formula_sum 'Co2 As2 Rh2' _cell_volume 76.76471382 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.50000000 0.00000000 1 As As2 1 0.00000000 0.50000000 0.75762884 1 As As3 1 0.50000000 0.00000000 0.24237116 1 Rh Rh4 1 0.00000000 0.50000000 0.36315151 1 Rh Rh5 1 0.50000000 0.00000000 0.63684855 1 " Li2MgIn,agm002691851,0.3788284350308867,271.0842387333913,165.7439533599849,0.5107986006017133,"# generated using pymatgen data_Li2MgIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68962320 _cell_length_b 4.68962320 _cell_length_c 4.68962320 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgIn _chemical_formula_sum 'Li2 Mg1 In1' _cell_volume 72.92876385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 " AlNbTc2,agm002135004,0.4182447133655336,258.574257889224,234.29123589467827,1.2765401305385178,"# generated using pymatgen data_NbAlTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37331021 _cell_length_b 4.37331021 _cell_length_c 4.37331021 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlTc2 _chemical_formula_sum 'Nb1 Al1 Tc2' _cell_volume 59.14470273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 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 " Ti2NiRe,agm002744596,0.2834434591033901,288.3597942666394,256.5906355582027,0.0690337769064679,"# generated using pymatgen data_Ti2ReNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28505274 _cell_length_b 4.28505274 _cell_length_c 4.28505274 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReNi _chemical_formula_sum 'Ti2 Re1 Ni1' _cell_volume 55.63569475 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " Sc,agm003273187,0.5754109727521441,205.4256822869406,184.8618868730944,3.8080508165294886,"# generated using pymatgen data_Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21945041 _cell_length_b 3.21945041 _cell_length_c 3.21945041 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc _chemical_formula_sum Sc1 _cell_volume 23.59555629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " CuRh7,agm002146756,0.4765253181207548,238.64427835345876,226.958864775916,2.3051346634113785,"# generated using pymatgen data_CuRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32508852 _cell_length_b 5.32508852 _cell_length_c 5.32508852 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRh7 _chemical_formula_sum 'Cu1 Rh7' _cell_volume 106.77399582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh3 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh4 1 0.00000000 0.50000000 0.00000000 1 Rh Rh5 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh6 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh7 1 -0.50000000 0.50000000 0.00000000 1 " Al3NiOs2,agm002367570,0.4007617267333191,236.1533378744984,175.00378632988148,0.7552793002558514,"# generated using pymatgen data_Al3NiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98749956 _cell_length_b 2.98749956 _cell_length_c 8.70205147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3NiOs2 _chemical_formula_sum 'Al3 Ni1 Os2' _cell_volume 77.66714635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66182560 1 Al Al2 1 0.00000000 0.00000000 0.33817437 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 Os Os4 1 0.50000000 0.50000000 0.82555866 1 Os Os5 1 0.50000000 0.50000000 0.17444134 1 " SiCr3,agm003264412,0.3749113596654639,399.1414766040826,381.0069681158668,1.0957557517366674,"# generated using pymatgen data_Cr3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46462260 _cell_length_b 4.46462260 _cell_length_c 4.46462260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Si _chemical_formula_sum 'Cr6 Si2' _cell_volume 88.99267460 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.75000000 0.50000000 0.00000000 1 Cr Cr1 1 0.25000000 0.50000000 0.00000000 1 Cr Cr2 1 0.00000000 0.75000000 0.50000000 1 Cr Cr3 1 0.00000000 0.25000000 0.50000000 1 Cr Cr4 1 0.50000000 0.00000000 0.25000000 1 Cr Cr5 1 0.50000000 0.00000000 0.75000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Si Si7 1 0.50000000 0.50000000 0.50000000 1 " CCa,agm003163143,0.2956988827622903,461.4703021855522,222.24710908019213,0.0939441847260279,"# generated using pymatgen data_CaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98153005 _cell_length_b 4.98153148 _cell_length_c 4.98153005 _cell_angle_alpha 50.91568767 _cell_angle_beta 50.91568690 _cell_angle_gamma 50.91568767 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaC _chemical_formula_sum 'Ca2 C2' _cell_volume 68.68931606 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75317121 0.75316969 0.75317121 1 Ca Ca1 1 0.24682901 0.24682851 0.24682901 1 C C2 1 0.94851902 0.94851711 0.94851902 1 C C3 1 0.05148119 0.05148109 0.05148119 1 " Mn2Tc,agm003203260,0.5035556732996367,314.30144679453593,282.3366530436579,3.604423622425773,"# generated using pymatgen data_Mn2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60697813 _cell_length_b 4.60697813 _cell_length_c 4.60697813 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Tc _chemical_formula_sum 'Mn4 Tc2' _cell_volume 69.14064945 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87500000 0.37500000 0.87500000 1 Mn Mn1 1 0.87500000 0.87500000 0.87500000 1 Mn Mn2 1 0.87500000 0.87500000 0.37500000 1 Mn Mn3 1 0.37500000 0.87500000 0.87500000 1 Tc Tc4 1 0.50000000 0.50000000 0.50000000 1 Tc Tc5 1 0.25000000 0.25000000 0.25000000 1 " AlGaY,agm001262459,0.3810229897863878,225.40461571629945,162.81025109119105,0.5199319870379637,"# generated using pymatgen data_YAlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39761977 _cell_length_b 4.39761823 _cell_length_c 3.56257334 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlGa _chemical_formula_sum 'Y1 Al1 Ga1' _cell_volume 59.66636699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000012 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.33333351 0.66666701 0.00000000 1 " ScZr2In,agm003192444,0.4407816462895224,201.56215128811095,178.28383803403784,1.2689258891580109,"# generated using pymatgen data_Zr2ScIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55147543 _cell_length_b 5.55147543 _cell_length_c 5.55147543 _cell_angle_alpha 66.80563422 _cell_angle_beta 45.81912512 _cell_angle_gamma 45.81912512 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScIn _chemical_formula_sum 'Zr2 Sc1 In1' _cell_volume 86.57600531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999991 -0.25000009 1 Zr Zr1 1 -0.50000000 0.74999991 0.24999991 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.49999981 0.49999981 1 " Sc2ZnIn,agm001223265,0.2050615101975931,217.54754530095212,177.56645241151392,0.0001899983660464,"# generated using pymatgen data_Sc2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81925388 _cell_length_b 4.81925388 _cell_length_c 3.43632561 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnIn _chemical_formula_sum 'Sc2 Zn1 In1' _cell_volume 79.80937676 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.50000000 0.50000000 0.49999986 1 In In3 1 0.00000000 0.00000000 0.49999986 1 " HLi2PtHg,agm001624051,0.4489135478384106,635.6025043109612,199.3051012163532,1.5526448150145014,"# generated using pymatgen data_Li2HgHPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14507100 _cell_length_b 4.14507100 _cell_length_c 3.59888743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HgHPt _chemical_formula_sum 'Li2 Hg1 H1 Pt1' _cell_volume 61.83469331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.50000000 0.00000000 1 Hg Hg2 1 0.50000000 0.50000000 0.49999988 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 0.00000000 0.00000000 0.49999988 1 " TiZnNbMo,agm005210111,0.5516353654147534,241.79435323504333,197.68918181390023,3.5423409333331723,"# generated using pymatgen data_TiNbZnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23859203 _cell_length_b 3.23859203 _cell_length_c 5.95340334 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbZnMo _chemical_formula_sum 'Ti1 Nb1 Zn1 Mo1' _cell_volume 62.44214202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.10895054 1 Nb Nb1 1 0.50000000 0.50000000 0.59964331 1 Zn Zn2 1 0.00000000 0.00000000 0.86393107 1 Mo Mo3 1 0.00000000 0.00000000 0.35543503 1 " HLaLu3,agm001105882,0.4939526063068132,168.57431375971322,117.40024517570416,1.3919470380671646,"# generated using pymatgen data_LaLu3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85817751 _cell_length_b 4.85817751 _cell_length_c 4.85817751 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaLu3H _chemical_formula_sum 'La1 Lu3 H1' _cell_volume 114.66216486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000000 1 Lu Lu1 1 0.00000000 0.50000000 0.00000000 1 Lu Lu2 1 0.00000000 0.00000000 0.50000000 1 Lu Lu3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ru,agm002180945,0.4866972482934557,286.1277507123095,274.54917829548,3.04849285947731,"# generated using pymatgen data_Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69983248 _cell_length_b 2.69983154 _cell_length_c 4.23082379 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru _chemical_formula_sum Ru2 _cell_volume 26.70723965 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.25000010 1 Ru Ru1 1 0.66666672 0.33333345 0.75000022 1 " TiTa3,agm001827667,1.6132091277770308,157.4971129584336,127.78303310256916,17.752577068916477,"# generated using pymatgen data_Ta3Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60913560 _cell_length_b 4.60913560 _cell_length_c 3.25387920 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Ti _chemical_formula_sum 'Ta3 Ti1' _cell_volume 69.12583589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.50000014 1 Ta Ta2 1 0.00000000 0.50000000 0.50000014 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 " TiTcTa2,agm001229202,0.8764996187695998,220.76088396377816,180.76759510741505,10.651870320458569,"# generated using pymatgen data_Ta2TiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52028410 _cell_length_b 4.52028410 _cell_length_c 3.14718000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiTc _chemical_formula_sum 'Ta2 Ti1 Tc1' _cell_volume 64.30622942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.49999971 1 Tc Tc3 1 0.00000000 0.00000000 0.49999971 1 " MgZr5,agm003198106,0.906400801128491,166.02310290652997,136.92756296499292,8.584804564512407,"# generated using pymatgen data_MgZr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11180329 _cell_length_b 3.11180329 _cell_length_c 13.77521878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr5 _chemical_formula_sum 'Mg1 Zr5' _cell_volume 133.38984758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.67321034 1 Zr Zr2 1 0.50000000 0.50000000 0.83589421 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 Zr Zr4 1 0.50000000 0.50000000 0.16410579 1 Zr Zr5 1 0.00000000 0.00000000 0.32678966 1 " HCa,agm002075370,0.1918809275774835,698.6446665634664,326.1304546650114,5.082987077797098e-05,"# generated using pymatgen data_CaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76816665 _cell_length_b 3.76816534 _cell_length_c 6.36364970 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH _chemical_formula_sum 'Ca2 H2' _cell_volume 78.25226154 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.23300856 1 Ca Ca1 1 0.33333351 0.66666701 0.76699144 1 H H2 1 0.66666672 0.33333345 0.87761169 1 H H3 1 0.33333351 0.66666701 0.12238831 1 " TaW3,agm003187378,0.2180973900906619,226.4933803827292,212.34818275154936,0.0009757034626782,"# generated using pymatgen data_TaW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26540933 _cell_length_b 5.26541174 _cell_length_c 5.26540933 _cell_angle_alpha 116.99968375 _cell_angle_beta 116.99973313 _cell_angle_gamma 116.99968375 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaW3 _chemical_formula_sum 'Ta1 W3' _cell_volume 64.38987005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000180 -0.25000154 -0.25000180 1 W W1 1 0.75000010 0.25000002 0.25000045 1 W W2 1 0.25000045 0.25000002 0.75000010 1 W W3 1 0.25000044 0.74999968 0.25000044 1 " Re6Ru2Y4,subst94852,0.7149030102674319,181.38121170774113,160.8415792082507,6.102136370890113,"# generated using pymatgen data_Y2Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23934348 _cell_length_b 5.23934348 _cell_length_c 9.09070851 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Re3Ru _chemical_formula_sum 'Y4 Re6 Ru2' _cell_volume 216.11360414 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43826118 1 Y Y1 1 0.66666700 0.33333300 0.56173882 1 Y Y2 1 0.66666700 0.33333300 0.93826118 1 Y Y3 1 0.33333300 0.66666700 0.06173882 1 Re Re4 1 0.16955644 0.33911188 0.75000000 1 Re Re5 1 0.16955644 0.83044456 0.75000000 1 Re Re6 1 0.33911188 0.16955644 0.25000000 1 Re Re7 1 0.83044356 0.66088812 0.25000000 1 Re Re8 1 0.66088912 0.83044456 0.75000000 1 Re Re9 1 0.83044356 0.16955644 0.25000000 1 Ru Ru10 1 0.99999900 1.00000000 0.00000000 1 Ru Ru11 1 0.99999900 0.99999900 0.50000000 1 " Hf4Os2Ti6,subst484459,0.6542527453550012,221.9705464886582,180.9565953370863,5.479026446038586,"# generated using pymatgen data_Hf2Ti3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48463509 _cell_length_b 5.48463509 _cell_length_c 8.07581719 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ti3Os _chemical_formula_sum 'Hf4 Ti6 Os2' _cell_volume 210.38394128 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43527472 1 Hf Hf1 1 0.66666700 0.33333300 0.56472528 1 Hf Hf2 1 0.66666700 0.33333300 0.93527472 1 Hf Hf3 1 0.33333300 0.66666700 0.06472528 1 Ti Ti4 1 0.83093079 0.16906821 0.25000000 1 Ti Ti5 1 0.83093079 0.66186158 0.25000000 1 Ti Ti6 1 0.33813742 0.16906921 0.25000000 1 Ti Ti7 1 0.16906921 0.83093079 0.75000000 1 Ti Ti8 1 0.16906921 0.33813742 0.75000000 1 Ti Ti9 1 0.66186258 0.83093079 0.75000000 1 Os Os10 1 1.00000000 0.00000000 0.50000000 1 Os Os11 1 1.00000000 0.00000000 0.00000000 1 " TiMnMoW,agm001293984,0.261258430344486,311.50523325337105,281.31393503786165,0.0279417124338558,"# generated using pymatgen data_TiMnMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30685536 _cell_length_b 4.30685536 _cell_length_c 4.30685536 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnMoW _chemical_formula_sum 'Ti1 Mn1 Mo1 W1' _cell_volume 56.48925707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " MoW2Re,agm003185878,0.6346768823449046,227.7680782827586,210.28839717226893,5.829787924654228,"# generated using pymatgen data_ReMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12743836 _cell_length_b 3.12743836 _cell_length_c 6.27899552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoW2 _chemical_formula_sum 'Re1 Mo1 W2' _cell_volume 61.41404331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75494712 1 Mo Mo1 1 0.00000000 0.00000000 0.49475946 1 W W2 1 0.00000000 0.00000000 0.99709122 1 W W3 1 0.50000000 0.50000000 0.25320280 1 " LiYSb,agm003159807,0.2725218206210291,241.61802152239707,186.28199144740992,0.031746361991224,"# generated using pymatgen data_LiYSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37221079 _cell_length_b 4.37220927 _cell_length_c 4.03824822 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYSb _chemical_formula_sum 'Li1 Y1 Sb1' _cell_volume 66.85372698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.33333351 0.66666701 0.50000000 1 Sb Sb2 1 0.66666672 0.33333345 0.00000000 1 " HAlHfTi2,subst914019,0.6895662283026639,369.94345036757295,215.29225522017876,7.525244693832804,"# generated using pymatgen data_HfTi2AlH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98073603 _cell_length_b 3.98073603 _cell_length_c 4.51427665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2AlH _chemical_formula_sum 'Hf1 Ti2 Al1 H1' _cell_volume 71.53439860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.00000000 1 Ti Ti4 1 0.50000000 0.00000000 0.00000000 1 " PSrPd,agm002233696,0.4243048109489951,244.72079600587423,191.60276032460587,1.1276999824832228,"# generated using pymatgen data_SrPPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10844347 _cell_length_b 4.10844204 _cell_length_c 4.38722601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPPd _chemical_formula_sum 'Sr1 P1 Pd1' _cell_volume 64.13204216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.33333351 0.66666701 0.50000009 1 Pd Pd2 1 0.66666672 0.33333345 0.50000009 1 " Ti2CuMo,agm001228118,0.4415797042969231,261.6350120037967,226.03262615970405,1.6235350324997286,"# generated using pymatgen data_Ti2CuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28054407 _cell_length_b 4.28054407 _cell_length_c 3.16959307 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuMo _chemical_formula_sum 'Ti2 Cu1 Mo1' _cell_volume 58.07663618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.50000000 0.50000000 0.49999986 1 Mo Mo3 1 0.00000000 0.00000000 0.49999986 1 " CoZnZrRh,agm001370248,0.1190953732852599,229.80651167997047,200.0576094534204,1.1581609111952482e-41,"# generated using pymatgen data_ZrZnCoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31525169 _cell_length_b 4.31525169 _cell_length_c 4.31525169 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnCoRh _chemical_formula_sum 'Zr1 Zn1 Co1 Rh1' _cell_volume 56.82028365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " Li2In,agm003161211,0.466273261100763,251.2473736113088,148.10807361053665,1.3743338125826463,"# generated using pymatgen data_Li2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65937674 _cell_length_b 4.65937511 _cell_length_c 2.86914635 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2In _chemical_formula_sum 'Li2 In1' _cell_volume 53.94345840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000000 1 Li Li1 1 0.66666672 0.33333345 0.49999935 1 In In2 1 0.00000000 0.00000000 0.00000000 1 " Cu3Zn,agm003188576,0.1683969438012624,241.97527238113065,212.375415511546,1.3934548681353798e-07,"# generated using pymatgen data_ZnCu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85547620 _cell_length_b 2.85547620 _cell_length_c 5.64623874 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu3 _chemical_formula_sum 'Zn1 Cu3' _cell_volume 46.03798714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Cu Cu1 1 0.00000000 0.00000000 0.75521143 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.24478877 1 " ZrBi,agm002033729,0.3630299552672834,163.40526582077254,128.032395300384,0.2982839925249461,"# generated using pymatgen data_ZrBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95556577 _cell_length_b 3.95556577 _cell_length_c 6.27970194 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBi _chemical_formula_sum 'Zr2 Bi2' _cell_volume 98.25535971 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65113215 1 Zr Zr1 1 0.50000000 0.00000000 0.34886779 1 Bi Bi2 1 0.00000000 0.50000000 0.17157174 1 Bi Bi3 1 0.50000000 0.00000000 0.82842820 1 " AlNb6Tc,agm003768558,0.5035722315820927,245.42048441368436,220.26202006529965,2.8123706011463154,"# generated using pymatgen data_Nb6AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12946603 _cell_length_b 5.12946603 _cell_length_c 5.12946603 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlTc _chemical_formula_sum 'Nb6 Al1 Tc1' _cell_volume 134.96354371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24481310 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.75518690 1 Nb Nb2 1 0.00000000 0.75518690 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.24481310 1 Nb Nb4 1 0.75518690 0.50000000 0.00000000 1 Nb Nb5 1 0.00000000 0.24481310 0.50000000 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Tc Tc7 1 0.00000000 0.00000000 0.00000000 1 " HfReTiZr,subst1676215,7.194245409094619,74.97232624650655,41.15257290046068,23.206559014055593,"# generated using pymatgen data_HfZrTiRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67035340 _cell_length_b 4.67035340 _cell_length_c 4.67035340 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTiRe _chemical_formula_sum 'Hf1 Zr1 Ti1 Re1' _cell_volume 72.03345337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Hf Hf1 1 0.50000000 0.50000000 0.50000000 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.25000000 0.25000000 0.25000000 1 " LiNiZn2,agm002695768,0.2656560720392035,265.6324986339715,189.96312849826876,0.0235229446203557,"# generated using pymatgen data_LiZn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07421345 _cell_length_b 4.07421345 _cell_length_c 4.07421345 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn2Ni _chemical_formula_sum 'Li1 Zn2 Ni1' _cell_volume 47.82074490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.75000000 0.75000000 0.75000000 1 Zn Zn2 1 0.25000000 0.25000000 0.25000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 " CScZr2In,agm001614412,0.2928762276660918,328.0778679204752,219.23912604034655,0.0839568459007002,"# generated using pymatgen data_Zr2ScInC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53254567 _cell_length_b 4.53254567 _cell_length_c 4.47926559 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScInC _chemical_formula_sum 'Zr2 Sc1 In1 C1' _cell_volume 92.02189898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc2 1 0.00000000 0.00000000 0.50000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " AlTi6Sn,agm003771431,0.5034030591943496,259.8798777332905,226.46359426796,2.8893518429160268,"# generated using pymatgen data_Ti6AlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77109762 _cell_length_b 5.77109561 _cell_length_c 4.66178878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6AlSn _chemical_formula_sum 'Ti6 Al1 Sn1' _cell_volume 134.46209184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00357666 0.50178852 0.00000000 1 Ti Ti1 1 0.49821195 0.99642389 0.00000000 1 Ti Ti2 1 0.49821186 0.50178852 0.00000000 1 Ti Ti3 1 0.33517125 0.16758569 0.49999975 1 Ti Ti4 1 0.83241454 0.66482908 0.49999975 1 Ti Ti5 1 0.83241445 0.16758569 0.49999975 1 Al Al6 1 0.33333351 0.66666701 0.49999975 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " Li2GaRu,agm002156330,0.2681272687912398,315.16170963800766,214.78828758950084,0.0299361679598279,"# generated using pymatgen data_Li2GaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17613877 _cell_length_b 4.17613877 _cell_length_c 4.17613877 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GaRu _chemical_formula_sum 'Li2 Ga1 Ru1' _cell_volume 51.50030088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.25000000 0.25000000 1 Li Li1 1 1.00000000 0.00000000 1.00000000 1 Ga Ga2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.75000000 0.75000000 0.75000000 1 " BeAlTi,agm001259716,0.2460765917916589,387.6764295736279,305.44175567196675,0.0127896975222041,"# generated using pymatgen data_TiBeAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01347627 _cell_length_b 4.01347487 _cell_length_c 2.89315852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeAl _chemical_formula_sum 'Ti1 Be1 Al1' _cell_volume 40.35934029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Be Be1 1 0.33333351 0.66666701 0.00000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 " Al2Pt,agm003161294,0.4096844879812736,271.8187343776148,172.85302100848602,0.8446057879902598,"# generated using pymatgen data_Al2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16839651 _cell_length_b 4.16839651 _cell_length_c 4.16839651 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Pt _chemical_formula_sum 'Al2 Pt1' _cell_volume 51.21439815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 " Sc2GaZr,agm001136486,0.5819536059574288,200.8977096047152,168.25910870121686,3.6009962782616145,"# generated using pymatgen data_ZrSc2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21807848 _cell_length_b 3.21807848 _cell_length_c 7.93499953 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Ga _chemical_formula_sum 'Zr1 Sc2 Ga1' _cell_volume 82.17508599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Sc Sc1 1 0.00000000 0.00000000 0.77627698 1 Sc Sc2 1 0.00000000 0.00000000 0.22372286 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " TcTa2Re,agm002190089,0.142547295563812,255.7428669750178,235.74849309532144,9.677767222619384e-14,"# generated using pymatgen data_Ta2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47075541 _cell_length_b 4.47075541 _cell_length_c 4.47075541 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReTc _chemical_formula_sum 'Ta2 Re1 Tc1' _cell_volume 63.18699973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ta Ta1 1 0.75000000 0.75000000 0.75000000 1 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " V2CoPt,agm001229647,0.4963354157613048,267.2712559015516,232.49001687065945,2.803271133599654,"# generated using pymatgen data_V2CoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67685660 _cell_length_b 3.67685660 _cell_length_c 3.71131610 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CoPt _chemical_formula_sum 'V2 Co1 Pt1' _cell_volume 50.17430080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Co Co2 1 0.50000000 0.50000000 0.49999990 1 Pt Pt3 1 0.00000000 0.00000000 0.49999990 1 " TcPd2,agm001851647,0.4424823218899145,234.19486394730689,218.32658080903695,1.5818996735351472,"# generated using pymatgen data_TcPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17246685 _cell_length_b 6.17246685 _cell_length_c 6.17246685 _cell_angle_alpha 35.96470238 _cell_angle_beta 25.21850690 _cell_angle_gamma 25.21850690 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPd2 _chemical_formula_sum 'Tc1 Pd2' _cell_volume 42.63800943 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.66165952 0.66165952 1 Pd Pd2 1 0.00000000 0.33834055 0.33834055 1 " Sc2La,agm003158235,0.9307506807554964,140.16741151644663,112.0426882720511,7.378126180995331,"# generated using pymatgen data_LaSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48089710 _cell_length_b 7.48089710 _cell_length_c 7.48089710 _cell_angle_alpha 37.30625775 _cell_angle_beta 26.14215562 _cell_angle_gamma 26.14215562 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSc2 _chemical_formula_sum 'La1 Sc2' _cell_volume 81.15545003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.67328498 0.67328498 1 Sc Sc2 1 0.00000000 0.32671519 0.32671519 1 " CV2Ge,agm005102911,0.3611539084404401,472.8149045120024,341.163101482582,0.7675527678689745,"# generated using pymatgen data_V2GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37748224 _cell_length_b 6.37748222 _cell_length_c 6.37748224 _cell_angle_alpha 26.65419987 _cell_angle_beta 26.65420143 _cell_angle_gamma 26.65419987 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GeC _chemical_formula_sum 'V2 Ge1 C1' _cell_volume 46.02160090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94082326 0.94082326 0.94082326 1 V V1 1 0.72559335 0.72559335 0.72559335 1 Ge Ge2 1 0.50087410 0.50087410 0.50087410 1 C C3 1 0.33273924 0.33273924 0.33273924 1 " MoW2Re,agm004326454,0.7146771069514759,215.7604134287192,197.80305654037832,7.488583707124953,"# generated using pymatgen data_ReMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42961964 _cell_length_b 4.42961964 _cell_length_c 3.12557949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoW2 _chemical_formula_sum 'Re1 Mo1 W2' _cell_volume 61.32865219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Mo Mo1 1 0.50000000 0.50000000 0.50000028 1 W W2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.50000000 0.00000000 1 " P2ScRu2,agm002177962,0.407364672060771,307.2341172947672,229.53617765753185,1.0860433150634623,"# generated using pymatgen data_Sc(PRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38536137 _cell_length_b 5.38536137 _cell_length_c 5.38536137 _cell_angle_alpha 62.80971752 _cell_angle_beta 43.24142258 _cell_angle_gamma 43.24142258 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(PRu)2 _chemical_formula_sum 'Sc1 P2 Ru2' _cell_volume 72.39250449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.00000000 0.37861214 0.37861214 1 P P2 1 0.00000000 0.62138799 0.62138799 1 Ru Ru3 1 0.50000000 0.25000004 -0.24999996 1 Ru Ru4 1 -0.50000000 0.75000004 0.25000004 1 " GaTcRuW,agm001310411,0.2360221142594247,242.12652836128308,223.2196348252817,0.004713633755022,"# generated using pymatgen data_GaTcRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31332502 _cell_length_b 4.31332502 _cell_length_c 4.31332502 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTcRuW _chemical_formula_sum 'Ga1 Tc1 Ru1 W1' _cell_volume 56.74421011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " Nb3Ta5,subst2272062,1.028181181846177,180.54196193865897,156.16760907300812,12.09365381442725,"# generated using pymatgen data_Ta5Nb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27708736 _cell_length_b 3.27708736 _cell_length_c 13.11377667 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta5Nb3 _chemical_formula_sum 'Ta5 Nb3' _cell_volume 140.83280271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24922342 1 Ta Ta1 1 0.50000000 0.50000000 0.62432515 1 Ta Ta2 1 0.50000000 0.50000000 0.37567485 1 Ta Ta3 1 0.00000000 0.00000000 0.75077658 1 Ta Ta4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.50000000 0.50000000 0.12511499 1 Nb Nb6 1 0.50000000 0.50000000 0.87488501 1 Nb Nb7 1 0.00000000 0.00000000 0.50000000 1 " Nb2OsRh,subst1764715,2.323932853234497,116.90800231865384,35.71382277853364,7.365837385716113,"# generated using pymatgen data_Nb2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89645936 _cell_length_b 2.89645936 _cell_length_c 7.44010938 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2OsRh _chemical_formula_sum 'Nb2 Os1 Rh1' _cell_volume 62.41862521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.75416532 1 Nb Nb2 1 0.00000000 0.00000000 0.24583468 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " RhPt,agm003277980,0.4214594263054193,213.02715764474368,190.67701871289788,1.0819110586520018,"# generated using pymatgen data_PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70395471 _cell_length_b 4.70395438 _cell_length_c 4.70395471 _cell_angle_alpha 33.68965797 _cell_angle_beta 33.68967828 _cell_angle_gamma 33.68965797 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh _chemical_formula_sum 'Pt1 Rh1' _cell_volume 28.53214826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 0.49999989 0.49999989 0.49999989 1 " PCaFe,agm003605651,0.2434402587795509,331.4477055978272,264.9932769515877,0.0093643702998409,"# generated using pymatgen data_CaFeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73913229 _cell_length_b 3.73913229 _cell_length_c 7.88336590 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFeP _chemical_formula_sum 'Ca2 Fe2 P2' _cell_volume 110.21820793 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.19405447 1 Ca Ca1 1 0.00000000 0.50000000 0.80594534 1 Fe Fe2 1 0.50000000 0.50000000 0.49999991 1 Fe Fe3 1 0.00000000 0.00000000 0.49999991 1 P P4 1 0.50000000 0.00000000 0.64404008 1 P P5 1 0.00000000 0.50000000 0.35595973 1 " Al3RuRh2,agm002367592,0.1336951458129982,332.19499790210347,281.98959682639776,1.650320613596787e-18,"# generated using pymatgen data_Al3RuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97374572 _cell_length_b 2.97374572 _cell_length_c 8.91080823 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3RuRh2 _chemical_formula_sum 'Al3 Ru1 Rh2' _cell_volume 78.79973499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66116430 1 Al Al2 1 0.00000000 0.00000000 0.33883583 1 Ru Ru3 1 0.50000000 0.50000000 0.50000007 1 Rh Rh4 1 0.50000000 0.50000000 0.83459861 1 Rh Rh5 1 0.50000000 0.50000000 0.16540152 1 " HRh3Sb,agm002497103,0.3462519644868668,258.7959119365374,158.50896800476173,0.2641443325266256,"# generated using pymatgen data_SbHRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95577955 _cell_length_b 3.95577955 _cell_length_c 3.95577955 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbHRh3 _chemical_formula_sum 'Sb1 H1 Rh3' _cell_volume 61.90079743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " B4NbHf,agm003201971,0.3335016865538576,648.1086646094614,478.1205387692448,0.5967333685933031,"# generated using pymatgen data_HfNbB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11700563 _cell_length_b 3.11700454 _cell_length_c 6.70791456 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbB4 _chemical_formula_sum 'Hf1 Nb1 B4' _cell_volume 56.44079540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999991 1 B B2 1 0.66666672 0.33333345 0.74551258 1 B B3 1 0.66666672 0.33333345 0.25448723 1 B B4 1 0.33333351 0.66666701 0.74551258 1 B B5 1 0.33333351 0.66666701 0.25448723 1 " TiMnFeNb,agm001294424,0.151776901940287,333.0690026713083,310.136494485581,1.3641500120228499e-10,"# generated using pymatgen data_TiMnNbFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20735177 _cell_length_b 4.20735177 _cell_length_c 4.20735177 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnNbFe _chemical_formula_sum 'Ti1 Mn1 Nb1 Fe1' _cell_volume 52.66371284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.75000000 2.25000000 -0.75000000 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Fe Fe3 1 -0.25000000 0.75000000 -0.25000000 1 " Cr2Ru,agm003203678,0.580323606954559,342.6965655505543,310.08273905137906,6.564488991568408,"# generated using pymatgen data_Cr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65772171 _cell_length_b 4.65772171 _cell_length_c 4.65772171 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Ru _chemical_formula_sum 'Cr4 Ru2' _cell_volume 71.45055577 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 Ru Ru5 1 -0.25000000 0.75000000 -0.25000000 1 " Be2Si2La,agm002912182,0.6149076678631901,338.11818261390897,237.20172274931244,6.034796814887851,"# generated using pymatgen data_La(BeSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62825087 _cell_length_b 5.62825087 _cell_length_c 5.62825087 _cell_angle_alpha 60.42855557 _cell_angle_beta 41.69000397 _cell_angle_gamma 41.69000397 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(BeSi)2 _chemical_formula_sum 'La1 Be2 Si2' _cell_volume 78.03355356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.50000000 0.74999996 0.24999996 1 Be Be2 1 0.50000000 0.24999996 -0.25000004 1 Si Si3 1 0.00000000 0.62781089 0.62781089 1 Si Si4 1 0.00000000 0.37218903 0.37218903 1 " Ti2CdIn,agm001228054,0.2926221532554502,249.32681445601315,214.0147913259688,0.0811420844089649,"# generated using pymatgen data_Ti2CdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14344325 _cell_length_b 4.14344325 _cell_length_c 4.22545857 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CdIn _chemical_formula_sum 'Ti2 Cd1 In1' _cell_volume 72.54318821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd2 1 0.00000000 0.00000000 0.50000020 1 In In3 1 0.50000000 0.50000000 0.50000020 1 " Be4VOs,agm001171376,0.2330590946295504,483.3868040289747,373.6899653581246,0.0063222864065364,"# generated using pymatgen data_Be4VOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28471185 _cell_length_b 4.28471185 _cell_length_c 4.28471185 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4VOs _chemical_formula_sum 'Be4 V1 Os1' _cell_volume 55.62241810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87351110 1.62450370 -0.37549630 1 Be Be1 1 -0.37549630 1.12648890 -0.37549630 1 Be Be2 1 -0.37549630 1.62450370 -0.87351110 1 Be Be3 1 -0.37549630 1.62450370 -0.37549630 1 V V4 1 -0.75000000 2.25000000 -0.75000000 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 " PTi,agm002179095,0.3449515420851919,356.89882152034966,310.40495465742674,0.5021363734580393,"# generated using pymatgen data_TiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44476053 _cell_length_b 3.44475933 _cell_length_c 5.96452019 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiP _chemical_formula_sum 'Ti2 P2' _cell_volume 61.29485400 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 P P2 1 0.66666672 0.33333345 0.74999988 1 P P3 1 0.33333351 0.66666701 0.24999994 1 " RePt3,agm003186129,0.5308716785208627,149.5578949635833,111.04172366353072,1.7382703365475374,"# generated using pymatgen data_RePt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74601589 _cell_length_b 2.74601589 _cell_length_c 7.84406855 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePt3 _chemical_formula_sum 'Re1 Pt3' _cell_volume 59.14900912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.50000000 0.50000000 0.00000000 1 Pt Pt1 1 0.00000000 0.00000000 0.76169863 1 Pt Pt2 1 0.00000000 0.00000000 0.23830127 1 Pt Pt3 1 0.50000000 0.50000000 0.49999993 1 " AlTi2In,agm001197804,0.3116607718182523,271.8926584943662,233.4038310313508,0.1634207170166207,"# generated using pymatgen data_Ti2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05665237 _cell_length_b 4.05665237 _cell_length_c 4.15804434 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlIn _chemical_formula_sum 'Ti2 Al1 In1' _cell_volume 68.42655919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.49999980 1 In In3 1 0.50000000 0.50000000 0.49999980 1 " Be2RuAu,agm003186255,0.2760506425271173,387.1822167824316,290.16590449581963,0.057700313049418,"# generated using pymatgen data_Be2RuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90151772 _cell_length_b 3.90151772 _cell_length_c 2.96953097 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2RuAu _chemical_formula_sum 'Be2 Ru1 Au1' _cell_volume 45.20172691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.50000000 0.50000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.50000000 1 " MgZnRh,agm003160967,0.2509554318006827,200.3646903206621,141.44039747367623,0.0079775730923971,"# generated using pymatgen data_MgZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06367399 _cell_length_b 5.06367399 _cell_length_c 5.06367399 _cell_angle_alpha 51.67394620 _cell_angle_beta 35.89743282 _cell_angle_gamma 35.89743282 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnRh _chemical_formula_sum 'Mg1 Zn1 Rh1' _cell_volume 44.39011422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00688930 0.00688930 1 Zn Zn1 1 0.00000000 0.31701955 0.31701955 1 Rh Rh2 1 0.00000000 0.67609136 0.67609136 1 " NbTa2W,agm001217082,0.6405968152807406,206.39074232474192,174.5418325658832,4.9804896234958616,"# generated using pymatgen data_Ta2NbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57707805 _cell_length_b 4.57707805 _cell_length_c 3.24161483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbW _chemical_formula_sum 'Ta2 Nb1 W1' _cell_volume 67.91067487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.00000000 0.00000000 0.50000000 1 " P2Ni2Hf,agm002177865,0.4219828991277881,291.06483701714154,215.31252570242876,1.2320935473101096,"# generated using pymatgen data_Hf(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68341839 _cell_length_b 3.68341711 _cell_length_c 5.90099465 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(NiP)2 _chemical_formula_sum 'Hf1 Ni2 P2' _cell_volume 69.33583584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.66666672 0.33333345 0.35611079 1 Ni Ni2 1 0.33333351 0.66666701 0.64388908 1 P P3 1 0.33333351 0.66666701 0.26446363 1 P P4 1 0.66666672 0.33333345 0.73553625 1 " HRh2PdSn,agm001619016,0.2966319163094405,302.3679513584768,191.95807580100995,0.083757189146787,"# generated using pymatgen data_SnHPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00039131 _cell_length_b 4.00039131 _cell_length_c 3.92377581 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnHPdRh2 _chemical_formula_sum 'Sn1 H1 Pd1 Rh2' _cell_volume 62.79269686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.50000000 0.49999990 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.49999990 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.50000000 0.00000000 1 " TcTa,agm001191649,0.1353472786979726,275.3450885298329,255.3672090375129,2.020654971487051e-17,"# generated using pymatgen data_TaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15219062 _cell_length_b 3.15219062 _cell_length_c 3.15219062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc _chemical_formula_sum 'Ta1 Tc1' _cell_volume 31.32112975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 " MoTcHfTa,agm001391549,0.3578765130612982,239.24804251783115,215.72883704898044,0.4549414556486561,"# generated using pymatgen data_HfTaTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53723982 _cell_length_b 4.53723982 _cell_length_c 4.53723982 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaTcMo _chemical_formula_sum 'Hf1 Ta1 Tc1 Mo1' _cell_volume 66.04808128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " MgTiCu2,agm002161446,0.2883483817853539,216.17949639581664,166.43858803456394,0.0540537997631409,"# generated using pymatgen data_MgTiCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29919542 _cell_length_b 4.29919542 _cell_length_c 4.29919542 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiCu2 _chemical_formula_sum 'Mg1 Ti1 Cu2' _cell_volume 56.18838673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.50000000 1 Cu Cu2 1 0.25000000 0.25000000 0.25000000 1 Cu Cu3 1 0.75000000 0.75000000 0.75000000 1 " Al2FeCu,agm002367811,0.2220684309491449,310.41389751002214,224.52294101831967,0.0015077408507111,"# generated using pymatgen data_Al2FeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89966461 _cell_length_b 2.89966461 _cell_length_c 5.74344109 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2FeCu _chemical_formula_sum 'Al2 Fe1 Cu1' _cell_volume 48.29116786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.23179304 1 Al Al1 1 0.50000000 0.50000000 0.76820706 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000005 1 " CNb2Au,agm003636825,0.4709894398920825,346.7041477525813,176.41124872491494,1.7118475582991308,"# generated using pymatgen data_Nb2AuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11926798 _cell_length_b 7.11926744 _cell_length_c 7.11926798 _cell_angle_alpha 25.47747061 _cell_angle_beta 25.47749991 _cell_angle_gamma 25.47747061 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2AuC _chemical_formula_sum 'Nb2 Au1 C1' _cell_volume 58.77351524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27647165 0.27647165 0.27647165 1 Nb Nb1 1 0.72352807 0.72352807 0.72352807 1 Au Au2 1 0.49999986 0.49999986 0.49999986 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " GaHfNb2,subst1672361,1.584145216240945,138.6166252809284,95.6121882154198,13.242157784666253,"# generated using pymatgen data_HfNb2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80222703 _cell_length_b 4.29199892 _cell_length_c 4.29199892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Ga _chemical_formula_sum 'Hf1 Nb2 Ga1' _cell_volume 70.04179256 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000000 1 " Nb3Au,agm001828555,0.6836255808573276,195.81880214447483,163.57964412802724,5.5607299624613695,"# generated using pymatgen data_Nb3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37216423 _cell_length_b 4.37216423 _cell_length_c 3.61027963 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Au _chemical_formula_sum 'Nb3 Au1' _cell_volume 69.01345570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.50000000 1 Nb Nb2 1 0.00000000 0.50000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " GaRu2Hf,agm001206553,0.2839292515452876,212.5042677189191,188.03198643224312,0.0515624265655366,"# generated using pymatgen data_HfGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31393198 _cell_length_b 4.31393198 _cell_length_c 3.19865977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGaRu2 _chemical_formula_sum 'Hf1 Ga1 Ru2' _cell_volume 59.52708754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Ga Ga1 1 0.00000000 0.00000000 0.50000013 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " CuRhPt2,agm002334664,0.2892352504774814,202.0460166263369,181.57288699694263,0.0608875400445659,"# generated using pymatgen data_CuPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64909639 _cell_length_b 4.64909639 _cell_length_c 4.64909639 _cell_angle_alpha 70.96182673 _cell_angle_beta 48.46334812 _cell_angle_gamma 48.46334812 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPt2Rh _chemical_formula_sum 'Cu1 Pt2 Rh1' _cell_volume 55.13496697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 -0.50000000 0.75000010 0.25000010 1 Pt Pt2 1 0.50000000 0.25000010 -0.24999990 1 Rh Rh3 1 0.00000000 0.50000025 0.50000025 1 " ZrNbTa2,agm001146455,1.3187881538291109,157.9867888142086,130.0325732496232,14.323186748503591,"# generated using pymatgen data_ZrTa2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30803807 _cell_length_b 3.30803807 _cell_length_c 6.84656039 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTa2Nb _chemical_formula_sum 'Zr1 Ta2 Nb1' _cell_volume 74.92270389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.77420347 1 Ta Ta2 1 0.00000000 0.00000000 0.22579643 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 " W3Re,agm003165666,0.6857247599484247,202.5073684919105,192.5692238864468,6.5671372669110815,"# generated using pymatgen data_ReW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19132021 _cell_length_b 5.19131858 _cell_length_c 5.19132021 _cell_angle_alpha 117.00489180 _cell_angle_beta 117.00492301 _cell_angle_gamma 117.00489180 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReW3 _chemical_formula_sum 'Re1 W3' _cell_volume 61.65897852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.49999859 0.49999848 0.99999836 1 W W2 1 0.49999924 -0.00000076 0.49999924 1 W W3 1 -0.00000064 0.49999924 0.49999912 1 " AlRe2,agm003161296,0.3528867342264208,251.55409708750383,205.6389194766086,0.3930430392316373,"# generated using pymatgen data_AlRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20502921 _cell_length_b 5.20502921 _cell_length_c 5.20502921 _cell_angle_alpha 47.81900341 _cell_angle_beta 33.30729792 _cell_angle_gamma 33.30729792 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRe2 _chemical_formula_sum 'Al1 Re2' _cell_volume 42.35191613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 0.49999994 1 Re Re1 1 0.00000000 0.83033362 0.83033362 1 Re Re2 1 0.00000000 0.16966626 0.16966626 1 " Hf,subst15333,1.0424908439752438,128.4257257561129,121.00048261935234,9.508189554181824,"# generated using pymatgen data_Hf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13012284 _cell_length_b 3.13012284 _cell_length_c 3.13012284 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf _chemical_formula_sum Hf1 _cell_volume 21.68548530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " Cr2Hf4Tc6,subst485131,0.9435374634628464,224.62227615292463,192.58508602087565,12.942172322923076,"# generated using pymatgen data_Hf2CrTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18910259 _cell_length_b 5.18910259 _cell_length_c 8.20294422 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CrTc3 _chemical_formula_sum 'Hf4 Cr2 Tc6' _cell_volume 191.28675690 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43919786 1 Hf Hf1 1 0.66666700 0.33333300 0.56080214 1 Hf Hf2 1 0.66666700 0.33333300 0.93919786 1 Hf Hf3 1 0.33333300 0.66666700 0.06080214 1 Cr Cr4 1 1.00000000 0.00000000 0.50000000 1 Cr Cr5 1 1.00000000 1.00000000 0.00000000 1 Tc Tc6 1 0.83080660 0.16919340 0.25000000 1 Tc Tc7 1 0.83080660 0.66161320 0.25000000 1 Tc Tc8 1 0.33838680 0.16919340 0.25000000 1 Tc Tc9 1 0.16919340 0.83080660 0.75000000 1 Tc Tc10 1 0.16919340 0.33838680 0.75000000 1 Tc Tc11 1 0.66161320 0.83080660 0.75000000 1 " Re4Sc2,subst84426,0.5880253201130362,213.0247260303764,192.8834780590176,4.25825768047431,"# generated using pymatgen data_ScRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23917393 _cell_length_b 5.23917393 _cell_length_c 5.23917393 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRe2 _chemical_formula_sum 'Sc2 Re4' _cell_volume 101.68887684 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Re Re2 1 0.12500000 0.62500000 0.12500000 1 Re Re3 1 0.12500000 0.12500000 0.62500000 1 Re Re4 1 0.62500000 0.12500000 0.12500000 1 Re Re5 1 0.12500000 0.12500000 0.12500000 1 " MgSc2In,agm003187911,0.17790928828552,236.5289853700621,187.5698219392152,1.7416538378953171e-06,"# generated using pymatgen data_MgSc2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57006334 _cell_length_b 3.57006334 _cell_length_c 6.87867667 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2In _chemical_formula_sum 'Mg1 Sc2 In1' _cell_volume 87.67115736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Sc Sc1 1 0.00000000 0.00000000 0.74787909 1 Sc Sc2 1 0.00000000 0.00000000 0.25212107 1 In In3 1 0.50000000 0.50000000 0.00000000 1 " VMnGeOs,agm001290006,0.3430861287495339,267.4918364821804,232.79364995263413,0.3615614513313962,"# generated using pymatgen data_MnVGeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14234427 _cell_length_b 4.14234427 _cell_length_c 4.14234427 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVGeOs _chemical_formula_sum 'Mn1 V1 Ge1 Os1' _cell_volume 50.26012596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.50000000 1.50000000 -0.50000000 1 V V1 1 -0.25000000 0.75000000 -0.25000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " SiCu6Au,agm003770157,0.2784999116527008,240.0140055113301,200.36817668285352,0.044160763506557,"# generated using pymatgen data_Cu6SiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23262224 _cell_length_b 5.23262041 _cell_length_c 4.09957115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu6SiAu _chemical_formula_sum 'Cu6 Si1 Au1' _cell_volume 97.20925699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50250876 0.49749153 0.00000000 1 Cu Cu1 1 0.50250865 0.00501729 0.00000000 1 Cu Cu2 1 0.99498276 0.49749153 0.00000000 1 Cu Cu3 1 0.17369926 0.82630132 0.50000026 1 Cu Cu4 1 0.17369914 0.34739829 0.50000026 1 Cu Cu5 1 0.65260206 0.82630132 0.50000026 1 Si Si6 1 0.66666672 0.33333345 0.50000026 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 " Nb2ReOs,agm001149865,0.7709269759153482,201.6448585039151,170.8391824190072,7.731370146319518,"# generated using pymatgen data_Nb2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16272178 _cell_length_b 3.16272178 _cell_length_c 6.32405512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReOs _chemical_formula_sum 'Nb2 Re1 Os1' _cell_volume 63.25831584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75386947 1 Nb Nb1 1 0.00000000 0.00000000 0.24613068 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000010 1 " BeCrFe2,agm002138594,0.2107129947683929,378.09000600531385,349.1040198987338,0.0007346802371339,"# generated using pymatgen data_BeCrFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78534279 _cell_length_b 3.78534279 _cell_length_c 3.78534279 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrFe2 _chemical_formula_sum 'Be1 Cr1 Fe2' _cell_volume 38.35311519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 -0.75000000 2.25000000 -0.75000000 1 Fe Fe3 1 -0.25000000 0.75000000 -0.25000000 1 " Ru2TaPt,agm003186683,0.3928551616343654,237.7568800659405,222.1274858627445,0.851955557471819,"# generated using pymatgen data_TaRu2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89661542 _cell_length_b 3.89661542 _cell_length_c 3.83242258 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRu2Pt _chemical_formula_sum 'Ta1 Ru2 Pt1' _cell_volume 58.19001659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 0.49999990 1 " CuZn2Ru,agm003164943,0.1622409567523026,211.90276872822457,181.79779084183423,1.324909433509658e-08,"# generated using pymatgen data_Zn2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91847150 _cell_length_b 3.91847150 _cell_length_c 3.31688425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CuRu _chemical_formula_sum 'Zn2 Cu1 Ru1' _cell_volume 50.92883017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.00000000 0.00000000 1 Zn Zn1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 " H2Nb2Re,agm002925290,0.584753298181288,433.3464040438011,240.73591938349344,5.254205318126471,"# generated using pymatgen data_Nb2ReH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23206046 _cell_length_b 6.23206046 _cell_length_c 6.23206046 _cell_angle_alpha 41.05921126 _cell_angle_beta 28.71557465 _cell_angle_gamma 28.71557465 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReH2 _chemical_formula_sum 'Nb2 Re1 H2' _cell_volume 55.75433993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.63922936 0.63922936 1 Nb Nb1 1 0.00000000 0.36077080 0.36077080 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000008 0.25000008 1 H H4 1 0.50000000 0.25000008 0.75000008 1 " Ta3Os,agm003188727,0.2183517147113126,219.1155456987549,203.60382692409723,0.0009593005558199,"# generated using pymatgen data_Ta3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54140991 _cell_length_b 4.54140991 _cell_length_c 3.18630315 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Os _chemical_formula_sum 'Ta3 Os1' _cell_volume 65.71560351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Ta Ta1 1 0.00000000 0.50000000 0.49999986 1 Ta Ta2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " CuZn3,agm002147128,0.2554080643562459,207.8668141489839,184.1486252483728,0.0133871464886188,"# generated using pymatgen data_Zn3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72910279 _cell_length_b 3.72910279 _cell_length_c 3.72910279 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Cu _chemical_formula_sum 'Zn3 Cu1' _cell_volume 51.85767768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.50000000 0.50000000 1 Zn Zn1 1 0.50000000 0.00000000 0.50000000 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 " V2GaW,agm001229724,0.3760664849392241,279.61991603294723,230.86288554396893,0.6782172364536805,"# generated using pymatgen data_V2GaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13481714 _cell_length_b 4.13481714 _cell_length_c 3.23640820 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GaW _chemical_formula_sum 'V2 Ga1 W1' _cell_volume 55.33194139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Ga Ga2 1 0.00000000 0.00000000 0.50000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " TiNbTc2,agm001229002,0.313641395958286,294.26998750890726,277.1540418132727,0.205354522376598,"# generated using pymatgen data_TiNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40469222 _cell_length_b 4.40469222 _cell_length_c 3.11386633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbTc2 _chemical_formula_sum 'Ti1 Nb1 Tc2' _cell_volume 60.41309709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " AlTcWOs,agm001391318,0.2442685833508337,254.6123579796766,227.6890366376207,0.0084887321283631,"# generated using pymatgen data_AlTcOsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32162967 _cell_length_b 4.32162967 _cell_length_c 4.32162967 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcOsW _chemical_formula_sum 'Al1 Tc1 Os1 W1' _cell_volume 57.07259883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Ni2NbRu,agm001217806,0.2546902631012666,267.0129039533439,249.3523854516818,0.0174114529775585,"# generated using pymatgen data_NbNi2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66853370 _cell_length_b 3.66853370 _cell_length_c 3.77970494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi2Ru _chemical_formula_sum 'Nb1 Ni2 Ru1' _cell_volume 50.86779633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 1 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.49999981 1 " ScMo2,agm001851610,0.4792653657723661,258.975868801317,238.68138998429205,2.48606334433188,"# generated using pymatgen data_ScMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52216784 _cell_length_b 5.52216784 _cell_length_c 5.52216784 _cell_angle_alpha 48.08117061 _cell_angle_beta 33.48414086 _cell_angle_gamma 33.48414086 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMo2 _chemical_formula_sum 'Sc1 Mo2' _cell_volume 51.04568719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.68434926 0.68434926 1 Mo Mo2 1 0.00000000 0.31565105 0.31565105 1 " Hf2Os4,subst906329,0.7989290670683936,155.02144380898173,129.93802361372855,6.354236706729716,"# generated using pymatgen data_HfOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17827260 _cell_length_b 5.17827260 _cell_length_c 5.17827260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfOs2 _chemical_formula_sum 'Hf2 Os4' _cell_volume 98.18377564 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37500000 0.87500000 0.87500000 1 Hf Hf1 1 0.62500000 0.12500000 0.12500000 1 Os Os2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.50000000 1 Os Os4 1 0.00000000 0.50000000 0.50000000 1 Os Os5 1 0.00000000 0.50000000 0.00000000 1 " Al2TiTa,agm001196576,0.4966693922516607,251.16608816714137,164.15689182745004,1.990984399666722,"# generated using pymatgen data_TaTiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96203125 _cell_length_b 3.96203125 _cell_length_c 4.06213990 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiAl2 _chemical_formula_sum 'Ta1 Ti1 Al2' _cell_volume 63.76621950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Ti Ti1 1 0.00000000 0.00000000 0.49999980 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.00000000 0.00000000 1 " Be4VFe,agm001171365,0.3339497479211532,488.63067709422353,392.58641015004326,0.4950205960801382,"# generated using pymatgen data_Be4VFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18172909 _cell_length_b 4.18172909 _cell_length_c 4.18172909 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4VFe _chemical_formula_sum 'Be4 V1 Fe1' _cell_volume 51.70739800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87453980 1.62484660 -0.37515340 1 Be Be1 1 -0.37515340 1.12546020 -0.37515340 1 Be Be2 1 -0.37515340 1.62484660 -0.87453980 1 Be Be3 1 -0.37515340 1.62484660 -0.37515340 1 V V4 1 -0.75000000 2.25000000 -0.75000000 1 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1 " C2ScCr,agm002202008,0.4969170483884738,612.3091881665416,473.19198425062126,5.742523364111418,"# generated using pymatgen data_ScCrC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20207087 _cell_length_b 3.20206975 _cell_length_c 9.01106610 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCrC2 _chemical_formula_sum 'Sc2 Cr2 C4' _cell_volume 80.01446091 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 0.66666672 0.33333345 0.75000009 1 Cr Cr3 1 0.33333351 0.66666701 0.25000002 1 C C4 1 0.66666672 0.33333345 0.16420857 1 C C5 1 0.33333351 0.66666701 0.66420864 1 C C6 1 0.66666672 0.33333345 0.33579147 1 C C7 1 0.33333351 0.66666701 0.83579151 1 " Rh2HfAu,agm002379632,0.2387288867847619,201.82213046897724,184.074287205311,0.0047211283222356,"# generated using pymatgen data_HfRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05079438 _cell_length_b 4.05079438 _cell_length_c 3.78005143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfRh2Au _chemical_formula_sum 'Hf1 Rh2 Au1' _cell_volume 62.02661867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.50000000 0.49999989 1 Rh Rh2 1 0.50000000 0.00000000 0.49999989 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 " BeCrNi2,agm003172548,0.2697563318545682,351.09287037202,318.11085490349177,0.0477828246528301,"# generated using pymatgen data_BeCrNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45692744 _cell_length_b 2.45692744 _cell_length_c 6.38138011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrNi2 _chemical_formula_sum 'Be1 Cr1 Ni2' _cell_volume 38.52115294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.50000000 0.50000000 0.49999996 1 Ni Ni2 1 0.00000000 0.00000000 0.78218143 1 Ni Ni3 1 0.00000000 0.00000000 0.21781850 1 " CInHf2,agm005117900,0.1839705463646342,345.9084134074734,201.87689561756252,7.222289255750914e-06,"# generated using pymatgen data_Hf2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62327091 _cell_length_b 7.62327092 _cell_length_c 7.62327091 _cell_angle_alpha 24.87967397 _cell_angle_beta 24.87962280 _cell_angle_gamma 24.87967397 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2InC _chemical_formula_sum 'Hf2 In1 C1' _cell_volume 68.97545947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94560090 0.94560470 0.94560090 1 Hf Hf1 1 0.72179616 0.72179906 0.72179616 1 In In2 1 0.50011276 0.50011477 0.50011276 1 C C3 1 0.33248559 0.33248693 0.33248559 1 " Ti2GaW,agm001228182,0.3778859335930439,274.9183197047161,238.34234538492643,0.7216490796609731,"# generated using pymatgen data_Ti2GaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27410504 _cell_length_b 4.27410504 _cell_length_c 3.34102945 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaW _chemical_formula_sum 'Ti2 Ga1 W1' _cell_volume 61.03383881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga2 1 0.00000000 0.00000000 0.50000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " PSc2Te,agm003186650,0.184115761881574,299.8913526855773,253.50025101634333,9.338712104103128e-06,"# generated using pymatgen data_Sc2TeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06845559 _cell_length_b 7.06845448 _cell_length_c 7.06845559 _cell_angle_alpha 31.27023300 _cell_angle_beta 31.27023115 _cell_angle_gamma 31.27023300 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TeP _chemical_formula_sum 'Sc2 Te1 P1' _cell_volume 84.44904170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93151825 0.93152125 0.93151825 1 Sc Sc1 1 0.73601884 0.73602120 0.73601884 1 Te Te2 1 0.50098518 0.50098679 0.50098518 1 P P3 1 0.33147593 0.33147699 0.33147593 1 " ScRu2W,agm002184792,0.816335044538989,202.4829289550873,185.39025271231108,9.44309169601078,"# generated using pymatgen data_ScRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40252169 _cell_length_b 4.40252169 _cell_length_c 4.40252169 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRu2W _chemical_formula_sum 'Sc1 Ru2 W1' _cell_volume 60.33780613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " Be4CoZn,agm003204379,0.2689881155975548,560.0321367338674,417.5282046084065,0.0605736581510013,"# generated using pymatgen data_Be4ZnCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18992448 _cell_length_b 4.18992448 _cell_length_c 4.18992448 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4ZnCo _chemical_formula_sum 'Be4 Zn1 Co1' _cell_volume 52.01200425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37596750 1.62403250 -0.37596750 1 Be Be1 1 -0.87209750 1.62403250 -0.37596750 1 Be Be2 1 -0.37596750 1.62403250 -0.87209750 1 Be Be3 1 -0.37596750 1.12790250 -0.37596750 1 Zn Zn4 1 0.00000000 0.00000000 0.00000000 1 Co Co5 1 -0.75000000 2.25000000 -0.75000000 1 " Zr5Hf,agm002247203,0.7201247329312863,168.71271060304113,144.12312528834832,5.572392649200912,"# generated using pymatgen data_HfZr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51757835 _cell_length_b 5.51757642 _cell_length_c 5.08586647 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr5 _chemical_formula_sum 'Hf1 Zr5' _cell_volume 134.08876781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 1 Zr Zr1 1 0.00000006 0.32994752 0.00000000 1 Zr Zr2 1 0.67005277 0.67005294 0.00000000 1 Zr Zr3 1 0.32994740 0.00000000 0.00000000 1 Zr Zr4 1 0.66666672 0.33333345 0.49999978 1 Zr Zr5 1 0.33333351 0.66666701 0.49999978 1 " BW2,agm003202742,0.7874420539758195,288.3048537812166,191.52025628635076,9.13606192892058,"# generated using pymatgen data_BW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57977987 _cell_length_b 4.57977987 _cell_length_c 4.57977987 _cell_angle_alpha 117.35725698 _cell_angle_beta 74.32196723 _cell_angle_gamma 74.32196723 _symmetry_Int_Tables_number 1 _chemical_formula_structural BW2 _chemical_formula_sum 'B2 W4' _cell_volume 72.88142774 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.75000046 0.75000046 1 B B1 1 0.00000000 0.25000012 0.25000012 1 W W2 1 0.16064200 0.66967935 0.16967935 1 W W3 1 -0.50000000 0.83032135 0.66967935 1 W W4 1 -0.16064200 0.33032100 -0.16967900 1 W W5 1 0.50000000 0.16967900 -0.66967900 1 " SiNb6Os,agm003763757,0.562896875892802,260.6284442357726,237.3531159207577,4.54545536149856,"# generated using pymatgen data_Nb6SiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08951262 _cell_length_b 5.08951262 _cell_length_c 5.08951262 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiOs _chemical_formula_sum 'Nb6 Si1 Os1' _cell_volume 131.83435111 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24716290 1 Nb Nb1 1 0.75283710 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24716290 0.00000000 1 Nb Nb3 1 0.24716290 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75283710 1 Nb Nb5 1 0.50000000 0.75283710 0.00000000 1 Si Si6 1 0.50000000 0.50000000 0.50000000 1 Os Os7 1 0.00000000 0.00000000 0.00000000 1 " BCCuY,agm002137562,0.5575514058088207,538.9648916925156,409.85353354846507,7.626665763794045,"# generated using pymatgen data_YCuBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54986888 _cell_length_b 3.54986888 _cell_length_c 7.80363772 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuBC _chemical_formula_sum 'Y2 Cu2 B2 C2' _cell_volume 98.33807984 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83763936 1 Y Y1 1 0.50000000 0.00000000 0.16236059 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 B B4 1 0.50000000 0.00000000 0.66787397 1 B B5 1 0.00000000 0.50000000 0.33212599 1 C C6 1 0.00000000 0.50000000 0.14493035 1 C C7 1 0.50000000 0.00000000 0.85506960 1 " NNb3Pt,subst14869,1.1126018829760034,216.31838026022388,51.27026188263596,4.520634956327043,"# generated using pymatgen data_Nb3PtN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18610125 _cell_length_b 4.18610125 _cell_length_c 4.18610125 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3PtN _chemical_formula_sum 'Nb3 Pt1 N1' _cell_volume 73.35490972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.00000000 0.50000000 0.50000000 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " SiCrMn2,agm002740726,0.6197602040957102,295.1875565431734,267.85975292794336,6.937667663622833,"# generated using pymatgen data_Mn2CrSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91369790 _cell_length_b 3.91369790 _cell_length_c 3.91369790 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CrSi _chemical_formula_sum 'Mn2 Cr1 Si1' _cell_volume 42.38838801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.25000000 0.75000000 -0.25000000 1 Mn Mn1 1 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 -0.50000000 1.50000000 -0.50000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 " TiTc2Re,agm002746608,0.7491314409735111,239.15272975730895,211.53311808865604,8.960298159459322,"# generated using pymatgen data_TiReTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33213154 _cell_length_b 4.33213154 _cell_length_c 4.33213154 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReTc2 _chemical_formula_sum 'Ti1 Re1 Tc2' _cell_volume 57.48968227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 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 " Hf3Sn,subst15583,0.6304394814771082,135.67208522487644,118.8041201773503,3.2367084565225683,"# generated using pymatgen data_Hf3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37818555 _cell_length_b 4.37818555 _cell_length_c 4.37818555 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Sn _chemical_formula_sum 'Hf3 Sn1' _cell_volume 83.92328807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " Sn2Ti,subst1309571,0.563562095395966,184.46096649994644,151.04512859496114,2.910961638427308,"# generated using pymatgen data_TiSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60356361 _cell_length_b 3.60356460 _cell_length_c 5.37139388 _cell_angle_alpha 109.60751552 _cell_angle_beta 109.60750980 _cell_angle_gamma 89.99205926 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSn2 _chemical_formula_sum 'Ti1 Sn2' _cell_volume 61.39727405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.15784152 0.15784152 0.31591583 1 Sn Sn1 1 0.84215848 0.84215848 0.68408417 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 " CaGa2Y,agm001123250,0.4678299685464663,167.3823684442351,134.01720732570274,1.2595658002560757,"# generated using pymatgen data_CaYGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55684608 _cell_length_b 3.55684608 _cell_length_c 7.17008596 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYGa2 _chemical_formula_sum 'Ca1 Y1 Ga2' _cell_volume 90.70986223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Y Y1 1 0.50000000 0.50000000 0.00000000 1 Ga Ga2 1 0.00000000 0.00000000 0.75751311 1 Ga Ga3 1 0.00000000 0.00000000 0.24248693 1 " V5Mn3,agm003290777,0.2131113821407941,371.8389098601725,341.0874442137615,0.0009361162600118,"# generated using pymatgen data_Mn3V5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85200586 _cell_length_b 2.85200586 _cell_length_c 11.59161275 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3V5 _chemical_formula_sum 'Mn3 V5' _cell_volume 94.28545248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.12302449 1 Mn Mn1 1 0.50000000 0.50000000 0.87697553 1 Mn Mn2 1 0.00000000 0.00000000 0.50000002 1 V V3 1 0.00000000 0.00000000 0.24376811 1 V V4 1 0.50000000 0.50000000 0.62168532 1 V V5 1 0.50000000 0.50000000 0.37831471 1 V V6 1 0.00000000 0.00000000 0.75623191 1 V V7 1 0.00000000 0.00000000 0.00000000 1 " LiAlSiCo,agm001306784,0.2945672256459117,372.0844268256922,309.7549062852284,0.1257719078665871,"# generated using pymatgen data_LiAlCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99455213 _cell_length_b 3.99455213 _cell_length_c 3.99455213 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlCoSi _chemical_formula_sum 'Li1 Al1 Co1 Si1' _cell_volume 45.07017880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.75000000 2.25000000 -0.75000000 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 -0.25000000 0.75000000 -0.25000000 1 " LiCoGaGe,agm001287050,0.4341240947706498,221.965524094502,184.91154690616807,1.22191142849542,"# generated using pymatgen data_LiGaCoGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10291417 _cell_length_b 4.10291417 _cell_length_c 4.10291417 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaCoGe _chemical_formula_sum 'Li1 Ga1 Co1 Ge1' _cell_volume 48.83849798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 -0.25000000 0.75000000 -0.25000000 1 Ge Ge3 1 -0.50000000 1.50000000 -0.50000000 1 " CSc2I,agm002330471,0.2832500966602089,410.4673839327887,318.4789621500522,0.0850938057382062,"# generated using pymatgen data_Sc2CI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07880556 _cell_length_b 7.07880707 _cell_length_c 7.07880556 _cell_angle_alpha 28.95292663 _cell_angle_beta 28.95290543 _cell_angle_gamma 28.95292663 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CI _chemical_formula_sum 'Sc2 C1 I1' _cell_volume 73.51863226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77926093 0.77925823 0.77926093 1 Sc Sc1 1 0.22074051 0.22073974 0.22074051 1 C C2 1 0.50000072 0.49999898 0.50000072 1 I I3 1 0.00000000 0.00000000 0.00000000 1 " Nb4Mo3,agm003290149,0.4142914609901778,252.30018709656264,209.79962251391464,1.0876166733297945,"# generated using pymatgen data_Nb4Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02534919 _cell_length_b 7.02534841 _cell_length_c 7.02534919 _cell_angle_alpha 37.49547513 _cell_angle_beta 37.49545170 _cell_angle_gamma 37.49547513 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4Mo3 _chemical_formula_sum 'Nb4 Mo3' _cell_volume 115.21593415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93004362 0.93004613 0.93004362 1 Nb Nb1 1 0.06995498 0.06995517 0.06995498 1 Nb Nb2 1 0.78542822 0.78543034 0.78542822 1 Nb Nb3 1 0.21457038 0.21457096 0.21457038 1 Mo Mo4 1 0.64241558 0.64241731 0.64241558 1 Mo Mo5 1 0.49999930 0.50000065 0.49999930 1 Mo Mo6 1 0.35758305 0.35758402 0.35758305 1 " CuNb3,subst33634,0.7722048118151668,206.2044816886324,183.8677777248477,8.333601223555583,"# generated using pymatgen data_Nb3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50721618 _cell_length_b 4.50721618 _cell_length_c 4.50721618 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Cu _chemical_formula_sum 'Nb3 Cu1' _cell_volume 64.74558617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 " BeRu,agm003163096,0.3288214739453319,365.82645347053136,311.3828342147447,0.3464167000932131,"# generated using pymatgen data_BeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75175800 _cell_length_b 2.75175800 _cell_length_c 5.61465400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRu _chemical_formula_sum 'Be2 Ru2' _cell_volume 42.51512618 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.09461676 1 Be Be1 1 0.00000000 0.50000000 0.90538334 1 Ru Ru2 1 0.50000000 0.00000000 0.65067703 1 Ru Ru3 1 0.00000000 0.50000000 0.34932302 1 " TiNb2Tc,agm001116468,0.5407641126799323,261.08073504154527,239.3734221784869,3.990477430090992,"# generated using pymatgen data_TiNb2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14610826 _cell_length_b 3.14610826 _cell_length_c 6.55978044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Tc _chemical_formula_sum 'Ti1 Nb2 Tc1' _cell_volume 64.92868840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Nb Nb1 1 0.00000000 0.00000000 0.76134872 1 Nb Nb2 1 0.00000000 0.00000000 0.23865138 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Hf4Os2Tc6,subst193737,0.775846267237158,207.41417150385456,174.0506894874892,7.99059460522545,"# generated using pymatgen data_Hf2Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10370304 _cell_length_b 5.10370304 _cell_length_c 8.71225163 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Tc3Os _chemical_formula_sum 'Hf4 Tc6 Os2' _cell_volume 196.53134976 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666600 0.43598145 1 Hf Hf1 1 0.66666700 0.33333300 0.93598145 1 Hf Hf2 1 0.66666700 0.33333300 0.56401855 1 Hf Hf3 1 0.33333300 0.66666600 0.06401855 1 Tc Tc4 1 0.65497647 0.82748774 0.75000000 1 Tc Tc5 1 0.34502453 0.17251226 0.25000000 1 Tc Tc6 1 0.82748774 0.17251226 0.25000000 1 Tc Tc7 1 0.17251226 0.34502453 0.75000000 1 Tc Tc8 1 0.17251126 0.82748774 0.75000000 1 Tc Tc9 1 0.82748774 0.65497547 0.25000000 1 Os Os10 1 0.00000100 0.00000000 0.50000000 1 Os Os11 1 0.00000100 0.00000000 0.00000000 1 " Al3Ga,agm001280737,0.497343840177642,277.80191435947904,227.15680872191297,2.7642381538169274,"# generated using pymatgen data_Al3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98585792 _cell_length_b 4.98585792 _cell_length_c 4.98585792 _cell_angle_alpha 68.86913695 _cell_angle_beta 47.13684526 _cell_angle_gamma 47.13684526 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ga _chemical_formula_sum 'Al3 Ga1' _cell_volume 65.37246815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.24999995 -0.25000005 1 Al Al1 1 -0.50000000 0.74999995 0.24999995 1 Al Al2 1 0.00000000 0.49999985 0.49999985 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " NbTa2Re,agm001217080,0.4019047526677045,228.2700417826719,195.902744833002,0.8582020800526152,"# generated using pymatgen data_Ta2NbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53957049 _cell_length_b 4.53957049 _cell_length_c 3.22098869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbRe _chemical_formula_sum 'Ta2 Nb1 Re1' _cell_volume 66.37716953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.50000000 0.50000000 0.49999986 1 Re Re3 1 0.00000000 0.00000000 0.49999986 1 " HMo2OsTc,subst656971,1.0708784231436492,249.3300055773589,185.4308437698827,15.432599959586474,"# generated using pymatgen data_TcMo2HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95862260 _cell_length_b 3.95862260 _cell_length_c 3.88003824 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2HOs _chemical_formula_sum 'Tc1 Mo2 H1 Os1' _cell_volume 60.80288754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.50000000 1 Tc Tc4 1 0.50000000 0.50000000 0.50000000 1 " CuPd2Ta,agm002208696,0.2306702762173575,211.6452327445488,186.85177832245603,0.0026210858755605,"# generated using pymatgen data_TaCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72220922 _cell_length_b 4.72220922 _cell_length_c 4.72220922 _cell_angle_alpha 70.22310976 _cell_angle_beta 47.99625350 _cell_angle_gamma 47.99625350 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCuPd2 _chemical_formula_sum 'Ta1 Cu1 Pd2' _cell_volume 56.99407334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.50000010 0.50000010 1 Pd Pd2 1 0.50000000 0.75000010 0.25000010 1 Pd Pd3 1 0.50000000 0.25000010 0.75000010 1 " VTcTa2,agm001100503,0.3231373175760008,269.86910422467616,233.40368835047616,0.2245326795348154,"# generated using pymatgen data_Ta2VTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43606549 _cell_length_b 4.43606549 _cell_length_c 4.43606549 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VTc _chemical_formula_sum 'Ta2 V1 Tc1' _cell_volume 61.72752276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " HNTa2,agm001945813,0.3459137218215339,519.0227033216617,286.74323246248065,0.4744470216743278,"# generated using pymatgen data_Ta2HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54022060 _cell_length_b 5.54021911 _cell_length_c 5.54022060 _cell_angle_alpha 31.04831835 _cell_angle_beta 31.04835210 _cell_angle_gamma 31.04831835 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2HN _chemical_formula_sum 'Ta2 H1 N1' _cell_volume 40.13198961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74761725 0.74761967 0.74761725 1 Ta Ta1 1 0.25238163 0.25238245 0.25238163 1 H H2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.49999946 0.50000108 0.49999946 1 " Tc2HfW,agm001146304,0.1964591058333537,251.3250819163668,223.8343484370728,7.258816014632836e-05,"# generated using pymatgen data_HfTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14749100 _cell_length_b 3.14749100 _cell_length_c 6.38048989 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2W _chemical_formula_sum 'Hf1 Tc2 W1' _cell_volume 63.20959664 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Tc Tc1 1 0.00000000 0.00000000 0.76250585 1 Tc Tc2 1 0.00000000 0.00000000 0.23749395 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " TiMnMoRe,agm001294526,0.2130127766450141,316.72055568690587,294.2306715229427,0.0007988985025749,"# generated using pymatgen data_TiMnReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28111743 _cell_length_b 4.28111743 _cell_length_c 4.28111743 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnReMo _chemical_formula_sum 'Ti1 Mn1 Re1 Mo1' _cell_volume 55.48255156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.25000000 0.75000000 -0.25000000 1 Re Re2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " LaLu3,agm001191006,0.8731660216356076,100.19397522222135,91.68785955562905,5.3327054002189165,"# generated using pymatgen data_LaLu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89242215 _cell_length_b 4.89242215 _cell_length_c 4.89242215 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaLu3 _chemical_formula_sum 'La1 Lu3' _cell_volume 117.10401138 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " BeGeY,agm001276654,0.2846805633887085,376.7086462934965,304.7277458011905,0.0860830768748086,"# generated using pymatgen data_YBeGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88985995 _cell_length_b 3.88985859 _cell_length_c 4.00631457 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBeGe _chemical_formula_sum 'Y1 Be1 Ge1' _cell_volume 52.49807831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999981 1 Be Be1 1 0.66666672 0.33333345 0.00000000 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 " V3NbMo2,agm003416671,0.6190292841395287,270.1189211222293,222.60485600771955,5.760509476677029,"# generated using pymatgen data_NbV3Mo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05694931 _cell_length_b 3.05694931 _cell_length_c 9.26037069 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV3Mo2 _chemical_formula_sum 'Nb1 V3 Mo2' _cell_volume 86.53759997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.67691733 1 V V3 1 0.00000000 0.00000000 0.32308274 1 Mo Mo4 1 0.50000000 0.50000000 0.83499988 1 Mo Mo5 1 0.50000000 0.50000000 0.16500016 1 " AlSi2Co2,agm003194282,0.1520861499507872,394.75436513272575,350.5194291919368,1.854773565056532e-10,"# generated using pymatgen data_Al(CoSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89128661 _cell_length_b 3.89128525 _cell_length_c 4.58781135 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(CoSi)2 _chemical_formula_sum 'Al1 Co2 Si2' _cell_volume 60.16202138 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.33333351 0.66666701 0.16191225 1 Co Co2 1 0.66666672 0.33333345 0.83808766 1 Si Si3 1 0.66666672 0.33333345 0.34781043 1 Si Si4 1 0.33333351 0.66666701 0.65218949 1 " Cr4NbTa,agm001173531,0.6437614737598543,289.1462696943334,251.5289813916257,7.271100731087086,"# generated using pymatgen data_TaNbCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85348471 _cell_length_b 4.85348471 _cell_length_c 4.85348471 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbCr4 _chemical_formula_sum 'Ta1 Nb1 Cr4' _cell_volume 80.84366620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 -0.87503510 1.62501170 -0.37498830 1 Cr Cr3 1 -0.37498830 1.12496490 -0.37498830 1 Cr Cr4 1 -0.37498830 1.62501170 -0.87503510 1 Cr Cr5 1 -0.37498830 1.62501170 -0.37498830 1 " LiGa2Tc,agm001136276,0.2422456321787581,245.77544360906356,191.43147923944065,0.0062512620172277,"# generated using pymatgen data_LiGa2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14823502 _cell_length_b 3.14823502 _cell_length_c 5.58322166 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGa2Tc _chemical_formula_sum 'Li1 Ga2 Tc1' _cell_volume 55.33745255 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Ga Ga1 1 0.00000000 0.00000000 0.75558205 1 Ga Ga2 1 0.00000000 0.00000000 0.24441784 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " GaNb6Rh,agm003766932,1.0545077208901728,208.08706427803315,185.42254340527177,14.90199424373268,"# generated using pymatgen data_Nb6GaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11351821 _cell_length_b 5.11351821 _cell_length_c 5.11351821 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GaRh _chemical_formula_sum 'Nb6 Ga1 Rh1' _cell_volume 133.70862448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24545880 1 Nb Nb1 1 0.00000000 0.75454120 0.50000000 1 Nb Nb2 1 0.75454120 0.50000000 0.00000000 1 Nb Nb3 1 0.00000000 0.24545880 0.50000000 1 Nb Nb4 1 0.50000000 0.00000000 0.75454120 1 Nb Nb5 1 0.24545880 0.50000000 0.00000000 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " Al3Cu2Rh,agm003434169,0.2613888364998836,275.41336461377585,212.92774846782447,0.0213056468521711,"# generated using pymatgen data_Al3Cu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18345593 _cell_length_b 4.18345447 _cell_length_c 5.14413220 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Cu2Rh _chemical_formula_sum 'Al3 Cu2 Rh1' _cell_volume 77.96738114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al1 1 0.66666672 0.33333345 0.82681865 1 Al Al2 1 0.33333351 0.66666701 0.17318127 1 Cu Cu3 1 0.66666672 0.33333345 0.31935466 1 Cu Cu4 1 0.33333351 0.66666701 0.68064534 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " OTi3Zr,agm002557722,0.4418217713124123,289.7546954100412,245.77008559053832,1.7704405672781385,"# generated using pymatgen data_ZrTi3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19268743 _cell_length_b 4.19268743 _cell_length_c 4.19268743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi3O _chemical_formula_sum 'Zr1 Ti3 O1' _cell_volume 73.70169198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.50000000 1 Ti Ti3 1 0.50000000 0.00000000 0.00000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " RuW,agm003165739,0.8533170876461498,184.6075244914798,155.38489733909918,8.685235727848397,"# generated using pymatgen data_RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78278207 _cell_length_b 2.78278207 _cell_length_c 3.76483143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuW _chemical_formula_sum 'Ru1 W1' _cell_volume 29.15438789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 W W1 1 0.50000000 0.50000000 0.50000000 1 " N2YNb,agm002291027,0.8625934687263445,394.1619432616399,256.14603842412674,14.735855714689771,"# generated using pymatgen data_YNbN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65181600 _cell_length_b 5.65181643 _cell_length_c 5.65181600 _cell_angle_alpha 33.11233244 _cell_angle_beta 33.11230982 _cell_angle_gamma 33.11233244 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNbN2 _chemical_formula_sum 'Y1 Nb1 N2' _cell_volume 47.95403462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 0.49999993 0.49999993 1 N N2 1 0.24174943 0.24174943 0.24174943 1 N N3 1 0.75825039 0.75825039 0.75825039 1 " NbRh2Pd,agm002377240,0.2614789671676558,233.21634598956305,219.0542450804743,0.0219999702269335,"# generated using pymatgen data_NbPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91258176 _cell_length_b 3.91258176 _cell_length_c 3.78025433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPdRh2 _chemical_formula_sum 'Nb1 Pd1 Rh2' _cell_volume 57.86925233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000010 1 Rh Rh3 1 0.50000000 0.00000000 0.50000010 1 " CHf2Hg,agm005117943,0.3715130596190797,297.8939939601407,139.33517846899215,0.3790395699620066,"# generated using pymatgen data_Hf2HgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55027399 _cell_length_b 7.55027375 _cell_length_c 7.55027399 _cell_angle_alpha 24.95965957 _cell_angle_beta 24.95967194 _cell_angle_gamma 24.95965957 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2HgC _chemical_formula_sum 'Hf2 Hg1 C1' _cell_volume 67.42367760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94434261 0.94434261 0.94434261 1 Hf Hf1 1 0.72325548 0.72325548 0.72325548 1 Hg Hg2 1 0.50013132 0.50013132 0.50013132 1 C C3 1 0.33227100 0.33227100 0.33227100 1 " Be4CrMo,agm003204380,0.2906560529251363,494.947748171813,391.377251008314,0.138336143841292,"# generated using pymatgen data_Be4CrMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30727445 _cell_length_b 4.30727445 _cell_length_c 4.30727445 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4CrMo _chemical_formula_sum 'Be4 Cr1 Mo1' _cell_volume 56.50574907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37522620 1.62477380 -0.37522620 1 Be Be1 1 -0.37522620 1.62477380 -0.87432140 1 Be Be2 1 -0.37522620 1.12567860 -0.37522620 1 Be Be3 1 -0.87432140 1.62477380 -0.37522620 1 Cr Cr4 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " Be2P2Rb,agm002911997,0.4962452335852907,459.8305873852946,318.93246755027855,3.8533316161597377,"# generated using pymatgen data_Rb(BeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69501056 _cell_length_b 7.69501056 _cell_length_c 7.69501056 _cell_angle_alpha 37.52857673 _cell_angle_beta 26.29503670 _cell_angle_gamma 26.29503670 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb(BeP)2 _chemical_formula_sum 'Rb1 Be2 P2' _cell_volume 89.28429016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Be Be1 1 -0.50000000 0.75000005 0.25000005 1 Be Be2 1 0.50000000 0.25000005 -0.24999995 1 P P3 1 0.00000000 0.65757393 0.65757393 1 P P4 1 0.00000000 0.34242624 0.34242624 1 " BeSiNi2,agm003187832,0.4290465051459727,305.4266787044289,229.7507103310053,1.4321829435849192,"# generated using pymatgen data_BeSiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76942662 _cell_length_b 3.76942662 _cell_length_c 2.76293317 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiNi2 _chemical_formula_sum 'Be1 Si1 Ni2' _cell_volume 39.25734894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Si Si1 1 0.50000000 0.50000000 0.49999986 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.00000000 1 " MgRu2Ta,agm002697939,0.3199530712203847,232.5519009039735,211.4153176202902,0.1867815199753159,"# generated using pymatgen data_MgTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38038941 _cell_length_b 4.38038941 _cell_length_c 4.38038941 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaRu2 _chemical_formula_sum 'Mg1 Ta1 Ru2' _cell_volume 59.43238557 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " LiAlTc,agm001048787,0.6688762352007086,280.7592607459485,226.84973731854248,7.290959228212288,"# generated using pymatgen data_LiAlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95214523 _cell_length_b 2.95214523 _cell_length_c 10.12971956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlTc _chemical_formula_sum 'Li2 Al2 Tc2' _cell_volume 88.28214176 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.90914447 1 Li Li1 1 0.00000000 0.50000000 0.09085559 1 Al Al2 1 0.50000000 0.00000000 0.26486048 1 Al Al3 1 0.00000000 0.50000000 0.73513954 1 Tc Tc4 1 0.00000000 0.50000000 0.42518101 1 Tc Tc5 1 0.50000000 0.00000000 0.57481905 1 " HCo3W,agm002493900,0.2205130436943375,366.9443977309357,303.3892975482479,0.0017614774233631,"# generated using pymatgen data_Co3HW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59475316 _cell_length_b 3.59475316 _cell_length_c 3.59475316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3HW _chemical_formula_sum 'Co3 H1 W1' _cell_volume 46.45230022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H3 1 0.00000000 0.00000000 0.00000000 1 W W4 1 0.50000000 0.50000000 0.50000000 1 " HAlHfNb2,subst904733,0.4244234088340869,358.2945590772619,213.99998094244347,1.263173421019265,"# generated using pymatgen data_HfNb2AlH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00603685 _cell_length_b 4.00603685 _cell_length_c 4.62402759 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2AlH _chemical_formula_sum 'Hf1 Nb2 Al1 H1' _cell_volume 74.20792656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Hf Hf3 1 0.50000000 0.50000000 0.50000000 1 Al Al4 1 0.00000000 0.00000000 0.50000000 1 " MgZnRhPt,agm001300152,0.1125160188421694,218.407906381854,168.2412416997903,2.7971625662854363e-89,"# generated using pymatgen data_MgZnPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30220986 _cell_length_b 4.30220986 _cell_length_c 4.30220986 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnPtRh _chemical_formula_sum 'Mg1 Zn1 Pt1 Rh1' _cell_volume 56.30666112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn1 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Be4MoTa,agm003201975,0.4258450385676764,485.254413932006,366.3359971477856,2.19756570213355,"# generated using pymatgen data_TaBe4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50468162 _cell_length_b 4.50468162 _cell_length_c 4.50468162 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe4Mo _chemical_formula_sum 'Ta1 Be4 Mo1' _cell_volume 64.63642197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.37582750 1.62417250 -0.37582750 1 Be Be2 1 -0.37582750 1.62417250 -0.87251750 1 Be Be3 1 -0.37582750 1.12748250 -0.37582750 1 Be Be4 1 -0.87251750 1.62417250 -0.37582750 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " P2Co2Nb,agm002378157,0.3192920507463219,324.4225642655117,259.912648920275,0.2257517346692494,"# generated using pymatgen data_Nb(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56749789 _cell_length_b 3.56749665 _cell_length_c 5.84237000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb(CoP)2 _chemical_formula_sum 'Nb1 Co2 P2' _cell_volume 64.39422750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.66666672 0.33333345 0.36025105 1 Co Co2 1 0.33333351 0.66666701 0.63974913 1 P P3 1 0.33333351 0.66666701 0.26456011 1 P P4 1 0.66666672 0.33333345 0.73544007 1 " TcRuHf2,agm001121858,0.2838749958200092,232.31490631795944,213.37763902926577,0.058374453706937,"# generated using pymatgen data_Hf2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21004292 _cell_length_b 3.21004292 _cell_length_c 6.45997063 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcRu _chemical_formula_sum 'Hf2 Tc1 Ru1' _cell_volume 66.56596345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75108474 1 Hf Hf1 1 0.00000000 0.00000000 0.24891531 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000005 1 " Ta,subst45968,0.9048244440933044,164.2772224030601,152.05280582307577,9.439887221504685,"# generated using pymatgen data_Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84060867 _cell_length_b 2.84060867 _cell_length_c 2.84060867 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta _chemical_formula_sum Ta1 _cell_volume 17.64462104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " NbTc2Ta,agm002713887,0.172428360629116,285.014867812425,265.61177749120094,5.881161952809674e-07,"# generated using pymatgen data_TaNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46024531 _cell_length_b 4.46024531 _cell_length_c 4.46024531 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbTc2 _chemical_formula_sum 'Ta1 Nb1 Tc2' _cell_volume 62.74241590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.75000000 0.75000000 0.75000000 1 Tc Tc3 1 0.25000000 0.25000000 0.25000000 1 " YLa,agm001416833,1.188004047530531,97.7031139059702,79.71951414532391,7.668345376431951,"# generated using pymatgen data_LaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61835235 _cell_length_b 5.81753987 _cell_length_c 6.21425602 _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 130.80952430 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 0.07995641 1 La La1 1 0.50000000 0.00000000 0.92004365 1 Y Y2 1 0.50000000 0.50000006 0.58417313 1 Y Y3 1 0.00000000 0.00000000 0.41582693 1 " V3Tc2Os,agm003439757,0.4553435667313074,301.4037869376848,275.197792903114,2.284070117193804,"# generated using pymatgen data_V3Tc2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98555431 _cell_length_b 2.98555431 _cell_length_c 8.98023985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Tc2Os _chemical_formula_sum 'V3 Tc2 Os1' _cell_volume 80.04567794 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67121540 1 V V2 1 0.00000000 0.00000000 0.32878453 1 Tc Tc3 1 0.50000000 0.50000000 0.83336560 1 Tc Tc4 1 0.50000000 0.50000000 0.16663430 1 Os Os5 1 0.50000000 0.50000000 0.49999997 1 " Re4Ti2,subst1309388,1.309196423699941,181.7201619850981,159.110221740405,17.25561453290386,"# generated using pymatgen data_TiRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13541793 _cell_length_b 5.13541793 _cell_length_c 5.13541793 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRe2 _chemical_formula_sum 'Ti2 Re4' _cell_volume 95.76622779 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12500000 0.62500000 0.62500000 1 Re Re1 1 0.62500000 0.12500000 0.62500000 1 Re Re2 1 0.62500000 0.62500000 0.62500000 1 Re Re3 1 0.62500000 0.62500000 0.12500000 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Ti Ti5 1 0.25000000 0.25000000 0.25000000 1 " NZr2Tl,agm003637769,0.5054343105395764,334.79646979297735,227.34060167703527,2.955967595625337,"# generated using pymatgen data_Zr2TlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62638606 _cell_length_b 7.62638482 _cell_length_c 7.62638606 _cell_angle_alpha 24.86283978 _cell_angle_beta 24.86285345 _cell_angle_gamma 24.86283978 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TlN _chemical_formula_sum 'Zr2 Tl1 N1' _cell_volume 68.97122940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27814518 0.27814630 0.27814518 1 Zr Zr1 1 0.72185358 0.72185648 0.72185358 1 Tl Tl2 1 0.49999936 0.50000138 0.49999936 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " AlCuPdHf,agm002327639,0.5433877939953301,146.03891300513777,95.58860864630655,1.629137443443034,"# generated using pymatgen data_HfAlCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42405154 _cell_length_b 4.42405154 _cell_length_c 4.42405154 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlCuPd _chemical_formula_sum 'Hf1 Al1 Cu1 Pd1' _cell_volume 61.22736005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.25000000 0.75000000 -0.25000000 1 Pd Pd3 1 -0.75000000 2.25000000 -0.75000000 1 " AlGa2Zr,agm001197014,0.5172794318901873,238.46673526973663,205.1797594808218,2.909491467384577,"# generated using pymatgen data_ZrAlGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08785266 _cell_length_b 4.08785266 _cell_length_c 4.00150495 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlGa2 _chemical_formula_sum 'Zr1 Al1 Ga2' _cell_volume 66.86730591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Al Al1 1 0.50000000 0.50000000 0.50000020 1 Ga Ga2 1 0.00000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.00000000 0.00000000 1 " HLi3Au,agm002492665,0.3902125637284415,683.4630415680649,385.1738420162347,1.4237843019729624,"# generated using pymatgen data_Li3HAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90548973 _cell_length_b 3.90548973 _cell_length_c 3.90548973 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3HAu _chemical_formula_sum 'Li3 H1 Au1' _cell_volume 59.56984896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.50000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 Li Li2 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 0.50000000 1 " CoTc3,agm003188827,0.7147771854460199,243.0419975646397,230.6785143926152,8.722602983582446,"# generated using pymatgen data_CoTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55625610 _cell_length_b 4.55625610 _cell_length_c 4.55625610 _cell_angle_alpha 71.22160412 _cell_angle_beta 48.62730139 _cell_angle_gamma 48.62730139 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTc3 _chemical_formula_sum 'Co1 Tc3' _cell_volume 52.14327135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.74999980 0.24999980 1 Tc Tc2 1 0.50000000 0.24999980 0.74999980 1 Tc Tc3 1 0.00000000 0.49999985 0.49999985 1 " Tc3Re,agm003187518,1.0119739781500918,217.6678582381184,204.4578809572833,15.338489672492289,"# generated using pymatgen data_ReTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72261780 _cell_length_b 2.72261780 _cell_length_c 7.67524198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc3 _chemical_formula_sum 'Re1 Tc3' _cell_volume 56.89386450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Tc Tc2 1 0.50000000 0.50000000 0.74905208 1 Tc Tc3 1 0.50000000 0.50000000 0.25094806 1 " TiTc,agm001191326,0.45223913734107,286.098083086207,259.1290304291128,2.083704008352728,"# generated using pymatgen data_TiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06995807 _cell_length_b 3.06995807 _cell_length_c 3.06995807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc _chemical_formula_sum 'Ti1 Tc1' _cell_volume 28.93325754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 " TcOs,agm002026351,0.4742017112592208,277.1531742282509,259.9231688899359,2.5855828718625657,"# generated using pymatgen data_TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72166475 _cell_length_b 4.32362301 _cell_length_c 4.73000838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcOs _chemical_formula_sum 'Tc2 Os2' _cell_volume 55.66014811 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000003 0.33442008 1 Tc Tc1 1 0.00000000 0.75000016 0.66557992 1 Os Os2 1 0.50000000 0.25000003 0.83389422 1 Os Os3 1 0.50000000 0.75000016 0.16610578 1 " BeScGe,agm001258773,0.2927617623583614,380.5203567258649,317.5914876720198,0.1210296844697562,"# generated using pymatgen data_ScBeGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78076054 _cell_length_b 3.78075922 _cell_length_c 3.69464994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBeGe _chemical_formula_sum 'Sc1 Be1 Ge1' _cell_volume 45.73640961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 0.33333351 0.66666701 0.00000000 1 " Al5ScCu,agm002196489,0.3397989768454659,314.7038875319701,272.0800370564415,0.3927269865790833,"# generated using pymatgen data_ScAl5Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16351547 _cell_length_b 4.16351547 _cell_length_c 6.63696426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl5Cu _chemical_formula_sum 'Sc1 Al5 Cu1' _cell_volume 115.05085355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.29522131 1 Al Al2 1 0.00000000 0.50000000 0.70477882 1 Al Al3 1 0.50000000 0.00000000 0.29522131 1 Al Al4 1 0.50000000 0.00000000 0.70477882 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Cu Cu6 1 0.00000000 0.00000000 0.50000006 1 " AlTi2In,agm001116775,0.2350008914934938,302.91791940634,265.7602849315892,0.0052052429381496,"# generated using pymatgen data_Ti2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87670891 _cell_length_b 2.87670891 _cell_length_c 8.25644511 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlIn _chemical_formula_sum 'Ti2 Al1 In1' _cell_volume 68.32583281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76906196 1 Ti Ti1 1 0.00000000 0.00000000 0.23093814 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000003 1 " LiZn2Zr,agm003182624,0.6286415226683636,194.32977044912656,142.5633027517625,3.867023446382758,"# generated using pymatgen data_LiZrZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07943722 _cell_length_b 3.07943722 _cell_length_c 6.69820708 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrZn2 _chemical_formula_sum 'Li1 Zr1 Zn2' _cell_volume 63.51865314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.50000000 0.00000000 1 Zn Zn2 1 0.00000000 0.00000000 0.71974489 1 Zn Zn3 1 0.00000000 0.00000000 0.28025506 1 " LiP2Ni2,agm002342762,0.3765485334519852,325.07464282605747,221.06745852417785,0.6555361197141596,"# generated using pymatgen data_Li(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25549238 _cell_length_b 5.25549238 _cell_length_c 5.25549238 _cell_angle_alpha 60.18415684 _cell_angle_beta 41.53014906 _cell_angle_gamma 41.53014906 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(NiP)2 _chemical_formula_sum 'Li1 Ni2 P2' _cell_volume 63.14666638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.50000000 0.75000020 0.25000020 1 Ni Ni2 1 0.50000000 0.25000020 0.75000020 1 P P3 1 0.00000000 0.38110394 0.38110394 1 P P4 1 0.00000000 0.61889639 0.61889639 1 " NiZn2Zr,agm003183751,0.3548623753820809,171.0689384458881,127.02578460878448,0.2527868880549526,"# generated using pymatgen data_ZrZn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33970879 _cell_length_b 4.33970879 _cell_length_c 4.33970879 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZn2Ni _chemical_formula_sum 'Zr1 Zn2 Ni1' _cell_volume 57.79187227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.75000000 0.75000000 0.75000000 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " ZnRh3,agm003190865,0.2417164249397447,250.16261129155785,232.83465921033655,0.0073331974520136,"# generated using pymatgen data_ZnRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61641927 _cell_length_b 4.61641927 _cell_length_c 4.61641927 _cell_angle_alpha 70.58521445 _cell_angle_beta 48.22537406 _cell_angle_gamma 48.22537406 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRh3 _chemical_formula_sum 'Zn1 Rh3' _cell_volume 53.60831671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 0.49999985 1 Rh Rh1 1 0.50000000 0.24999990 -0.25000010 1 Rh Rh2 1 -0.50000000 0.74999990 0.24999990 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " LiSi2Ni,agm005106377,0.3908337776157021,336.39852560568613,262.2821651339025,0.9775095837464148,"# generated using pymatgen data_LiSi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72526405 _cell_length_b 4.72526488 _cell_length_c 4.72526405 _cell_angle_alpha 47.36601617 _cell_angle_beta 47.36597943 _cell_angle_gamma 47.36601617 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSi2Ni _chemical_formula_sum 'Li1 Si2 Ni1' _cell_volume 52.24217059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.51256139 0.51256139 0.51256139 1 Si Si1 1 0.94019846 0.94019846 0.94019846 1 Si Si2 1 0.72533528 0.72533528 0.72533528 1 Ni Ni3 1 0.32190435 0.32190435 0.32190435 1 " NbRhOs,agm003600780,0.2980579617669091,226.55391845666597,197.3148814869216,0.0902353656177993,"# generated using pymatgen data_NbOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36337142 _cell_length_b 4.36336989 _cell_length_c 5.41463413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOsRh _chemical_formula_sum 'Nb2 Os2 Rh2' _cell_volume 89.27788858 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000012 1 Nb Nb1 1 0.33333351 0.66666701 0.25000004 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.50000008 1 Rh Rh4 1 0.66666672 0.33333345 0.25000004 1 Rh Rh5 1 0.33333351 0.66666701 0.75000012 1 " BeCaGe,agm003160298,0.3486944378444442,387.05663896355054,260.81467980347446,0.4576312303048542,"# generated using pymatgen data_CaBeGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91856834 _cell_length_b 3.91856697 _cell_length_c 4.28391998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBeGe _chemical_formula_sum 'Ca1 Be1 Ge1' _cell_volume 56.96743031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.00000000 1 Be Be1 1 0.00000000 0.00000000 0.50000000 1 Ge Ge2 1 0.66666672 0.33333345 0.50000000 1 " MgAlCuPd,agm001344365,0.270905467016621,239.55672032342187,176.4341088788957,0.0279599261553786,"# generated using pymatgen data_MgAlCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31430388 _cell_length_b 4.31430388 _cell_length_c 4.31430388 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlCuPd _chemical_formula_sum 'Mg1 Al1 Cu1 Pd1' _cell_volume 56.78285152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd3 1 -0.25000000 0.75000000 -0.25000000 1 " H2FeZr2,agm002923739,0.2777767070531342,470.89985891281657,244.2862556279011,0.0522900573244671,"# generated using pymatgen data_Zr2FeH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35588830 _cell_length_b 6.35588830 _cell_length_c 6.35588830 _cell_angle_alpha 40.55654679 _cell_angle_beta 28.37182916 _cell_angle_gamma 28.37182916 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2FeH2 _chemical_formula_sum 'Zr2 Fe1 H2' _cell_volume 57.85994270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63414323 0.63414323 1 Zr Zr1 1 0.00000000 0.36585693 0.36585693 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000010 0.25000010 1 H H4 1 0.50000000 0.25000010 0.75000010 1 " CrNbReTc,subst1765726,0.9547163688950694,235.42542819431884,210.9869411580173,14.428984380279868,"# generated using pymatgen data_NbCrReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32798397 _cell_length_b 4.32798397 _cell_length_c 4.32798397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCrReTc _chemical_formula_sum 'Nb1 Cr1 Re1 Tc1' _cell_volume 57.32471860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.75000000 0.75000000 0.75000000 1 Cr Cr3 1 0.25000000 0.25000000 0.25000000 1 " TiNi2Sb,agm002191245,0.3918612389816749,203.905957539689,166.40078565276838,0.6296879470962301,"# generated using pymatgen data_TiNi2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12935814 _cell_length_b 4.12935670 _cell_length_c 7.76093868 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNi2Sb _chemical_formula_sum 'Ti2 Ni4 Sb2' _cell_volume 114.60664100 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 1 Ti Ti1 1 0.66666672 0.33333345 0.75000016 1 Ni Ni2 1 0.33333351 0.66666701 0.59397825 1 Ni Ni3 1 0.66666672 0.33333345 0.09397814 1 Ni Ni4 1 0.33333351 0.66666701 0.90602201 1 Ni Ni5 1 0.66666672 0.33333345 0.40602191 1 Sb Sb6 1 0.00000000 0.00000000 0.00000000 1 Sb Sb7 1 0.00000000 0.00000000 0.50000011 1 " CY2,agm003160496,0.2810194200094437,360.2834125150349,253.72995127572864,0.0620425836422651,"# generated using pymatgen data_Y2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43522846 _cell_length_b 6.43522724 _cell_length_c 6.43522846 _cell_angle_alpha 32.12675997 _cell_angle_beta 32.12681830 _cell_angle_gamma 32.12675997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2C _chemical_formula_sum 'Y2 C1' _cell_volume 66.97622937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73981466 0.73981466 0.73981466 1 Y Y1 1 0.26018552 0.26018552 0.26018552 1 C C2 1 0.00000000 0.00000000 0.00000000 1 " TiVMoOs,agm001294552,0.325900960815252,308.29608353130266,278.9080980465111,0.2881050571883585,"# generated using pymatgen data_TiVMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30800336 _cell_length_b 4.30800336 _cell_length_c 4.30800336 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVMoOs _chemical_formula_sum 'Ti1 V1 Mo1 Os1' _cell_volume 56.53444101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " TcRuTa2,agm002190076,0.8925242053908795,194.01891058806663,174.74251080643648,10.5989243336992,"# generated using pymatgen data_Ta2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44682031 _cell_length_b 4.44682031 _cell_length_c 4.44682031 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcRu _chemical_formula_sum 'Ta2 Tc1 Ru1' _cell_volume 62.17756964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " HGaRu,agm001261732,0.4551550313591965,522.4848108106863,210.63541172572556,1.751511073478435,"# generated using pymatgen data_GaHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13390279 _cell_length_b 3.13390169 _cell_length_c 3.69665144 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaHRu _chemical_formula_sum 'Ga1 H1 Ru1' _cell_volume 31.44198629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000017 1 H H1 1 0.66666672 0.33333345 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 " LiZr2Ru,agm002159357,0.4338248298211058,223.24727798975977,181.60850752347653,1.196277817193948,"# generated using pymatgen data_LiZr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60608944 _cell_length_b 4.60608944 _cell_length_c 4.60608944 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr2Ru _chemical_formula_sum 'Li1 Zr2 Ru1' _cell_volume 69.10064535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Zr Zr2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " NAlLu3,agm003194795,0.2363134622520635,307.1333156939636,177.19043579736302,0.0038264093494941,"# generated using pymatgen data_Lu3AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57200906 _cell_length_b 4.57200906 _cell_length_c 4.57200906 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3AlN _chemical_formula_sum 'Lu3 Al1 N1' _cell_volume 95.56992525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.50000000 0.00000000 1 Lu Lu1 1 0.50000000 0.00000000 0.50000000 1 Lu Lu2 1 0.00000000 0.50000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " MoW,agm003272178,0.3437863421375185,265.2111500362408,245.65091418243955,0.3872047230194529,"# generated using pymatgen data_MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14302316 _cell_length_b 3.14302316 _cell_length_c 3.14302316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoW _chemical_formula_sum 'Mo1 W1' _cell_volume 31.04865150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.00000000 0.00000000 1 " MgAl2,agm001851698,0.4749235462951803,293.61319164265126,241.9267419118696,2.427763366263621,"# generated using pymatgen data_MgAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44414621 _cell_length_b 6.44414621 _cell_length_c 6.44414621 _cell_angle_alpha 38.25928456 _cell_angle_beta 26.79714307 _cell_angle_gamma 26.79714307 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl2 _chemical_formula_sum 'Mg1 Al2' _cell_volume 54.30343888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.00000000 0.67491456 0.67491456 1 Al Al2 1 0.00000000 0.32508529 0.32508529 1 " V2RuRe,agm002747625,0.665271783676005,277.0290952919533,256.31144564595456,8.086297277568546,"# generated using pymatgen data_V2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22716897 _cell_length_b 4.22716897 _cell_length_c 4.22716897 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReRu _chemical_formula_sum 'V2 Re1 Ru1' _cell_volume 53.41138325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75000000 0.75000000 0.75000000 1 V V1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Ti2Zr3Cd,agm003435737,0.9019780394002446,194.76999361816564,160.29198402608623,9.9612198078368,"# generated using pymatgen data_Zr3Ti2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01597724 _cell_length_b 3.01597724 _cell_length_c 13.17862317 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ti2Cd _chemical_formula_sum 'Zr3 Ti2 Cd1' _cell_volume 119.87432047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68066891 1 Zr Zr2 1 0.00000000 0.00000000 0.31933112 1 Ti Ti3 1 0.50000000 0.50000000 0.83836719 1 Ti Ti4 1 0.50000000 0.50000000 0.16163283 1 Cd Cd5 1 0.50000000 0.50000000 0.50000002 1 " HTi2NbBi,agm001633103,0.6043501172598562,247.82116810725972,170.99415598569192,4.130279808848286,"# generated using pymatgen data_Ti2NbBiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31673397 _cell_length_b 4.31673397 _cell_length_c 3.95626510 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbBiH _chemical_formula_sum 'Ti2 Nb1 Bi1 H1' _cell_volume 73.72180426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.50000000 1 Bi Bi3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " GaNbTc,agm001836373,1.7980103664827425,173.52804216590107,139.88652128678768,21.722414963653836,"# generated using pymatgen data_NbGaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95402703 _cell_length_b 4.95402703 _cell_length_c 4.95402703 _cell_angle_alpha 54.89585067 _cell_angle_beta 38.04450920 _cell_angle_gamma 38.04450920 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaTc _chemical_formula_sum 'Nb1 Ga1 Tc1' _cell_volume 45.84925701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94331818 0.94331818 1 Ga Ga1 1 0.00000000 0.62278356 0.62278356 1 Tc Tc2 1 0.00000000 0.28389697 0.28389697 1 " AlSiRu2,agm003186227,0.2937202008301067,306.2487472488276,260.06780992135805,0.1025064655041155,"# generated using pymatgen data_AlSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92389405 _cell_length_b 2.92389405 _cell_length_c 5.92693499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiRu2 _chemical_formula_sum 'Al1 Si1 Ru2' _cell_volume 50.67029432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999990 1 Si Si1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76291098 1 Ru Ru3 1 0.00000000 0.00000000 0.23708877 1 " B2Ni2Ta,agm002361162,0.3020090136734737,468.0408845406128,323.434583207864,0.1685862945885817,"# generated using pymatgen data_Ta(NiB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92682858 _cell_length_b 4.92682858 _cell_length_c 4.92682858 _cell_angle_alpha 56.75104719 _cell_angle_beta 39.27296607 _cell_angle_gamma 39.27296607 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta(NiB)2 _chemical_formula_sum 'Ta1 Ni2 B2' _cell_volume 47.53167478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.50000000 0.75000008 0.25000008 1 Ni Ni2 1 0.50000000 0.25000008 -0.24999992 1 B B3 1 0.00000000 0.60113517 0.60113517 1 B B4 1 0.00000000 0.39886514 0.39886514 1 " Nb2Ru2La,agm002936535,0.5765778262172893,189.32641710324924,145.09644588903208,3.0185677709901078,"# generated using pymatgen data_La(NbRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11707124 _cell_length_b 6.11707124 _cell_length_c 6.11707124 _cell_angle_alpha 60.95399089 _cell_angle_beta 42.03329217 _cell_angle_gamma 42.03329217 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(NbRu)2 _chemical_formula_sum 'La1 Nb2 Ru2' _cell_volume 101.49136483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.50000000 0.75000029 0.25000029 1 Nb Nb2 1 0.50000000 0.25000029 0.75000029 1 Ru Ru3 1 0.00000000 0.62459980 0.62459980 1 Ru Ru4 1 0.00000000 0.37540057 0.37540057 1 " CrFeTa2,agm002665835,0.1833054011173552,297.42855984612,256.9820600939503,8.008193409557486e-06,"# generated using pymatgen data_Ta2CrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28858803 _cell_length_b 4.28858803 _cell_length_c 4.28858803 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrFe _chemical_formula_sum 'Ta2 Cr1 Fe1' _cell_volume 55.77351178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Fe Fe3 1 -0.50000000 1.50000000 -0.50000000 1 " C2NbTa,agm005117799,0.1266716915717769,575.2053016218284,420.12019031116233,3.1862727964265526e-25,"# generated using pymatgen data_TaNbC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67342980 _cell_length_b 5.67342958 _cell_length_c 5.67342980 _cell_angle_alpha 31.68158174 _cell_angle_beta 31.68154235 _cell_angle_gamma 31.68158174 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbC2 _chemical_formula_sum 'Ta1 Nb1 C2' _cell_volume 44.73225282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67222951 0.67223164 0.67222951 1 Nb Nb1 1 0.49421215 0.49421372 0.49421215 1 C C2 1 0.08112081 0.08112107 0.08112081 1 C C3 1 0.25243528 0.25243608 0.25243528 1 " VFeGaOs,agm001364569,0.1680105372953398,288.8249193429443,259.43593420740103,1.502165170414042e-07,"# generated using pymatgen data_VGaFeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13388994 _cell_length_b 4.13388994 _cell_length_c 4.13388994 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaFeOs _chemical_formula_sum 'V1 Ga1 Fe1 Os1' _cell_volume 49.95301790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.75000000 2.25000000 -0.75000000 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Al2TiPt,agm002327350,0.2886314798857848,257.38238074210096,187.74145633522124,0.0616285601893531,"# generated using pymatgen data_TiAl2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97470293 _cell_length_b 3.97470293 _cell_length_c 3.75975894 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Pt _chemical_formula_sum 'Ti1 Al2 Pt1' _cell_volume 59.39766205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Al Al2 1 0.50000000 0.00000000 0.50000011 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " AlNi,agm001191494,0.2077365825637031,309.10071675584527,255.03427813646653,0.0003794864250904,"# generated using pymatgen data_AlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86194063 _cell_length_b 2.86194063 _cell_length_c 2.86194063 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlNi _chemical_formula_sum 'Al1 Ni1' _cell_volume 23.44130903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 " Ir2Mo2NbRu,subst745761,0.7281331780952198,217.60568473482687,196.85937270653025,7.797793674203205,"# generated using pymatgen data_NbMo2Ir2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78334896 _cell_length_b 4.76555267 _cell_length_c 6.91108570 _cell_angle_alpha 75.91270399 _cell_angle_beta 89.99999995 _cell_angle_gamma 90.00000037 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2Ir2Ru _chemical_formula_sum 'Nb1 Mo2 Ir2 Ru1' _cell_volume 88.91311292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000001 0.23381668 0.33550578 1 Mo Mo2 1 -0.00000001 0.76618232 0.66449422 1 Ir Ir3 1 0.50000000 0.73276600 0.33971353 1 Ir Ir4 1 0.50000000 0.26723400 0.66028647 1 Ru Ru5 1 0.50000000 0.50000000 1.00000000 1 " Rh3Sn,agm002180603,0.3302597041486574,214.79575281175988,192.8641701211484,0.2222404173727954,"# generated using pymatgen data_SnRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57347375 _cell_length_b 5.57347180 _cell_length_c 4.43880367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnRh3 _chemical_formula_sum 'Sn2 Rh6' _cell_volume 119.41208614 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.33333351 0.66666701 0.24999987 1 Sn Sn1 1 0.66666672 0.33333345 0.74999962 1 Rh Rh2 1 0.67507749 0.83753899 0.74999962 1 Rh Rh3 1 0.16246142 0.32492284 0.74999962 1 Rh Rh4 1 0.16246149 0.83753899 0.74999962 1 Rh Rh5 1 0.32492284 0.16246148 0.24999987 1 Rh Rh6 1 0.83753881 0.67507762 0.24999987 1 Rh Rh7 1 0.83753874 0.16246148 0.24999987 1 " Be4AlOs,agm003202329,0.4335628182963048,554.3524460025769,395.3101579590669,2.599017435138264,"# generated using pymatgen data_Be4AlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31597275 _cell_length_b 4.31597275 _cell_length_c 4.31597275 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4AlOs _chemical_formula_sum 'Be4 Al1 Os1' _cell_volume 56.84877145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37693360 1.62306640 -0.37693360 1 Be Be1 1 -0.37693360 1.62306640 -0.86919920 1 Be Be2 1 -0.37693360 1.13080080 -0.37693360 1 Be Be3 1 -0.86919920 1.62306640 -0.37693360 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " TiZrHf2,agm001229369,1.110666320159826,166.05136855475791,144.7517220129124,12.593926813067352,"# generated using pymatgen data_Hf2ZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34644939 _cell_length_b 4.34644939 _cell_length_c 4.34665802 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrTi _chemical_formula_sum 'Hf2 Zr1 Ti1' _cell_volume 82.11542154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr2 1 0.50000000 0.50000000 0.49999980 1 Ti Ti3 1 0.00000000 0.00000000 0.49999980 1 " GaMoHf2,agm001206283,0.3764503915010579,194.29743861192523,172.9904675054432,0.5111391705807556,"# generated using pymatgen data_Hf2GaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50270960 _cell_length_b 4.50270960 _cell_length_c 3.48796095 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaMo _chemical_formula_sum 'Hf2 Ga1 Mo1' _cell_volume 70.71629364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga2 1 0.00000000 0.00000000 0.50000026 1 Mo Mo3 1 0.50000000 0.50000000 0.50000026 1 " TiMo2Tc3,agm003435940,0.8602986978008924,220.61320886338171,196.35409839473897,11.118891320655925,"# generated using pymatgen data_TiTc3Mo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07336015 _cell_length_b 3.07336015 _cell_length_c 9.31048028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc3Mo2 _chemical_formula_sum 'Ti1 Tc3 Mo2' _cell_volume 87.94253836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.66686141 1 Tc Tc3 1 0.00000000 0.00000000 0.33313849 1 Mo Mo4 1 0.50000000 0.50000000 0.82861973 1 Mo Mo5 1 0.50000000 0.50000000 0.17138017 1 " Hf4Nb6V2,subst715112,1.0301817189240978,175.64384625197593,140.7920995851031,10.989205171300007,"# generated using pymatgen data_Hf2Nb3V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43939345 _cell_length_b 5.43939345 _cell_length_c 8.59287731 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Nb3V _chemical_formula_sum 'Hf4 Nb6 V2' _cell_volume 220.17610789 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43735137 1 Hf Hf1 1 0.66666700 0.33333300 0.93735137 1 Hf Hf2 1 0.66666700 0.33333300 0.56264863 1 Hf Hf3 1 0.33333300 0.66666700 0.06264863 1 Nb Nb4 1 0.16874218 0.33748336 0.75000000 1 Nb Nb5 1 0.16874218 0.83125682 0.75000000 1 Nb Nb6 1 0.33748436 0.16874318 0.25000000 1 Nb Nb7 1 0.83125682 0.66251464 0.25000000 1 Nb Nb8 1 0.66251564 0.83125782 0.75000000 1 Nb Nb9 1 0.83125682 0.16874218 0.25000000 1 V V10 1 0.00000200 0.00000100 1.00000000 1 V V11 1 0.00000100 0.00000100 0.50000000 1 " LiMgAlAg,agm002342351,0.2176794509586432,335.6390495027161,266.7331505170737,0.0011765172729818,"# generated using pymatgen data_LiMgAlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50773123 _cell_length_b 4.50773123 _cell_length_c 4.50773123 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAlAg _chemical_formula_sum 'Li1 Mg1 Al1 Ag1' _cell_volume 64.76778471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 -0.50000000 1.50000000 -0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 -0.25000000 0.75000000 -0.25000000 1 " NAlSc2Zr,agm001611015,0.2672242925761445,367.0733636122545,282.8590184750393,0.037761178199301,"# generated using pymatgen data_ZrSc2AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34862113 _cell_length_b 4.34862113 _cell_length_c 4.43900287 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2AlN _chemical_formula_sum 'Zr1 Sc2 Al1 N1' _cell_volume 83.94378940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 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 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " NAlSc2Ti,agm001611013,0.3416390759051979,343.27364793768186,253.49177754396104,0.3817045291519488,"# generated using pymatgen data_Sc2TiAlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35089236 _cell_length_b 4.35089236 _cell_length_c 4.11855471 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TiAlN _chemical_formula_sum 'Sc2 Ti1 Al1 N1' _cell_volume 77.96532934 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.00000000 0.00000000 0.50000011 1 Al Al3 1 0.50000000 0.50000000 0.50000011 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " Be4TiTc,agm001171344,0.4132376275577547,521.9319365159915,412.3532639034528,2.1094815113462,"# generated using pymatgen data_TiBe4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39997461 _cell_length_b 4.39997461 _cell_length_c 4.39997461 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe4Tc _chemical_formula_sum 'Ti1 Be4 Tc1' _cell_volume 60.23314152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.87845570 1.62615190 -0.37384810 1 Be Be2 1 -0.37384810 1.12154430 -0.37384810 1 Be Be3 1 -0.37384810 1.62615190 -0.87845570 1 Be Be4 1 -0.37384810 1.62615190 -0.37384810 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " BeCo2Re,agm003191618,0.2083217235919179,323.5360368020434,271.0155822531811,0.0004324124491722,"# generated using pymatgen data_BeCo2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60682112 _cell_length_b 2.60682112 _cell_length_c 6.08503998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2Re _chemical_formula_sum 'Be1 Co2 Re1' _cell_volume 41.35098875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.71402482 1 Co Co2 1 0.00000000 0.00000000 0.28597527 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Zn3Ru,agm001829925,0.3734946175749464,174.6384634693727,155.01354861866733,0.4354717498541604,"# generated using pymatgen data_Zn3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74833574 _cell_length_b 3.74833574 _cell_length_c 3.74833574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Ru _chemical_formula_sum 'Zn3 Ru1' _cell_volume 52.66419506 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " CSc2Pb,agm003614601,0.2882130134221384,360.8346086600751,183.3376457946589,0.0592835909220635,"# generated using pymatgen data_Sc2PbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72401093 _cell_length_b 7.72401083 _cell_length_c 7.72401093 _cell_angle_alpha 25.15687876 _cell_angle_beta 25.15688352 _cell_angle_gamma 25.15687876 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PbC _chemical_formula_sum 'Sc2 Pb1 C1' _cell_volume 73.27478766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28011688 0.28011688 0.28011688 1 Sc Sc1 1 0.71988316 0.71988316 0.71988316 1 Pb Pb2 1 0.50000003 0.50000003 0.50000003 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " Al3Sc,agm002134034,0.2783702755998382,336.3099226547329,304.35144171005123,0.0666873214881007,"# generated using pymatgen data_ScAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.98328271 _cell_length_b 8.98328271 _cell_length_c 8.98328271 _cell_angle_alpha 36.80596550 _cell_angle_beta 25.79792949 _cell_angle_gamma 25.79792949 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl3 _chemical_formula_sum 'Sc2 Al6' _cell_volume 137.11406253 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11929628 0.11929628 1 Sc Sc1 1 0.00000000 0.88070355 0.88070355 1 Al Al2 1 0.00000000 0.37409136 0.37409136 1 Al Al3 1 -0.50000000 0.50000000 0.00000000 1 Al Al4 1 0.00000000 0.62590847 0.62590847 1 Al Al5 1 -0.50000000 0.74999995 0.24999995 1 Al Al6 1 0.50000000 0.24999995 -0.25000005 1 Al Al7 1 0.50000000 0.00000000 -0.50000000 1 " VMoTa2,agm001146487,0.6361391327720721,244.6415778839263,208.8035543454812,5.840567094303397,"# generated using pymatgen data_Ta2VMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16596987 _cell_length_b 3.16596987 _cell_length_c 6.31398869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VMo _chemical_formula_sum 'Ta2 V1 Mo1' _cell_volume 63.28741457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74762091 1 Ta Ta1 1 0.00000000 0.00000000 0.25237920 1 V V2 1 0.50000000 0.50000000 0.50000005 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " MgAlPt2,agm003163695,0.1886423350177481,253.1549393271014,176.59322831388116,1.559073240507498e-05,"# generated using pymatgen data_MgAlPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90270262 _cell_length_b 2.90270262 _cell_length_c 7.05201442 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlPt2 _chemical_formula_sum 'Mg1 Al1 Pt2' _cell_volume 59.41803451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.77427718 1 Pt Pt3 1 0.00000000 0.00000000 0.22572286 1 " CNb2Cd,agm002140287,0.309534888570935,365.09296674783326,247.8546478850656,0.163147042164041,"# generated using pymatgen data_Nb2CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14265220 _cell_length_b 3.14265111 _cell_length_c 14.44225305 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CdC _chemical_formula_sum 'Nb4 Cd2 C2' _cell_volume 123.52589821 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41859762 1 Nb Nb1 1 0.66666672 0.33333345 0.58140232 1 Nb Nb2 1 0.66666672 0.33333345 0.91859759 1 Nb Nb3 1 0.33333351 0.66666701 0.08140234 1 Cd Cd4 1 0.33333351 0.66666701 0.74999996 1 Cd Cd5 1 0.66666672 0.33333345 0.24999998 1 C C6 1 0.00000000 0.00000000 0.49999998 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " H3NbRh,agm003712404,0.4464027936562396,734.8761813723021,384.5434636030138,2.9190518008145414,"# generated using pymatgen data_NbH3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04008891 _cell_length_b 5.04008891 _cell_length_c 5.04008891 _cell_angle_alpha 49.18018558 _cell_angle_beta 34.22439523 _cell_angle_gamma 34.22439523 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbH3Rh _chemical_formula_sum 'Nb1 H3 Rh1' _cell_volume 40.31811898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93783457 0.93783457 1 H H1 1 0.50000000 0.78833050 0.28833050 1 H H2 1 0.50000000 0.28833050 0.78833050 1 H H3 1 0.00000000 0.44173937 0.44173937 1 Rh Rh4 1 0.00000000 0.63401519 0.63401519 1 " Be4Nb4Ta2,subst1655,0.6778979697872034,326.05053603905486,223.68677431622052,7.470115916649643,"# generated using pymatgen data_Ta(BeNb)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45692096 _cell_length_b 6.45692096 _cell_length_c 3.32668229 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta(BeNb)2 _chemical_formula_sum 'Ta2 Be4 Nb4' _cell_volume 138.69546702 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Be Be2 1 0.88572755 0.38572755 0.00000000 1 Be Be3 1 0.38572755 0.11427245 0.00000000 1 Be Be4 1 0.61427245 0.88572755 0.00000000 1 Be Be5 1 0.11427245 0.61427245 0.00000000 1 Nb Nb6 1 0.67897940 0.17897940 0.50000000 1 Nb Nb7 1 0.17897940 0.32102060 0.50000000 1 Nb Nb8 1 0.82102060 0.67897940 0.50000000 1 Nb Nb9 1 0.32102060 0.82102060 0.50000000 1 " CrNb2Re,agm002145456,0.2225731349621383,293.16060570224295,267.4223203597861,0.0018796089196062,"# generated using pymatgen data_Nb2CrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41835158 _cell_length_b 4.41835158 _cell_length_c 4.41835158 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrRe _chemical_formula_sum 'Nb2 Cr1 Re1' _cell_volume 60.99100847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Cr Cr2 1 -0.50000000 1.50000000 -0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " AlSiNi2,agm003263145,0.1676817292859698,360.4431666766033,313.9142004735202,1.632295856951027e-07,"# generated using pymatgen data_AlSiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82372391 _cell_length_b 3.82372257 _cell_length_c 7.55039406 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiNi2 _chemical_formula_sum 'Al2 Si2 Ni4' _cell_volume 95.60334787 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.24999995 1 Al Al1 1 0.33333351 0.66666701 0.74999990 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.00000000 0.00000000 0.49999995 1 Ni Ni4 1 0.66666672 0.33333345 0.58353433 1 Ni Ni5 1 0.33333351 0.66666701 0.08353438 1 Ni Ni6 1 0.33333351 0.66666701 0.41646556 1 Ni Ni7 1 0.66666672 0.33333345 0.91646551 1 " Ti2MoSn,agm001115361,0.3234309849710137,273.9639758946672,237.0727714078421,0.2298219997378098,"# generated using pymatgen data_Ti2SnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32764091 _cell_length_b 3.32764091 _cell_length_c 6.08067145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnMo _chemical_formula_sum 'Ti2 Sn1 Mo1' _cell_volume 67.33245498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77316893 1 Ti Ti1 1 0.00000000 0.00000000 0.22683123 1 Sn Sn2 1 0.50000000 0.50000000 0.50000005 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " SiNiGa,agm001236047,0.3632965362131204,311.6216443880228,250.33920711657197,0.5860419881021276,"# generated using pymatgen data_GaSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88076889 _cell_length_b 3.88076889 _cell_length_c 3.88076889 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSiNi _chemical_formula_sum 'Ga1 Si1 Ni1' _cell_volume 41.32742474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 " Be2Ni,agm002138422,0.2997286788998736,552.197078518831,402.44311368581,0.1947211405707457,"# generated using pymatgen data_Be2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12339181 _cell_length_b 4.12339181 _cell_length_c 4.12339181 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Ni _chemical_formula_sum 'Be4 Ni2' _cell_volume 49.57341232 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni4 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni5 1 -0.75000000 2.25000000 -0.75000000 1 " Nb6SiSn,subst18460,1.1686669163505727,212.4046462064165,183.7014132190667,17.191923795232704,"# generated using pymatgen data_Nb6SiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16673793 _cell_length_b 5.16673793 _cell_length_c 5.16673793 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiSn _chemical_formula_sum 'Nb6 Si1 Sn1' _cell_volume 137.92700336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75875121 1 Nb Nb1 1 0.50000000 0.24124879 0.00000000 1 Nb Nb2 1 0.75875121 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24124879 1 Nb Nb4 1 0.50000000 0.75875121 0.00000000 1 Nb Nb5 1 0.24124879 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 " Tc2HfTa,agm001227433,0.2682653592162735,252.8305069101313,235.99808961920485,0.0330649064835244,"# generated using pymatgen data_HfTaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50946296 _cell_length_b 4.50946296 _cell_length_c 3.18356360 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaTc2 _chemical_formula_sum 'Hf1 Ta1 Tc2' _cell_volume 64.73858137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " ScZrIn2,agm003180557,0.2992610255277217,205.58876090906304,174.77907477200222,0.083210753655245,"# generated using pymatgen data_ZrScIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34818867 _cell_length_b 5.34818867 _cell_length_c 5.34818867 _cell_angle_alpha 71.93499066 _cell_angle_beta 49.07671451 _cell_angle_gamma 49.07671451 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScIn2 _chemical_formula_sum 'Zr1 Sc1 In2' _cell_volume 85.41722071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.49999985 0.49999985 1 In In2 1 0.50000000 0.24999995 -0.25000005 1 In In3 1 -0.50000000 0.74999995 0.24999995 1 " LiS2Zr,agm002158906,0.7583039808867941,204.4103582950044,146.3601387751659,6.414324639576436,"# generated using pymatgen data_LiZrS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54009101 _cell_length_b 6.54008982 _cell_length_c 6.54009101 _cell_angle_alpha 31.54112830 _cell_angle_beta 31.54113364 _cell_angle_gamma 31.54112830 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrS2 _chemical_formula_sum 'Li1 Zr1 S2' _cell_volume 67.96431859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999936 0.50000096 0.49999936 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.75095283 0.75095522 0.75095283 1 S S3 1 0.24904593 0.24904673 0.24904593 1 " GaZr6Sn,agm003765432,0.82681961916014,172.85244374141698,153.55534885740747,8.040341923882128,"# generated using pymatgen data_Zr6GaSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50648150 _cell_length_b 5.50648150 _cell_length_c 5.50648150 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6GaSn _chemical_formula_sum 'Zr6 Ga1 Sn1' _cell_volume 166.96388978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24600310 1 Zr Zr1 1 0.00000000 0.75399690 0.50000000 1 Zr Zr2 1 0.75399690 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.24600310 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.75399690 1 Zr Zr5 1 0.24600310 0.50000000 0.00000000 1 Ga Ga6 1 0.00000000 0.00000000 0.00000000 1 Sn Sn7 1 0.50000000 0.50000000 0.50000000 1 " Ni2NbSn,agm002377891,0.4088040225070641,191.3601498551756,158.6013016676987,0.7645347247440152,"# generated using pymatgen data_NbNi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17880605 _cell_length_b 4.17880459 _cell_length_c 7.74755656 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi2Sn _chemical_formula_sum 'Nb2 Ni4 Sn2' _cell_volume 117.16546333 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999995 1 Nb Nb1 1 0.66666672 0.33333345 0.74999989 1 Ni Ni2 1 0.33333351 0.66666701 0.90643496 1 Ni Ni3 1 0.66666672 0.33333345 0.09356493 1 Ni Ni4 1 0.66666672 0.33333345 0.40643502 1 Ni Ni5 1 0.33333351 0.66666701 0.59356487 1 Sn Sn6 1 0.00000000 0.00000000 0.00000000 1 Sn Sn7 1 0.00000000 0.00000000 0.49999995 1 " CNNb2,agm005117834,0.6304296448946993,483.5242068594064,377.8774876532403,10.322661180773146,"# generated using pymatgen data_Nb2CN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68693611 _cell_length_b 5.68693536 _cell_length_c 5.68693611 _cell_angle_alpha 31.13708149 _cell_angle_beta 31.13707157 _cell_angle_gamma 31.13708149 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CN _chemical_formula_sum 'Nb2 C1 N1' _cell_volume 43.63496684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07940424 0.07940450 0.07940424 1 Nb Nb1 1 0.25580087 0.25580170 0.25580087 1 C C2 1 0.66686768 0.66686983 0.66686768 1 N N3 1 0.49792486 0.49792646 0.49792486 1 " AlV2Os3,agm003439762,0.510270880080476,277.1573203698229,238.44509385022351,3.208766195453302,"# generated using pymatgen data_AlV2Os3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98118119 _cell_length_b 2.98118119 _cell_length_c 9.00142320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2Os3 _chemical_formula_sum 'Al1 V2 Os3' _cell_volume 79.99962004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000003 1 V V1 1 0.50000000 0.50000000 0.83224807 1 V V2 1 0.50000000 0.50000000 0.16775203 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.00000000 0.00000000 0.67102204 1 Os Os5 1 0.00000000 0.00000000 0.32897806 1 " HAsYRu,agm005202985,0.5261246227812089,415.9541379983373,214.71901789316684,3.257927968437368,"# generated using pymatgen data_YAsHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05602847 _cell_length_b 4.05602847 _cell_length_c 7.11022196 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAsHRu _chemical_formula_sum 'Y2 As2 H2 Ru2' _cell_volume 116.97287067 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66179626 1 Y Y1 1 0.00000000 0.50000000 0.33820363 1 As As2 1 0.00000000 0.50000000 0.81235635 1 As As3 1 0.50000000 0.00000000 0.18764353 1 H H4 1 0.00000000 0.00000000 0.49999994 1 H H5 1 0.50000000 0.50000000 0.49999994 1 Ru Ru6 1 0.50000000 0.50000000 0.00000000 1 Ru Ru7 1 0.00000000 0.00000000 0.00000000 1 " Mn4NbOs,agm001179870,0.6311061136884393,299.05051371970524,261.14410248740865,7.1367611931941966,"# generated using pymatgen data_Mn4NbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67172819 _cell_length_b 4.67172819 _cell_length_c 4.67172819 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4NbOs _chemical_formula_sum 'Mn4 Nb1 Os1' _cell_volume 72.09708450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87433570 1.62477870 -0.37522150 1 Mn Mn1 1 -0.37522150 1.12566450 -0.37522150 1 Mn Mn2 1 -0.37522150 1.62477870 -0.87433570 1 Mn Mn3 1 -0.37522150 1.62477870 -0.37522150 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 " AlZnPd2,agm002327223,0.4204508533515503,185.21180435263724,125.3545447306862,0.7041254965523284,"# generated using pymatgen data_AlZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27937893 _cell_length_b 4.27937893 _cell_length_c 4.27937893 _cell_angle_alpha 89.98159177 _cell_angle_beta 59.98937143 _cell_angle_gamma 59.98937143 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnPd2 _chemical_formula_sum 'Al1 Zn1 Pd2' _cell_volume 55.40608114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 0.49999986 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.74999986 0.24999986 1 Pd Pd3 1 0.50000000 0.24999986 0.74999986 1 " Ti2InHg,agm001228227,0.2841395614244683,245.88757131069087,205.4686707806849,0.0568266532548866,"# generated using pymatgen data_Ti2InHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16216131 _cell_length_b 4.16216131 _cell_length_c 4.17031082 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InHg _chemical_formula_sum 'Ti2 In1 Hg1' _cell_volume 72.24474137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In2 1 0.00000000 0.00000000 0.49999980 1 Hg Hg3 1 0.50000000 0.50000000 0.49999980 1 " Sc6ZrTl,agm003774835,0.4062212543804368,213.0218561658756,190.19913318061205,0.8844170751186329,"# generated using pymatgen data_ZrSc6Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47335984 _cell_length_b 4.47335984 _cell_length_c 9.09729745 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc6Tl _chemical_formula_sum 'Zr1 Sc6 Tl1' _cell_volume 182.04554878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.50000000 0.50000010 1 Sc Sc3 1 0.50000000 0.00000000 0.25397330 1 Sc Sc4 1 0.50000000 0.00000000 0.74602689 1 Sc Sc5 1 0.00000000 0.50000000 0.25397330 1 Sc Sc6 1 0.00000000 0.50000000 0.74602689 1 Tl Tl7 1 0.00000000 0.00000000 0.00000000 1 " Be4PdAu,agm001171220,0.4061679329641648,440.3901841291485,231.67936233086297,1.0796076928251834,"# generated using pymatgen data_Be4PdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43149931 _cell_length_b 4.43149931 _cell_length_c 4.43149931 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4PdAu _chemical_formula_sum 'Be4 Pd1 Au1' _cell_volume 61.53710486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87347480 1.62449160 -0.37550840 1 Be Be1 1 -0.37550840 1.12652520 -0.37550840 1 Be Be2 1 -0.37550840 1.62449160 -0.87347480 1 Be Be3 1 -0.37550840 1.62449160 -0.37550840 1 Pd Pd4 1 -0.75000000 2.25000000 -0.75000000 1 Au Au5 1 0.00000000 0.00000000 0.00000000 1 " GeSnZr6,subst68540,1.1875943252688104,165.8683629562781,144.425705937464,13.80900408260526,"# generated using pymatgen data_Zr6SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49501037 _cell_length_b 5.49501037 _cell_length_c 5.49501037 _cell_angle_alpha 89.99859128 _cell_angle_beta 89.99859128 _cell_angle_gamma 89.99859128 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6SnGe _chemical_formula_sum 'Zr6 Sn1 Ge1' _cell_volume 165.92260121 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25334553 0.99995628 0.49998699 1 Zr Zr1 1 0.99995628 0.49998699 0.25334553 1 Zr Zr2 1 0.49998699 0.25334553 0.99995628 1 Zr Zr3 1 0.74665766 1.00004895 0.50003925 1 Zr Zr4 1 1.00004895 0.50003925 0.74665766 1 Zr Zr5 1 0.50003925 0.74665766 1.00004895 1 Sn Sn6 1 1.00001213 1.00001213 1.00001213 1 Ge Ge7 1 0.49995422 0.49995422 0.49995422 1 " MoTaW2,agm002703538,0.2085417786910428,247.85097800829345,227.73899266907,0.0003728411681555,"# generated using pymatgen data_TaMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49082257 _cell_length_b 4.49082257 _cell_length_c 4.49082257 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMoW2 _chemical_formula_sum 'Ta1 Mo1 W2' _cell_volume 64.04167630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 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 " BeCo2W,agm003191622,0.3390773977947179,274.9017320723223,197.64175612461923,0.2809588812191503,"# generated using pymatgen data_BeCo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65106351 _cell_length_b 2.65106351 _cell_length_c 6.05924425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2W _chemical_formula_sum 'Be1 Co2 W1' _cell_volume 42.58520321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.70975888 1 Co Co2 1 0.00000000 0.00000000 0.29024121 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " TiMo2Ta3,agm003428260,0.8054719233582678,209.86234463828305,177.8440124592262,8.843461621929476,"# generated using pymatgen data_Ta3TiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20339064 _cell_length_b 3.20339064 _cell_length_c 9.68045750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3TiMo2 _chemical_formula_sum 'Ta3 Ti1 Mo2' _cell_volume 99.33806265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.00000000 0.00000000 0.67598335 1 Ta Ta2 1 0.00000000 0.00000000 0.32401672 1 Ti Ti3 1 0.50000000 0.50000000 0.50000003 1 Mo Mo4 1 0.50000000 0.50000000 0.83239706 1 Mo Mo5 1 0.50000000 0.50000000 0.16760301 1 " AlMnRe,agm003161513,0.2827185937141583,316.94613766583063,259.9193286209879,0.0679885659144156,"# generated using pymatgen data_MnAlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04915347 _cell_length_b 5.04915347 _cell_length_c 5.04915347 _cell_angle_alpha 47.38639440 _cell_angle_beta 33.01527130 _cell_angle_gamma 33.01527130 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlRe _chemical_formula_sum 'Mn1 Al1 Re1' _cell_volume 38.06695198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33089774 0.33089774 1 Al Al1 1 0.00000000 0.99183538 0.99183538 1 Re Re2 1 0.00000000 0.67726707 0.67726707 1 " B6La,subst53642,0.2046436381626974,710.256766151152,368.8479452259056,0.0003744245196462,"# generated using pymatgen data_LaB6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12994437 _cell_length_b 4.12994437 _cell_length_c 4.12994437 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaB6 _chemical_formula_sum 'La1 B6' _cell_volume 70.44215059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.19946749 0.50000000 0.50000000 1 B B2 1 0.50000000 0.50000000 0.80053251 1 B B3 1 0.50000000 0.50000000 0.19946749 1 B B4 1 0.50000000 0.19946749 0.50000000 1 B B5 1 0.50000000 0.80053251 0.50000000 1 B B6 1 0.80053251 0.50000000 0.50000000 1 " C2NbHf,agm003187102,0.5236632526388455,559.3190158881941,393.4620402540789,5.858957833147668,"# generated using pymatgen data_HfNbC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55439005 _cell_length_b 5.55439020 _cell_length_c 5.55439005 _cell_angle_alpha 33.42016168 _cell_angle_beta 33.42015368 _cell_angle_gamma 33.42016168 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbC2 _chemical_formula_sum 'Hf1 Nb1 C2' _cell_volume 46.29156383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 0.49999996 0.49999996 1 C C2 1 0.75238311 0.75238311 0.75238311 1 C C3 1 0.24761685 0.24761685 0.24761685 1 " MgPd5,agm003201335,0.244900525334467,201.37217121690557,180.7910770611492,0.007020530962369,"# generated using pymatgen data_MgPd5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76675791 _cell_length_b 4.76675625 _cell_length_c 4.50119706 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd5 _chemical_formula_sum 'Mg1 Pd5' _cell_volume 88.57367171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Pd Pd1 1 0.66204240 0.00000000 0.00000000 1 Pd Pd2 1 0.66666672 0.33333345 0.50000011 1 Pd Pd3 1 0.33795770 0.33795780 0.00000000 1 Pd Pd4 1 0.00000013 0.66204267 0.00000000 1 Pd Pd5 1 0.33333351 0.66666701 0.50000011 1 " HCoMo2Os,agm001616603,0.6321578606701567,314.1298926690387,219.3501305009381,6.050159542877261,"# generated using pymatgen data_CoMo2HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90822346 _cell_length_b 3.90822346 _cell_length_c 3.68831554 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoMo2HOs _chemical_formula_sum 'Co1 Mo2 H1 Os1' _cell_volume 56.33610820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 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 Os Os4 1 0.50000000 0.50000000 0.50000021 1 " MgCaHg2,agm002697201,0.4679748767159106,139.9778994581371,91.24297297045764,0.8601641680108029,"# generated using pymatgen data_CaMgHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04811469 _cell_length_b 5.04811469 _cell_length_c 5.04811469 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgHg2 _chemical_formula_sum 'Ca1 Mg1 Hg2' _cell_volume 90.96464756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.50000000 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 " Sr3Ba,agm003296144,0.2297014281213105,76.42057496995523,61.80550526815387,0.0008022677776909,"# generated using pymatgen data_BaSr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00751760 _cell_length_b 6.00751760 _cell_length_c 6.00751760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSr3 _chemical_formula_sum 'Ba1 Sr3' _cell_volume 216.81291805 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.50000000 1 Sr Sr1 1 0.00000000 0.00000000 0.50000000 1 Sr Sr2 1 0.50000000 0.00000000 0.00000000 1 Sr Sr3 1 0.00000000 0.50000000 0.00000000 1 " ZrTcRu,agm002034477,0.829178756189216,209.1920064012996,185.87332052434616,9.78861730458735,"# generated using pymatgen data_ZrTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17856402 _cell_length_b 5.17856402 _cell_length_c 5.17856402 _cell_angle_alpha 61.78837363 _cell_angle_beta 90.12821345 _cell_angle_gamma 58.32955759 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTcRu _chemical_formula_sum 'Zr2 Tc2 Ru2' _cell_volume 98.17595918 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87769347 -0.75000000 0.62769347 1 Zr Zr1 1 0.12230647 0.75000009 -0.62769363 1 Tc Tc2 1 0.49999993 0.00000000 -0.00000007 1 Tc Tc3 1 -0.00000007 0.50000000 -0.00000007 1 Ru Ru4 1 0.49999986 0.00000000 0.49999986 1 Ru Ru5 1 0.50000000 -0.50000000 -0.00000000 1 " Ir2Mo6Ru4,subst108970,0.6613436014777438,233.6259929340997,217.7485305209863,6.759938999601168,"# generated using pymatgen data_Mo3IrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74557394 _cell_length_b 4.73647469 _cell_length_c 13.29302985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3IrRu2 _chemical_formula_sum 'Mo6 Ir2 Ru4' _cell_volume 172.86709948 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000100 0.98829777 0.75000000 1 Mo Mo1 1 0.00000000 0.33618883 0.91775087 1 Mo Mo2 1 0.00000000 0.66381217 0.41775087 1 Mo Mo3 1 1.00000000 0.66381117 0.08224913 1 Mo Mo4 1 1.00000000 0.01170323 0.25000000 1 Mo Mo5 1 1.00000000 0.33618783 0.58224913 1 Ir Ir6 1 0.50000000 0.48586551 0.75000000 1 Ir Ir7 1 0.50000000 0.51413449 0.25000000 1 Ru Ru8 1 0.50000000 0.83500321 0.91549673 1 Ru Ru9 1 0.50000000 0.83500321 0.58450327 1 Ru Ru10 1 0.50000000 0.16499579 0.08450327 1 Ru Ru11 1 0.50000000 0.16499679 0.41549673 1 " Al2ScGe,agm002367029,0.2820012618222109,287.19926055595545,229.9328858689321,0.0584594814257756,"# generated using pymatgen data_ScAl2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32943638 _cell_length_b 5.32943638 _cell_length_c 5.32943638 _cell_angle_alpha 61.67174040 _cell_angle_beta 42.50136754 _cell_angle_gamma 42.50136754 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Ge _chemical_formula_sum 'Sc1 Al2 Ge1' _cell_volume 68.29811652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 0.49999979 1 Al Al1 1 -0.50000000 0.74999992 0.24999992 1 Al Al2 1 0.50000000 0.24999992 -0.25000008 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 " Zr2RhOs,agm002194213,0.5571331746010868,173.1683643175447,154.2382954116012,2.8543650893866377,"# generated using pymatgen data_Zr2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59872811 _cell_length_b 4.59872811 _cell_length_c 4.59872811 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2OsRh _chemical_formula_sum 'Zr2 Os1 Rh1' _cell_volume 68.76986976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zr Zr1 1 -0.25000000 0.75000000 -0.25000000 1 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Nb2RuW,agm001121470,0.390598166016853,244.09338296363845,224.52428039719496,0.8323818753364002,"# generated using pymatgen data_Nb2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17579828 _cell_length_b 3.17579828 _cell_length_c 6.35067875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2RuW _chemical_formula_sum 'Nb2 Ru1 W1' _cell_volume 64.05100698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74881555 1 Nb Nb1 1 0.00000000 0.00000000 0.25118445 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " CRu3Lu,agm002140470,0.319232214911386,287.2613334539079,228.2852102398033,0.1979676497695683,"# generated using pymatgen data_LuRu3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08321760 _cell_length_b 4.08321760 _cell_length_c 4.08321760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuRu3C _chemical_formula_sum 'Lu1 Ru3 C1' _cell_volume 68.07812290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 C C4 1 0.50000000 0.50000000 0.50000000 1 " BeVRu2,agm001121571,0.5786857748270006,288.82153117328704,245.0479930087743,5.148841182694475,"# generated using pymatgen data_BeVRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89999747 _cell_length_b 2.89999747 _cell_length_c 5.64669237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVRu2 _chemical_formula_sum 'Be1 V1 Ru2' _cell_volume 47.48859983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.49999995 1 Ru Ru2 1 0.00000000 0.00000000 0.76298160 1 Ru Ru3 1 0.00000000 0.00000000 0.23701830 1 " Hf2Ti6,subst13166,0.7027655087058715,212.87442350070828,158.7878148883793,5.804744518457897,"# generated using pymatgen data_HfTi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96561647 _cell_length_b 5.96561647 _cell_length_c 4.67963878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi3 _chemical_formula_sum 'Hf2 Ti6' _cell_volume 144.22934174 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Hf Hf1 1 0.66666700 0.33333300 0.25000000 1 Ti Ti2 1 0.16116999 0.32234099 0.25000000 1 Ti Ti3 1 0.67765901 0.83883001 0.25000000 1 Ti Ti4 1 0.16116999 0.83883001 0.25000000 1 Ti Ti5 1 0.83883001 0.67765901 0.75000000 1 Ti Ti6 1 0.32234099 0.16116999 0.75000000 1 Ti Ti7 1 0.83883001 0.16116999 0.75000000 1 " V2CrRh,agm001152517,0.4742267777262872,287.727873566483,249.59037074459795,2.486901337289339,"# generated using pymatgen data_V2CrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89967996 _cell_length_b 2.89967996 _cell_length_c 5.96648297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrRh _chemical_formula_sum 'V2 Cr1 Rh1' _cell_volume 50.16704725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77295021 1 V V1 1 0.00000000 0.00000000 0.22704994 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000005 1 " Rh2HfPt,agm001220941,0.2491611484552944,229.1586286573183,214.55817445864133,0.0108614068040703,"# generated using pymatgen data_HfPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95022478 _cell_length_b 3.95022478 _cell_length_c 3.85863092 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPtRh2 _chemical_formula_sum 'Hf1 Pt1 Rh2' _cell_volume 60.21114108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Pt Pt1 1 0.00000000 0.00000000 0.50000020 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " LiAl2Rh,agm002694089,0.38132459508857,309.6895553704936,229.1018346226128,0.7351498129611382,"# generated using pymatgen data_LiAl2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22921576 _cell_length_b 4.22921576 _cell_length_c 4.22921576 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Rh _chemical_formula_sum 'Li1 Al2 Rh1' _cell_volume 53.48900603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Hf2NbSc,subst1669116,1.1738567728907947,145.21100467975916,118.16414451466724,11.182468678593127,"# generated using pymatgen data_Hf2ScNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20980039 _cell_length_b 4.43464869 _cell_length_c 4.43464869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ScNb _chemical_formula_sum 'Hf2 Sc1 Nb1' _cell_volume 82.79039319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Hf Hf2 1 0.00000000 0.00000000 0.50000000 1 Hf Hf3 1 0.00000000 0.50000000 0.00000000 1 " Nb2TaRe,agm001146435,0.2840203906712074,245.6378254472264,219.5271613937735,0.060409915427489,"# generated using pymatgen data_TaNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20044523 _cell_length_b 3.20044523 _cell_length_c 6.51929414 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Re _chemical_formula_sum 'Ta1 Nb2 Re1' _cell_volume 66.77615006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.75909118 1 Nb Nb2 1 0.00000000 0.00000000 0.24090902 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Mg3Pd2Pt,agm003436126,0.1347196308189099,255.30918579450383,177.85325849303243,5.426148874000677e-18,"# generated using pymatgen data_Mg3Pd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00572496 _cell_length_b 3.00572496 _cell_length_c 10.21195354 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Pd2Pt _chemical_formula_sum 'Mg3 Pd2 Pt1' _cell_volume 92.25869449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66653087 1 Mg Mg2 1 0.00000000 0.00000000 0.33346922 1 Pd Pd3 1 0.50000000 0.50000000 0.83427416 1 Pd Pd4 1 0.50000000 0.50000000 0.16572593 1 Pt Pt5 1 0.50000000 0.50000000 0.50000003 1 " CuZrRhIn,agm001345349,0.657354617588607,143.19066821781635,111.74313258685,3.4306237281479697,"# generated using pymatgen data_ZrInCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53571763 _cell_length_b 4.53571763 _cell_length_c 4.53571763 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInCuRh _chemical_formula_sum 'Zr1 In1 Cu1 Rh1' _cell_volume 65.98162881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 In In1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " TiRuTaRe,agm001291315,0.1203788209879351,296.0763909122489,263.1860598423136,1.4487420163136934e-37,"# generated using pymatgen data_TaTiReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40296922 _cell_length_b 4.40296922 _cell_length_c 4.40296922 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiReRu _chemical_formula_sum 'Ta1 Ti1 Re1 Ru1' _cell_volume 60.35620837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " AlGa2Lu,agm001196997,0.3898956207777301,221.4936648003318,186.1695990262917,0.6835111930121749,"# generated using pymatgen data_LuAlGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16899775 _cell_length_b 4.16899775 _cell_length_c 4.06882924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAlGa2 _chemical_formula_sum 'Lu1 Al1 Ga2' _cell_volume 70.71845850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Al Al1 1 0.00000000 0.00000000 0.50000010 1 Ga Ga2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.50000000 0.00000000 1 " N2TiHf,agm002290936,0.6489701968588706,459.6111189707155,343.5798058995528,10.192371780536265,"# generated using pymatgen data_HfTiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30559580 _cell_length_b 5.30559551 _cell_length_c 5.30559580 _cell_angle_alpha 33.99062236 _cell_angle_beta 33.99058646 _cell_angle_gamma 33.99062236 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiN2 _chemical_formula_sum 'Hf1 Ti1 N2' _cell_volume 41.60723967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999975 0.50000124 0.49999975 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 0.25339935 0.25340010 0.25339935 1 N N3 1 0.74660016 0.74660237 0.74660016 1 " Al2Au,agm003278417,0.3004264901411421,322.43909888570937,236.75455150486533,0.117205185640682,"# generated using pymatgen data_Al2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24189501 _cell_length_b 4.24189501 _cell_length_c 4.24189501 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Au _chemical_formula_sum 'Al2 Au1' _cell_volume 53.97153227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Au Au2 1 0.00000000 0.00000000 0.00000000 1 " Al5ZrNb2,agm002329082,0.4040876125022692,276.2115036559969,220.632519672316,0.9973050284227694,"# generated using pymatgen data_ZrNb2Al5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84026647 _cell_length_b 8.84026647 _cell_length_c 8.84026647 _cell_angle_alpha 37.24913214 _cell_angle_beta 26.10286378 _cell_angle_gamma 26.10286378 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Al5 _chemical_formula_sum 'Zr1 Nb2 Al5' _cell_volume 133.54940943 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.24656535 0.24656535 1 Nb Nb2 1 0.00000000 0.75343484 0.75343484 1 Al Al3 1 0.00000000 0.50000010 0.50000010 1 Al Al4 1 0.50000000 0.12753420 -0.37246580 1 Al Al5 1 -0.50000000 0.62753420 0.12753420 1 Al Al6 1 -0.50000000 0.87246590 0.37246590 1 Al Al7 1 0.50000000 0.37246590 -0.12753410 1 " Zr2RuRh,agm002194223,0.6115790134009801,174.8242386929789,156.47999035302783,3.898282454503158,"# generated using pymatgen data_Zr2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58750368 _cell_length_b 4.58750368 _cell_length_c 4.58750368 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2RuRh _chemical_formula_sum 'Zr2 Ru1 Rh1' _cell_volume 68.26754424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zr Zr1 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " TiNb2Tc3,agm003435928,0.2750282320606183,291.2981795526378,273.4921532738802,0.0519849829367062,"# generated using pymatgen data_TiNb2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13006731 _cell_length_b 3.13006731 _cell_length_c 9.36774057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Tc3 _chemical_formula_sum 'Ti1 Nb2 Tc3' _cell_volume 91.77876498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Nb Nb1 1 0.50000000 0.50000000 0.82940494 1 Nb Nb2 1 0.50000000 0.50000000 0.17059520 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.66427231 1 Tc Tc5 1 0.00000000 0.00000000 0.33572783 1 " RhOsPt,agm003610553,0.4829855180502954,215.01939342123043,198.52600493477684,2.1366120406625404,"# generated using pymatgen data_OsPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69751998 _cell_length_b 2.69751998 _cell_length_c 11.64971749 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPtRh _chemical_formula_sum 'Os2 Pt2 Rh2' _cell_volume 84.77049779 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.08042681 1 Os Os1 1 0.00000000 0.50000000 0.91957324 1 Pt Pt2 1 0.00000000 0.50000000 0.58883116 1 Pt Pt3 1 0.50000000 0.00000000 0.41116888 1 Rh Rh4 1 0.00000000 0.50000000 0.24175344 1 Rh Rh5 1 0.50000000 0.00000000 0.75824661 1 " B2V,agm003161131,0.2982453468354318,623.5787840582619,510.3647974803978,0.2349531613201546,"# generated using pymatgen data_VB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98336669 _cell_length_b 2.98336565 _cell_length_c 2.98590255 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VB2 _chemical_formula_sum 'V1 B2' _cell_volume 23.01544264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.33333351 0.66666701 0.49999990 1 B B2 1 0.66666672 0.33333345 0.49999990 1 " MoRh,agm003186118,0.3494887066696613,260.5991855076971,248.5080213395524,0.4422753355646531,"# generated using pymatgen data_MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71133574 _cell_length_b 2.71133574 _cell_length_c 3.88152655 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRh _chemical_formula_sum 'Mo1 Rh1' _cell_volume 28.53442714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.50000000 0.50000000 0.49999993 1 " ScCuY,agm001019091,0.4982000496893633,181.41019142898364,135.9160077021774,1.667243971819731,"# generated using pymatgen data_YScCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40931247 _cell_length_b 4.40931247 _cell_length_c 6.71536966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScCu _chemical_formula_sum 'Y2 Sc2 Cu2' _cell_volume 130.56046154 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87592576 1 Y Y1 1 0.50000000 0.00000000 0.12407437 1 Sc Sc2 1 0.50000000 0.50000000 0.50000007 1 Sc Sc3 1 0.00000000 0.00000000 0.50000007 1 Cu Cu4 1 0.00000000 0.50000000 0.27554125 1 Cu Cu5 1 0.50000000 0.00000000 0.72445888 1 " MgSc2Cd,agm001214613,0.221741769462459,222.7916574627835,178.40185067096843,0.0011621599902278,"# generated using pymatgen data_MgSc2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85272804 _cell_length_b 4.85272804 _cell_length_c 3.67826110 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Cd _chemical_formula_sum 'Mg1 Sc2 Cd1' _cell_volume 86.61925815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Cd Cd3 1 0.00000000 0.00000000 0.50000013 1 " Ca2CdSn,agm002655279,0.1974007927022671,158.9640554239571,116.49112731991258,4.354603307159329e-05,"# generated using pymatgen data_Ca2CdSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33895543 _cell_length_b 5.33895543 _cell_length_c 5.33895543 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CdSn _chemical_formula_sum 'Ca2 Cd1 Sn1' _cell_volume 107.61031141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.75000000 0.75000000 1 Ca Ca1 1 0.25000000 0.25000000 0.25000000 1 Cd Cd2 1 0.50000000 0.50000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " MoOs,agm002101667,0.9214869934849104,206.49702093122767,190.8273965373493,12.242920426774845,"# generated using pymatgen data_MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74556504 _cell_length_b 2.74556504 _cell_length_c 3.88177594 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs _chemical_formula_sum 'Mo1 Os1' _cell_volume 29.26132146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Os Os1 1 0.00000000 0.00000000 0.49999986 1 " VTa2Os,agm001146554,0.2048817046948131,294.6055662732348,255.897704286715,0.0002675931747564,"# generated using pymatgen data_Ta2VOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12178040 _cell_length_b 3.12178040 _cell_length_c 6.33104245 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VOs _chemical_formula_sum 'Ta2 V1 Os1' _cell_volume 61.69925549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75515672 1 Ta Ta1 1 0.00000000 0.00000000 0.24484348 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000010 1 " ScCuZrTc,agm001343906,0.3223536438395805,227.55123496153155,202.44646781497465,0.1907347593128505,"# generated using pymatgen data_ZrScCuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55414436 _cell_length_b 4.55414436 _cell_length_c 4.55414436 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScCuTc _chemical_formula_sum 'Zr1 Sc1 Cu1 Tc1' _cell_volume 66.78906780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc3 1 -0.25000000 0.75000000 -0.25000000 1 " CrRuTa2,agm003186441,0.2597380417227525,286.0914005067072,244.04148911484305,0.0224083736128982,"# generated using pymatgen data_Ta2CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08835333 _cell_length_b 3.08835333 _cell_length_c 6.22528028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrRu _chemical_formula_sum 'Ta2 Cr1 Ru1' _cell_volume 59.37626453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76025620 1 Ta Ta1 1 0.00000000 0.00000000 0.23974390 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000005 1 " Ti2NbIn,agm001228295,0.8204812285018832,202.16343054398632,161.89015860062517,8.382314174263822,"# generated using pymatgen data_Ti2NbIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38198364 _cell_length_b 4.38198364 _cell_length_c 3.63741889 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbIn _chemical_formula_sum 'Ti2 Nb1 In1' _cell_volume 69.84491950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.49999988 1 In In3 1 0.50000000 0.50000000 0.49999988 1 " Nb2RuPt,agm001118458,0.7771677180427268,191.89557833132343,153.70105294873,7.094222196800421,"# generated using pymatgen data_Nb2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84548904 _cell_length_b 2.84548904 _cell_length_c 7.74487198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2RuPt _chemical_formula_sum 'Nb2 Ru1 Pt1' _cell_volume 62.70874044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76305554 1 Nb Nb1 1 0.00000000 0.00000000 0.23694465 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000007 1 " VNb2Re,agm001149871,0.3077986809590743,293.14423018585563,268.05364190225606,0.1672048135337261,"# generated using pymatgen data_Nb2VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14243630 _cell_length_b 3.14243630 _cell_length_c 6.32087864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VRe _chemical_formula_sum 'Nb2 V1 Re1' _cell_volume 62.41808173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74870204 1 Nb Nb1 1 0.00000000 0.00000000 0.25129791 1 V V2 1 0.50000000 0.50000000 0.49999995 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " GeNbTc2,agm001114282,0.50913555153675,217.4884801705233,194.98421733569413,2.5992537384087977,"# generated using pymatgen data_NbTc2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15001676 _cell_length_b 3.15001676 _cell_length_c 5.97742141 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Ge _chemical_formula_sum 'Nb1 Tc2 Ge1' _cell_volume 59.31159523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Tc Tc1 1 0.00000000 0.00000000 0.73953232 1 Tc Tc2 1 0.00000000 0.00000000 0.26046789 1 Ge Ge3 1 0.50000000 0.50000000 0.50000011 1 " AlZr2Nb,agm001150083,1.0904049385416963,170.39927737386742,141.4121706003669,12.019204090568454,"# generated using pymatgen data_Zr2NbAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48016513 _cell_length_b 3.48016513 _cell_length_c 6.37492473 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbAl _chemical_formula_sum 'Zr2 Nb1 Al1' _cell_volume 77.21021542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75298146 1 Zr Zr1 1 0.00000000 0.00000000 0.24701860 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.50000000 1 " H2LiPd,agm001945535,0.947002816257029,836.4985867379172,515.4257077203736,35.25881838106559,"# generated using pymatgen data_LiH2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77105801 _cell_length_b 4.77105705 _cell_length_c 4.77105801 _cell_angle_alpha 35.66782840 _cell_angle_beta 35.66783239 _cell_angle_gamma 35.66782840 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiH2Pd _chemical_formula_sum 'Li1 H2 Pd1' _cell_volume 33.00663166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999939 0.50000080 0.49999939 1 H H1 1 0.73472262 0.73472470 0.73472262 1 H H2 1 0.26527615 0.26527690 0.26527615 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " Ti2W,agm001850171,1.8589615654263445,175.9773012406391,116.15829521671591,19.099348583860053,"# generated using pymatgen data_Ti2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22898799 _cell_length_b 5.22898799 _cell_length_c 5.22898799 _cell_angle_alpha 51.20368240 _cell_angle_beta 35.58266360 _cell_angle_gamma 35.58266360 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2W _chemical_formula_sum 'Ti2 W1' _cell_volume 48.15044175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15441292 0.15441292 1 Ti Ti1 1 0.00000000 0.84558674 0.84558674 1 W W2 1 0.00000000 0.49999983 0.49999983 1 " LiYRhSn,agm001316266,0.5153009552808379,197.9693480572761,157.2211834218396,2.199957978762505,"# generated using pymatgen data_LiYSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67781281 _cell_length_b 4.67781281 _cell_length_c 4.67781281 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYSnRh _chemical_formula_sum 'Li1 Y1 Sn1 Rh1' _cell_volume 72.37915670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " MgPd7,agm002287144,0.2146972272861711,200.39716872305596,174.78397186559866,0.0005681738114806,"# generated using pymatgen data_MgPd7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48733729 _cell_length_b 5.48733729 _cell_length_c 5.48733729 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd7 _chemical_formula_sum 'Mg1 Pd7' _cell_volume 116.83419451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 -0.50000000 1.00000000 -0.50000000 1 Pd Pd3 1 -0.50000000 1.00000000 0.00000000 1 Pd Pd4 1 0.00000000 0.50000000 -0.50000000 1 Pd Pd5 1 0.00000000 1.00000000 -0.50000000 1 Pd Pd6 1 -0.50000000 0.50000000 0.00000000 1 Pd Pd7 1 -0.50000000 1.50000000 -0.50000000 1 " AlZnZr,agm003161520,0.3245790089449175,231.11897191931777,166.7810456458739,0.166749043363522,"# generated using pymatgen data_ZrAlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30215197 _cell_length_b 4.30215046 _cell_length_c 3.20336084 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlZn _chemical_formula_sum 'Zr1 Al1 Zn1' _cell_volume 51.34613823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000027 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.66666672 0.33333345 0.00000000 1 " GaZr5,subst2156336,0.9258904195199404,165.7217962964971,137.2591817193848,8.939788946888992,"# generated using pymatgen data_Zr5Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13754359 _cell_length_b 3.13754359 _cell_length_c 12.81475557 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Ga _chemical_formula_sum 'Zr5 Ga1' _cell_volume 126.15075754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64712985 1 Zr Zr1 1 0.50000000 0.50000000 0.82592321 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.17407679 1 Zr Zr4 1 0.00000000 0.00000000 0.35287015 1 Ga Ga5 1 0.50000000 0.50000000 0.50000000 1 " Li2SiPd,agm002218475,0.434067330814105,319.38806412797345,223.9898669245617,1.4813965469772363,"# generated using pymatgen data_Li2SiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15100665 _cell_length_b 4.15100665 _cell_length_c 4.15100665 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiPd _chemical_formula_sum 'Li2 Si1 Pd1' _cell_volume 50.57609435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd3 1 -0.75000000 2.25000000 -0.75000000 1 " Sc2ZnOs,agm003186646,0.3837165069985599,216.00948776288303,165.43447530793446,0.5516796736535411,"# generated using pymatgen data_Sc2ZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23487086 _cell_length_b 3.23487086 _cell_length_c 6.55500644 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnOs _chemical_formula_sum 'Sc2 Zn1 Os1' _cell_volume 68.59414039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73180396 1 Sc Sc1 1 0.00000000 0.00000000 0.26819599 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.49999995 1 " MgSc2Zr,agm001145079,0.5040465485947718,200.93207945475172,175.9191116831465,2.2556414082175307,"# generated using pymatgen data_MgZrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21981365 _cell_length_b 3.21981365 _cell_length_c 8.83075107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrSc2 _chemical_formula_sum 'Mg1 Zr1 Sc2' _cell_volume 91.55016198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.50000000 0.49999996 1 Sc Sc2 1 0.00000000 0.00000000 0.74366236 1 Sc Sc3 1 0.00000000 0.00000000 0.25633761 1 " La6N,subst700165,1.2507224627538844,129.97893946644066,83.40339772506852,8.713509850150672,"# generated using pymatgen data_La6N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67311101 _cell_length_b 8.24025172 _cell_length_c 9.76003485 _cell_angle_alpha 54.36485819 _cell_angle_beta 100.83749699 _cell_angle_gamma 77.13440341 _symmetry_Int_Tables_number 1 _chemical_formula_structural La6N _chemical_formula_sum 'La6 N1' _cell_volume 214.41896321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76830401 0.22948971 0.76576265 1 La La1 1 0.23169599 0.77051129 0.23423635 1 La La2 1 0.58070833 0.76233957 0.92351063 1 La La3 1 0.41929167 0.23766043 0.07648937 1 La La4 1 0.09312428 0.22920166 0.41573310 1 La La5 1 0.90687572 0.77079834 0.58426690 1 N N6 1 0.50000000 -0.00000000 1.00000000 1 " Mo3HfTa2,agm003439028,0.5431662880721125,218.96823292651268,188.8539609259405,3.2025729498012665,"# generated using pymatgen data_HfTa2Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21081446 _cell_length_b 3.21081446 _cell_length_c 9.74755109 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa2Mo3 _chemical_formula_sum 'Hf1 Ta2 Mo3' _cell_volume 100.49071607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Ta Ta1 1 0.50000000 0.50000000 0.83530141 1 Ta Ta2 1 0.50000000 0.50000000 0.16469872 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 0.00000000 0.00000000 0.67574712 1 Mo Mo5 1 0.00000000 0.00000000 0.32425301 1 " BeNbRu2,agm002648401,0.3852112198656635,280.4598499637132,236.78023124265545,0.8080087222263951,"# generated using pymatgen data_BeNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22299045 _cell_length_b 4.22299045 _cell_length_c 4.22299045 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbRu2 _chemical_formula_sum 'Be1 Nb1 Ru2' _cell_volume 53.25314964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 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 " ScRu2Lu,agm001121443,0.4401485339128473,201.102185245056,179.09621042009164,1.2656773834184634,"# generated using pymatgen data_LuScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22010417 _cell_length_b 3.22010417 _cell_length_c 6.48402107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuScRu2 _chemical_formula_sum 'Lu1 Sc1 Ru2' _cell_volume 67.23327393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.75969420 1 Ru Ru3 1 0.00000000 0.00000000 0.24030605 1 " MgRhTe,agm002286326,0.4600543671366601,179.1562925102984,148.167995795794,1.2911034801226642,"# generated using pymatgen data_MgTeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38936011 _cell_length_b 4.38936011 _cell_length_c 4.38936011 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTeRh _chemical_formula_sum 'Mg1 Te1 Rh1' _cell_volume 59.79827295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " TiNbPt2,agm001241967,0.4872670921898538,233.21007360117227,203.9720053460993,2.280140837062593,"# generated using pymatgen data_TiNbPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92776756 _cell_length_b 3.92776756 _cell_length_c 3.99095355 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbPt2 _chemical_formula_sum 'Ti1 Nb1 Pt2' _cell_volume 61.56986917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Nb Nb1 1 0.00000000 0.00000000 0.50000010 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " NSnLa3,agm002164888,0.477486746988274,208.59056547030823,141.66137059342563,1.457682854991535,"# generated using pymatgen data_La3SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03815121 _cell_length_b 5.03815121 _cell_length_c 5.03815121 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3SnN _chemical_formula_sum 'La3 Sn1 N1' _cell_volume 127.88322871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.00000000 1 La La1 1 0.00000000 0.50000000 0.50000000 1 La La2 1 0.50000000 0.00000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " HPd2,agm002154148,0.4149598272817818,405.6928834420165,288.0392137466436,1.5081723224868075,"# generated using pymatgen data_HPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80106091 _cell_length_b 2.80105993 _cell_length_c 4.62157403 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPd2 _chemical_formula_sum 'H1 Pd2' _cell_volume 31.40258851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999988 1 Pd Pd1 1 0.66666672 0.33333345 0.24459588 1 Pd Pd2 1 0.33333351 0.66666701 0.75540387 1 " LiAl3,agm003187613,0.3810390839409734,340.55964302723754,307.5919632567177,0.9807295354299982,"# generated using pymatgen data_LiAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99734060 _cell_length_b 3.99734060 _cell_length_c 3.99734060 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl3 _chemical_formula_sum 'Li1 Al3' _cell_volume 63.87243372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.50000000 1 Al Al2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " Ti2NiPd,agm001115635,0.6656514493966323,224.7158948504772,189.5829789104877,6.008522547846341,"# generated using pymatgen data_Ti2NiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75713073 _cell_length_b 2.75713073 _cell_length_c 7.33020978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NiPd _chemical_formula_sum 'Ti2 Ni1 Pd1' _cell_volume 55.72256791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76748116 1 Ti Ti1 1 0.00000000 0.00000000 0.23251877 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999996 1 " Tc2WPt,agm003184244,0.6326868736215375,219.69477824519456,202.72823944683387,5.5703623730966445,"# generated using pymatgen data_Tc2PtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87928540 _cell_length_b 3.87928540 _cell_length_c 3.86101784 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2PtW _chemical_formula_sum 'Tc2 Pt1 W1' _cell_volume 58.10389852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt2 1 0.00000000 0.00000000 0.49999990 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " GeIrZr6,subst74067,0.8437004088823924,169.5301125296205,138.72885292371572,7.592469036251916,"# generated using pymatgen data_Zr6GeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37252675 _cell_length_b 5.37252675 _cell_length_c 5.37252675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6GeIr _chemical_formula_sum 'Zr6 Ge1 Ir1' _cell_volume 155.07284638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74539972 1 Zr Zr1 1 0.50000000 0.25460028 0.00000000 1 Zr Zr2 1 0.74539972 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.25460028 1 Zr Zr4 1 0.50000000 0.74539972 0.00000000 1 Zr Zr5 1 0.25460028 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 " Cr4NbOs,agm001173524,1.602786127443469,223.51603163128357,179.18267986791685,24.76128998037264,"# generated using pymatgen data_NbCr4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75873065 _cell_length_b 4.75873065 _cell_length_c 4.75873065 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr4Os _chemical_formula_sum 'Nb1 Cr4 Os1' _cell_volume 76.20059680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 -0.87079730 1.62359910 -0.37640090 1 Cr Cr2 1 -0.37640090 1.12920270 -0.37640090 1 Cr Cr3 1 -0.37640090 1.62359910 -0.87079730 1 Cr Cr4 1 -0.37640090 1.62359910 -0.37640090 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 " Mg2AgPt,agm002696442,0.2246377049133615,202.6424563061728,126.99529897155462,0.001075113215743,"# generated using pymatgen data_Mg2AgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52611119 _cell_length_b 4.52611119 _cell_length_c 4.52611119 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AgPt _chemical_formula_sum 'Mg2 Ag1 Pt1' _cell_volume 65.56327774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.75000000 0.75000000 0.75000000 1 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Ag Ag2 1 0.50000000 0.50000000 0.50000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " Mg2Y,agm002159896,0.4776071624224697,169.18759409010178,133.48475154549115,1.37320953781564,"# generated using pymatgen data_YMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98958720 _cell_length_b 5.98958720 _cell_length_c 5.98958720 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg2 _chemical_formula_sum 'Y2 Mg4' _cell_volume 151.94124404 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 -0.50000000 1.50000000 -0.50000000 1 Mg Mg2 1 -0.12500000 0.87500000 -0.12500000 1 Mg Mg3 1 -0.12500000 0.37500000 -0.12500000 1 Mg Mg4 1 -0.12500000 0.87500000 -0.62500000 1 Mg Mg5 1 -0.62500000 0.87500000 -0.12500000 1 " H2Ti2Zn,agm003394010,0.3542043071113414,526.3892317376577,249.4617327400576,0.4903513840228222,"# generated using pymatgen data_Ti2ZnH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19993921 _cell_length_b 6.19993921 _cell_length_c 6.19993921 _cell_angle_alpha 39.30258881 _cell_angle_beta 27.51303071 _cell_angle_gamma 27.51303071 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnH2 _chemical_formula_sum 'Ti2 Zn1 H2' _cell_volume 50.76581791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35245857 0.35245857 1 Ti Ti1 1 0.00000000 0.64754118 0.64754118 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.24999995 -0.25000005 1 H H4 1 -0.50000000 0.74999995 0.24999995 1 " Nb3MoTc2,agm003439302,0.3364814873089727,273.5715130336602,251.85544781585645,0.3367021744160711,"# generated using pymatgen data_Nb3Tc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16758280 _cell_length_b 3.16758280 _cell_length_c 9.51599207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Tc2Mo _chemical_formula_sum 'Nb3 Tc2 Mo1' _cell_volume 95.47947531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.66799537 1 Nb Nb2 1 0.00000000 0.00000000 0.33200476 1 Tc Tc3 1 0.50000000 0.50000000 0.83506769 1 Tc Tc4 1 0.50000000 0.50000000 0.16493247 1 Mo Mo5 1 0.50000000 0.50000000 0.50000007 1 " BiNb6Si,subst68499,0.7922155372540387,233.74166149763144,207.2165828932557,9.929395140027086,"# generated using pymatgen data_Nb6SiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19970471 _cell_length_b 5.19970471 _cell_length_c 5.19970471 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiBi _chemical_formula_sum 'Nb6 Si1 Bi1' _cell_volume 140.58404720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74048590 1 Nb Nb1 1 0.50000000 0.25951410 0.00000000 1 Nb Nb2 1 0.74048590 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25951410 1 Nb Nb4 1 0.50000000 0.74048590 0.00000000 1 Nb Nb5 1 0.25951410 0.00000000 0.50000000 1 Si Si6 1 0.50000000 0.50000000 0.50000000 1 Bi Bi7 1 0.00000000 0.00000000 0.00000000 1 " Nb4Re6Ru2,subst193668,1.0511012464422216,178.35373525891652,152.2060742378755,12.211658882326377,"# generated using pymatgen data_Nb2Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10350069 _cell_length_b 5.10350068 _cell_length_c 8.45610295 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Re3Ru _chemical_formula_sum 'Nb4 Re6 Ru2' _cell_volume 190.73801055 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43289711 1 Nb Nb1 1 0.66666700 0.33333300 0.93289711 1 Nb Nb2 1 0.66666700 0.33333300 0.56710189 1 Nb Nb3 1 0.33333300 0.66666700 0.06710289 1 Re Re4 1 0.65742486 0.82871243 0.75000000 1 Re Re5 1 0.34257414 0.17128757 0.25000000 1 Re Re6 1 0.82871243 0.17128757 0.25000000 1 Re Re7 1 0.17128757 0.34257414 0.75000000 1 Re Re8 1 0.17128657 0.82871243 0.75000000 1 Re Re9 1 0.82871243 0.65742586 0.25000000 1 Ru Ru10 1 0.00000000 0.00000000 0.50000000 1 Ru Ru11 1 0.00000000 0.00000000 0.00000000 1 " AlTi2Tc,agm001116901,0.2165550078592404,319.89887607604595,282.55012976156945,0.0011127333338428,"# generated using pymatgen data_Ti2AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15162282 _cell_length_b 3.15162282 _cell_length_c 6.09236425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlTc _chemical_formula_sum 'Ti2 Al1 Tc1' _cell_volume 60.51378706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76683581 1 Ti Ti1 1 0.00000000 0.00000000 0.23316393 1 Al Al2 1 0.50000000 0.50000000 0.49999990 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Sc2CoOs,agm002732563,0.2080525234970204,260.4188980021028,225.28606289787544,0.0003480885864781,"# generated using pymatgen data_Sc2CoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42905214 _cell_length_b 4.42905214 _cell_length_c 4.42905214 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CoOs _chemical_formula_sum 'Sc2 Co1 Os1' _cell_volume 61.43521483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " SiZnRu2,agm002188577,0.4105668130042895,250.4187980823813,217.81757837073627,1.074536355283371,"# generated using pymatgen data_ZnSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14872487 _cell_length_b 4.14872487 _cell_length_c 4.14872487 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSiRu2 _chemical_formula_sum 'Zn1 Si1 Ru2' _cell_volume 50.49273623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Si Si1 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 " CoNi2W,agm003176495,0.3269699169228115,276.16226552739937,249.8371567841565,0.2651902842987827,"# generated using pymatgen data_CoNi2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46980294 _cell_length_b 4.46980294 _cell_length_c 4.46980294 _cell_angle_alpha 67.22751733 _cell_angle_beta 46.08929833 _cell_angle_gamma 46.08929833 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoNi2W _chemical_formula_sum 'Co1 Ni2 W1' _cell_volume 45.58360341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 0.49999995 1 Ni Ni1 1 0.50000000 0.24999995 -0.25000005 1 Ni Ni2 1 -0.50000000 0.74999995 0.24999995 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " TiCu4Pd,agm001186172,0.2821834885163162,227.27817493566616,198.5122697290296,0.0508167044926585,"# generated using pymatgen data_TiCu4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73348851 _cell_length_b 4.73348851 _cell_length_c 4.73348851 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCu4Pd _chemical_formula_sum 'Ti1 Cu4 Pd1' _cell_volume 74.99442593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.87551950 1.62517330 -0.37482690 1 Cu Cu2 1 -0.37482690 1.12448070 -0.37482690 1 Cu Cu3 1 -0.37482690 1.62517330 -0.87551950 1 Cu Cu4 1 -0.37482690 1.62517330 -0.37482690 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " Ti2NbRh,agm001116452,0.5909318773570118,230.76102857864103,196.25627887981457,4.407450178788992,"# generated using pymatgen data_Ti2NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09765627 _cell_length_b 3.09765627 _cell_length_c 6.47802943 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbRh _chemical_formula_sum 'Ti2 Nb1 Rh1' _cell_volume 62.15976515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76137673 1 Ti Ti1 1 0.00000000 0.00000000 0.23862327 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Nb6V2Zr4,subst715230,0.8973719403330493,185.46526206459555,154.37437575681832,9.498472860082325,"# generated using pymatgen data_Zr2Nb3V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46725820 _cell_length_b 5.46725820 _cell_length_c 8.63356253 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3V _chemical_formula_sum 'Zr4 Nb6 V2' _cell_volume 223.49089763 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43760625 1 Zr Zr1 1 0.66666700 0.33333300 0.93760625 1 Zr Zr2 1 0.66666600 0.33333300 0.56239375 1 Zr Zr3 1 0.33333300 0.66666700 0.06239375 1 Nb Nb4 1 0.16824221 0.33648543 0.75000000 1 Nb Nb5 1 0.16824221 0.83175679 0.75000000 1 Nb Nb6 1 0.33648543 0.16824321 0.25000000 1 Nb Nb7 1 0.83175779 0.66351557 0.25000000 1 Nb Nb8 1 0.66351357 0.83175679 0.75000000 1 Nb Nb9 1 0.83175679 0.16824321 0.25000000 1 V V10 1 0.00000100 0.00000000 0.00000000 1 V V11 1 0.00000100 0.00000000 0.50000000 1 " ScRh2Sb,agm003186694,0.5307306678868927,175.22845809045322,154.4156725830013,2.40831657029904,"# generated using pymatgen data_ScSbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73241163 _cell_length_b 4.73241163 _cell_length_c 4.73241163 _cell_angle_alpha 77.28443451 _cell_angle_beta 52.40647600 _cell_angle_gamma 52.40647600 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSbRh2 _chemical_formula_sum 'Sc1 Sb1 Rh2' _cell_volume 64.56020834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 0.00000000 0.50000006 0.50000006 1 Rh Rh2 1 -0.50000000 0.75000006 0.25000006 1 Rh Rh3 1 0.50000000 0.25000006 -0.24999994 1 " Ti2ZnNb,agm001228516,0.6329946680789248,237.10259679987712,210.6509931010836,5.803198580565247,"# generated using pymatgen data_Ti2NbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02711423 _cell_length_b 4.02711423 _cell_length_c 3.90119845 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbZn _chemical_formula_sum 'Ti2 Nb1 Zn1' _cell_volume 63.26826712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Zn Zn3 1 0.00000000 0.00000000 0.50000010 1 " LiP2CoTc,agm005022315,0.3842885586057162,346.27215124013026,261.3749755686785,0.8797186881482295,"# generated using pymatgen data_LiCoTcP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33690614 _cell_length_b 5.33690614 _cell_length_c 5.33690614 _cell_angle_alpha 61.51235765 _cell_angle_beta 42.39751357 _cell_angle_gamma 42.39751357 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoTcP2 _chemical_formula_sum 'Li1 Co1 Tc1 P2' _cell_volume 68.32296064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.25000008 0.75000008 1 Tc Tc2 1 0.50000000 0.75000008 0.25000008 1 P P3 1 0.00000000 0.62256886 0.62256886 1 P P4 1 0.00000000 0.37743123 0.37743123 1 " Cr2Re6Ta4,subst485199,1.323977850611214,185.5472985128748,143.6366900546058,15.985065410661054,"# generated using pymatgen data_Ta2CrRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14795432 _cell_length_b 5.14795432 _cell_length_c 8.08027312 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrRe3 _chemical_formula_sum 'Ta4 Cr2 Re6' _cell_volume 185.44966015 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.43852125 1 Ta Ta1 1 0.66666700 0.33333300 0.56147875 1 Ta Ta2 1 0.66666700 0.33333300 0.93852125 1 Ta Ta3 1 0.33333300 0.66666700 0.06147875 1 Cr Cr4 1 1.00000000 1.00000000 0.50000000 1 Cr Cr5 1 1.00000000 1.00000000 1.00000000 1 Re Re6 1 0.83081823 0.16918177 0.25000000 1 Re Re7 1 0.83081823 0.66163646 0.25000000 1 Re Re8 1 0.33836354 0.16918177 0.25000000 1 Re Re9 1 0.16918177 0.83081823 0.75000000 1 Re Re10 1 0.16918177 0.33836354 0.75000000 1 Re Re11 1 0.66163646 0.83081823 0.75000000 1 " Rh3In,agm002180567,0.3304657949666932,215.5245936623982,197.05419472030545,0.2281834085288348,"# generated using pymatgen data_InRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74146072 _cell_length_b 4.74146072 _cell_length_c 4.74146072 _cell_angle_alpha 71.81759503 _cell_angle_beta 49.00284238 _cell_angle_gamma 49.00284238 _symmetry_Int_Tables_number 1 _chemical_formula_structural InRh3 _chemical_formula_sum 'In1 Rh3' _cell_volume 59.39593453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 0.74999995 0.24999995 1 Rh Rh2 1 0.50000000 0.24999995 -0.25000005 1 Rh Rh3 1 0.00000000 0.49999985 0.49999985 1 " CTi2Sn,agm003614516,0.299569855996122,421.6448957300653,310.31743277978694,0.1493568415016091,"# generated using pymatgen data_Ti2SnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12139183 _cell_length_b 7.12139134 _cell_length_c 7.12139183 _cell_angle_alpha 25.54332956 _cell_angle_beta 25.54330545 _cell_angle_gamma 25.54332956 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnC _chemical_formula_sum 'Ti2 Sn1 C1' _cell_volume 59.11508245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28078856 0.28078966 0.28078856 1 Ti Ti1 1 0.71921028 0.71921309 0.71921028 1 Sn Sn2 1 0.49999942 0.50000137 0.49999942 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " Tc3Ir,agm003189671,0.5760730753419888,267.5798159174022,253.5644636120436,5.235071335616607,"# generated using pymatgen data_Tc3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11075709 _cell_length_b 5.11075709 _cell_length_c 5.11075709 _cell_angle_alpha 55.31036764 _cell_angle_beta 64.69977522 _cell_angle_gamma 30.88150153 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Ir _chemical_formula_sum 'Tc3 Ir1' _cell_volume 55.74444537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25016612 0.66752047 0.58264565 1 Tc Tc1 1 -0.00000006 0.99844723 0.00155271 1 Tc Tc2 1 0.74983366 0.66752041 0.08231325 1 Ir Ir3 1 0.49999987 0.99986514 0.50013473 1 " Be4NbIr,agm001171186,0.7169456486986227,412.2399102773157,272.11516224398656,10.46941174621018,"# generated using pymatgen data_Be4NbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43082091 _cell_length_b 4.43082091 _cell_length_c 4.43082091 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbIr _chemical_formula_sum 'Be4 Nb1 Ir1' _cell_volume 61.50884792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12687160 0.61938520 0.12687160 1 Be Be1 1 0.12687160 0.12687160 0.61938520 1 Be Be2 1 0.12687160 0.12687160 0.12687160 1 Be Be3 1 0.61938520 0.12687160 0.12687160 1 Nb Nb4 1 0.50000000 0.50000000 0.50000000 1 Ir Ir5 1 0.75000000 0.75000000 0.75000000 1 " IrNb3Rh2,subst744342,1.2600452545087513,165.43689898246072,129.20806697904288,13.490710292925808,"# generated using pymatgen data_Nb3IrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82193814 _cell_length_b 4.83416340 _cell_length_c 7.01263997 _cell_angle_alpha 75.84997197 _cell_angle_beta 89.99999810 _cell_angle_gamma 89.99999527 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3IrRh2 _chemical_formula_sum 'Nb3 Ir1 Rh2' _cell_volume 92.76184116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000110 0.25255083 0.33541549 1 Nb Nb1 1 0.99999900 1.00000000 -0.00000000 1 Nb Nb2 1 0.00000090 0.74744917 0.66458452 1 Ir Ir3 1 0.50000000 0.50000000 1.00000000 1 Rh Rh4 1 0.49999953 0.74260946 0.33398473 1 Rh Rh5 1 0.49999947 0.25739054 0.66601527 1 " ZnRu2Ta,agm003186706,0.3451452992494573,218.5843735095073,193.6688966021985,0.3145587156635497,"# generated using pymatgen data_TaZnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11124554 _cell_length_b 3.11124554 _cell_length_c 5.91702588 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnRu2 _chemical_formula_sum 'Ta1 Zn1 Ru2' _cell_volume 57.27591578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ru Ru2 1 0.00000000 0.00000000 0.74313586 1 Ru Ru3 1 0.00000000 0.00000000 0.25686409 1 " Cu3Ga,agm002146088,0.2417954781465034,208.3887982058093,190.6893072560148,0.0060383447643764,"# generated using pymatgen data_GaCu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65693942 _cell_length_b 3.65693942 _cell_length_c 3.65693942 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCu3 _chemical_formula_sum 'Ga1 Cu3' _cell_volume 48.90500409 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49974570 0.49974570 0.00050610 1 Cu Cu1 1 -0.00025720 -0.00025720 0.00051670 1 Cu Cu2 1 0.49974280 -0.00025720 0.50051440 1 Cu Cu3 1 -0.00025720 0.49974280 0.50051440 1 " AlScNiPt,agm001299129,0.4660192937436331,168.84449118695463,113.91255212320014,1.0538672064526782,"# generated using pymatgen data_ScAlNiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35860287 _cell_length_b 4.35860287 _cell_length_c 4.35860287 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlNiPt _chemical_formula_sum 'Sc1 Al1 Ni1 Pt1' _cell_volume 58.55000070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " Tc2SnHf,agm001227486,0.4470653475319967,196.50280125145727,173.3784883495939,1.3210887577552053,"# generated using pymatgen data_HfTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47934378 _cell_length_b 4.47934378 _cell_length_c 3.32268315 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2Sn _chemical_formula_sum 'Hf1 Tc2 Sn1' _cell_volume 66.66804476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 0.50000000 1 " VCr2Mo,agm001100247,0.2416321002197561,359.80487248963504,332.89584407154166,0.0104256472832696,"# generated using pymatgen data_VCr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14969027 _cell_length_b 4.14969027 _cell_length_c 4.14969027 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr2Mo _chemical_formula_sum 'V1 Cr2 Mo1' _cell_volume 50.52799299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Cr Cr2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " Sc2FeAg,agm003191030,0.2273102348379989,235.01153683649383,183.53334026838576,0.0019554252419506,"# generated using pymatgen data_Sc2FeAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09668628 _cell_length_b 3.09668628 _cell_length_c 7.03784202 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2FeAg _chemical_formula_sum 'Sc2 Fe1 Ag1' _cell_volume 67.48914634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.21118423 1 Sc Sc1 1 0.00000000 0.00000000 0.78881573 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 " MgTiIn2,agm001214871,0.1535979814482611,247.4074519361492,220.83868986680844,2.7840046314267713e-10,"# generated using pymatgen data_MgTiIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33741686 _cell_length_b 4.33741686 _cell_length_c 4.16581564 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiIn2 _chemical_formula_sum 'Mg1 Ti1 In2' _cell_volume 78.37226052 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.50000000 1 In In2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.50000000 0.00000000 1 " AlCr4W,agm003204346,0.3645611516293824,370.659110592271,335.2259870407232,0.8025685393625647,"# generated using pymatgen data_AlCr4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73214519 _cell_length_b 4.73214519 _cell_length_c 4.73214519 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr4W _chemical_formula_sum 'Al1 Cr4 W1' _cell_volume 74.93059573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37463060 1.12389180 -0.37463060 1 Cr Cr2 1 -0.37463060 1.62536940 -0.37463060 1 Cr Cr3 1 -0.37463060 1.62536940 -0.87610820 1 Cr Cr4 1 -0.87610820 1.62536940 -0.37463060 1 W W5 1 -0.75000000 2.25000000 -0.75000000 1 " Be4RuTa,agm003202141,0.4391731098046554,476.0074592970841,348.5397202638875,2.4417859707984304,"# generated using pymatgen data_TaBe4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41315116 _cell_length_b 4.41315116 _cell_length_c 4.41315116 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe4Ru _chemical_formula_sum 'Ta1 Be4 Ru1' _cell_volume 60.77590175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.37434060 1.62565940 -0.37434060 1 Be Be2 1 -0.37434060 1.62565940 -0.87697820 1 Be Be3 1 -0.37434060 1.12302180 -0.37434060 1 Be Be4 1 -0.87697820 1.62565940 -0.37434060 1 Ru Ru5 1 -0.75000000 2.25000000 -0.75000000 1 " LiTiGaRh,agm001292710,0.5496459957875163,267.9924135599416,219.09792582101397,3.8770923071823806,"# generated using pymatgen data_LiTiGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25765081 _cell_length_b 4.25765081 _cell_length_c 4.25765081 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiGaRh _chemical_formula_sum 'Li1 Ti1 Ga1 Rh1' _cell_volume 54.57517314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Al3Sc,agm002134036,0.3663529341396132,327.3024658971862,280.56776987666206,0.6945598653625921,"# generated using pymatgen data_ScAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85168337 _cell_length_b 5.85168133 _cell_length_c 4.60044718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl3 _chemical_formula_sum 'Sc2 Al6' _cell_volume 136.42441995 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000006 1 Sc Sc1 1 0.66666672 0.33333345 0.75000032 1 Al Al2 1 0.68532782 0.84266424 0.75000032 1 Al Al3 1 0.15733622 0.31467244 0.75000032 1 Al Al4 1 0.15733642 0.84266424 0.75000032 1 Al Al5 1 0.31467241 0.15733622 0.25000006 1 Al Al6 1 0.84266401 0.68532802 0.25000006 1 Al Al7 1 0.84266391 0.15733622 0.25000006 1 " Nb6Rh2Zr4,subst484117,0.5859083080933217,207.5197481750808,183.5952095397722,4.009751439728087,"# generated using pymatgen data_Zr2Nb3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46170731 _cell_length_b 5.46170731 _cell_length_c 8.70404891 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Rh _chemical_formula_sum 'Zr4 Nb6 Rh2' _cell_volume 224.85823644 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44224946 1 Zr Zr1 1 0.66666700 0.33333300 0.55775054 1 Zr Zr2 1 0.66666700 0.33333300 0.94224946 1 Zr Zr3 1 0.33333300 0.66666700 0.05775154 1 Nb Nb4 1 0.83099106 0.16900994 0.25000000 1 Nb Nb5 1 0.83099006 0.66198211 0.25000000 1 Nb Nb6 1 0.33801789 0.16900894 0.25000000 1 Nb Nb7 1 0.16900994 0.83099006 0.75000000 1 Nb Nb8 1 0.16900894 0.33801789 0.75000000 1 Nb Nb9 1 0.66198211 0.83099006 0.75000000 1 Rh Rh10 1 1.00000000 0.00000000 0.50000200 1 Rh Rh11 1 1.00000000 0.00000000 0.99999800 1 " TiZr,agm003157370,1.4630042902156872,169.82688985573063,145.5081527931997,18.04109629607025,"# generated using pymatgen data_ZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05422458 _cell_length_b 3.05422458 _cell_length_c 4.17714689 _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 38.96562824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " HTi2VSn,agm001619067,0.318183716855168,331.33445046528453,267.21422396635234,0.225162450987092,"# generated using pymatgen data_Ti2VSnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25042383 _cell_length_b 4.25042383 _cell_length_c 3.68481994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VSnH _chemical_formula_sum 'Ti2 V1 Sn1 H1' _cell_volume 66.57033566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.00000000 0.00000000 0.50000023 1 Sn Sn3 1 0.50000000 0.50000000 0.50000023 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Al3Rh2,agm002134002,0.3774817856983518,252.56121576256928,199.4791303605619,0.6003922736679882,"# generated using pymatgen data_Al3Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40148051 _cell_length_b 7.40148051 _cell_length_c 7.40148051 _cell_angle_alpha 34.57357175 _cell_angle_beta 24.25877890 _cell_angle_gamma 24.25877890 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Rh2 _chemical_formula_sum 'Al3 Rh2' _cell_volume 68.37174709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19439667 0.19439667 1 Al Al2 1 0.00000000 0.80560326 0.80560326 1 Rh Rh3 1 0.00000000 0.39514351 0.39514351 1 Rh Rh4 1 0.00000000 0.60485640 0.60485640 1 " Ti2GaPd,agm001115713,0.3603234003572634,255.1703388756489,220.17410574964163,0.486980037693285,"# generated using pymatgen data_Ti2GaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80602406 _cell_length_b 2.80602406 _cell_length_c 7.62831952 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaPd _chemical_formula_sum 'Ti2 Ga1 Pd1' _cell_volume 60.06364123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74968952 1 Ti Ti1 1 0.00000000 0.00000000 0.25031051 1 Ga Ga2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000004 1 " ScZr2,agm002314335,0.721474009734798,175.11631281412696,155.8377799654909,6.043327157234755,"# generated using pymatgen data_Zr2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95396493 _cell_length_b 4.95396320 _cell_length_c 3.12200852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Sc _chemical_formula_sum 'Zr2 Sc1' _cell_volume 66.35449815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 1 Zr Zr1 1 0.66666672 0.33333345 0.50000016 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 " CoNbZr2,subst1339891,1.3760606823267472,134.08747425518465,95.24386415247834,11.184705531236837,"# generated using pymatgen data_Zr2NbCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21307313 _cell_length_b 3.21307313 _cell_length_c 6.78863353 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbCo _chemical_formula_sum 'Zr2 Nb1 Co1' _cell_volume 70.08475901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Co Co1 1 0.50000000 0.50000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.77376574 1 Zr Zr3 1 0.00000000 0.00000000 0.22623426 1 " Be4CuRh,agm003199427,0.4626264253865394,529.4997495481841,361.0933040967933,3.232715003167688,"# generated using pymatgen data_Be4CuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25713406 _cell_length_b 4.25713406 _cell_length_c 4.25713406 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4CuRh _chemical_formula_sum 'Be4 Cu1 Rh1' _cell_volume 54.55530426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37514080 1.12542240 -0.37514080 1 Be Be1 1 -0.37514080 1.62485920 -0.37514080 1 Be Be2 1 -0.37514080 1.62485920 -0.87457760 1 Be Be3 1 -0.87457760 1.62485920 -0.37514080 1 Cu Cu4 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " AlScCuRu,agm001309234,0.2818484269308823,272.66122315423166,221.6956421495676,0.0560180534867897,"# generated using pymatgen data_ScAlCuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34406130 _cell_length_b 4.34406130 _cell_length_c 4.34406130 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlCuRu _chemical_formula_sum 'Sc1 Al1 Cu1 Ru1' _cell_volume 57.96593407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.50000000 1.50000000 -0.50000000 1 Cu Cu2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " HfMoNbV,subst1672593,1.1475978905780555,196.5313935987684,170.0597031604771,15.515296811427358,"# generated using pymatgen data_HfNbVMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54587270 _cell_length_b 4.54587270 _cell_length_c 4.54587270 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbVMo _chemical_formula_sum 'Hf1 Nb1 V1 Mo1' _cell_volume 66.42580268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Hf Hf1 1 0.50000000 0.50000000 0.50000000 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.25000000 0.25000000 0.25000000 1 " Hf4Ru2Ti6,subst484453,0.695832410271852,215.00810075804787,175.03573459269714,6.22888491545959,"# generated using pymatgen data_Hf2Ti3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50823657 _cell_length_b 5.50823656 _cell_length_c 7.96852536 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ti3Ru _chemical_formula_sum 'Hf4 Ti6 Ru2' _cell_volume 209.37930713 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333400 0.66666700 0.43503353 1 Hf Hf1 1 0.66666700 0.33333300 0.56496647 1 Hf Hf2 1 0.66666700 0.33333300 0.93503353 1 Hf Hf3 1 0.33333300 0.66666700 0.06496647 1 Ti Ti4 1 0.83091053 0.16908847 0.25000000 1 Ti Ti5 1 0.83091153 0.66182306 0.25000000 1 Ti Ti6 1 0.33817694 0.16908847 0.25000000 1 Ti Ti7 1 0.16908847 0.83091153 0.75000000 1 Ti Ti8 1 0.16908847 0.33817694 0.75000000 1 Ti Ti9 1 0.66182306 0.83091153 0.75000000 1 Ru Ru10 1 1.00000000 0.00000000 0.50000000 1 Ru Ru11 1 1.00000000 1.00000000 0.00000000 1 " Ti2TaRe,agm001116216,0.8502463254007929,218.69472407914225,160.26241249954822,8.939434962423281,"# generated using pymatgen data_TaTi2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08226038 _cell_length_b 3.08226038 _cell_length_c 6.68664335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Re _chemical_formula_sum 'Ta1 Ti2 Re1' _cell_volume 63.52531226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ti Ti1 1 0.00000000 0.00000000 0.77596534 1 Ti Ti2 1 0.00000000 0.00000000 0.22403471 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " N2TiLu,agm002290942,0.4152548646940104,521.8455800173418,412.7696866263878,2.167823366506791,"# generated using pymatgen data_LuTiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45995486 _cell_length_b 5.45995568 _cell_length_c 5.45995486 _cell_angle_alpha 33.27851986 _cell_angle_beta 33.27852703 _cell_angle_gamma 33.27851986 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTiN2 _chemical_formula_sum 'Lu1 Ti1 N2' _cell_volume 43.63115536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000054 0.49999903 0.50000054 1 N N2 1 0.75777608 0.75777379 0.75777608 1 N N3 1 0.24222500 0.24222427 0.24222500 1 " Li2PNi,agm002156682,0.4416161399322222,258.1409929147276,149.78383008556847,1.0792905280881824,"# generated using pymatgen data_Li2NiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79938599 _cell_length_b 3.79938466 _cell_length_c 8.04997946 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2NiP _chemical_formula_sum 'Li4 Ni2 P2' _cell_volume 100.63569168 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.08169796 1 Li Li1 1 0.66666672 0.33333345 0.41830204 1 Li Li2 1 0.33333351 0.66666701 0.58169791 1 Li Li3 1 0.33333351 0.66666701 0.91830204 1 Ni Ni4 1 0.00000000 0.00000000 0.74999995 1 Ni Ni5 1 0.00000000 0.00000000 0.25000000 1 P P6 1 0.66666672 0.33333345 0.74999995 1 P P7 1 0.33333351 0.66666701 0.25000000 1 " Nb2RuRe,agm001216875,0.9010475746135546,200.90073929059025,182.14933710477945,11.237951934064816,"# generated using pymatgen data_Nb2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46242969 _cell_length_b 4.46242969 _cell_length_c 3.15678523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReRu _chemical_formula_sum 'Nb2 Re1 Ru1' _cell_volume 62.86194422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000014 1 Ru Ru3 1 0.00000000 0.00000000 0.50000014 1 " Sc2ZnOs,agm002733385,0.2978311143076334,245.153811541246,186.30508914948345,0.0846135781764202,"# generated using pymatgen data_Sc2ZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56017847 _cell_length_b 4.56017847 _cell_length_c 4.56017847 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnOs _chemical_formula_sum 'Sc2 Zn1 Os1' _cell_volume 67.05490021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " MgScRhPd,agm001388377,0.1534104604486835,245.3500933463058,195.5503676529208,2.220696081502182e-10,"# generated using pymatgen data_MgScPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47381400 _cell_length_b 4.47381400 _cell_length_c 4.47381400 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScPdRh _chemical_formula_sum 'Mg1 Sc1 Pd1 Rh1' _cell_volume 63.31677320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Sc Sc1 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 " P2KFe2,agm002177817,0.2273454124503311,377.8351315920313,291.6154243264193,0.0031162808459555,"# generated using pymatgen data_K(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71057510 _cell_length_b 6.71057510 _cell_length_c 6.71057510 _cell_angle_alpha 46.49547040 _cell_angle_beta 32.41303944 _cell_angle_gamma 32.41303944 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(FeP)2 _chemical_formula_sum 'K1 Fe2 P2' _cell_volume 86.51357646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.50000000 0.24999994 0.74999994 1 Fe Fe2 1 0.50000000 0.74999994 0.24999994 1 P P3 1 0.00000000 0.66246398 0.66246398 1 P P4 1 0.00000000 0.33753593 0.33753593 1 " V2MoRu,agm001121656,0.3777705478676744,304.0634043761792,280.6561656170568,0.8475245275484022,"# generated using pymatgen data_V2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00170162 _cell_length_b 3.00170162 _cell_length_c 6.02435512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoRu _chemical_formula_sum 'V2 Mo1 Ru1' _cell_volume 54.28072057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75255892 1 V V1 1 0.00000000 0.00000000 0.24744108 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Ti2NbPd,agm002744561,0.5006604070157503,252.1378358788497,231.54398277531303,2.887758537752212,"# generated using pymatgen data_Ti2NbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45201399 _cell_length_b 4.45201399 _cell_length_c 4.45201399 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbPd _chemical_formula_sum 'Ti2 Nb1 Pd1' _cell_volume 62.39568596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 " NbTcWRe,agm001391125,0.7014700716135663,232.7276231614512,217.7999237124569,7.869984523531324,"# generated using pymatgen data_NbReTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43294479 _cell_length_b 4.43294479 _cell_length_c 4.43294479 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbReTcW _chemical_formula_sum 'Nb1 Re1 Tc1 W1' _cell_volume 61.59734141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Re Re1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.25000000 0.25000000 0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " AlHf3,agm002134849,0.3937847430686771,174.3466825146464,154.361938836086,0.6007655034461123,"# generated using pymatgen data_Hf3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28371279 _cell_length_b 4.28371279 _cell_length_c 4.28371279 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Al _chemical_formula_sum 'Hf3 Al1' _cell_volume 78.60696591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.50000000 0.50000000 1 Hf Hf1 1 0.50000000 0.50000000 0.00000000 1 Hf Hf2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " AlHfOs2,agm001154871,0.4336345544931232,204.04291099783617,174.8033405180217,1.1482244961383918,"# generated using pymatgen data_HfAlOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15074385 _cell_length_b 3.15074385 _cell_length_c 6.11436818 _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 60.69847526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.76557857 1 Os Os3 1 0.00000000 0.00000000 0.23442153 1 " PZr,agm003264402,0.2051263500129383,334.45420489788904,273.1319033812184,0.0002946620581482,"# generated using pymatgen data_ZrP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66045316 _cell_length_b 3.66045188 _cell_length_c 12.49679075 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrP _chemical_formula_sum 'Zr4 P4' _cell_volume 145.01022797 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11543614 1 Zr Zr1 1 0.66666672 0.33333345 0.61543620 1 Zr Zr2 1 0.66666672 0.33333345 0.88456395 1 Zr Zr3 1 0.33333351 0.66666701 0.38456389 1 P P4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 0.00000000 0.00000000 0.50000006 1 P P6 1 0.33333351 0.66666701 0.75000007 1 P P7 1 0.66666672 0.33333345 0.25000001 1 " GaNbRh2,agm002337760,0.3357389251910944,212.9674791774798,188.60361428209404,0.247897197389851,"# generated using pymatgen data_NbGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62109034 _cell_length_b 4.62109034 _cell_length_c 4.62109034 _cell_angle_alpha 74.98267695 _cell_angle_beta 50.98266148 _cell_angle_gamma 50.98266148 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaRh2 _chemical_formula_sum 'Nb1 Ga1 Rh2' _cell_volume 58.01008534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.50000011 0.50000011 1 Rh Rh2 1 0.50000000 0.25000005 -0.24999995 1 Rh Rh3 1 -0.50000000 0.75000005 0.25000005 1 " VRh2Os,agm001230394,0.4857812872175482,249.9168621558269,230.7995305340364,2.544796977369209,"# generated using pymatgen data_VOsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75104089 _cell_length_b 3.75104089 _cell_length_c 3.80081720 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOsRh2 _chemical_formula_sum 'V1 Os1 Rh2' _cell_volume 53.47866781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Os Os1 1 0.50000000 0.50000000 0.49999990 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " V8,subst100296,1.0875436438236092,233.93193559814117,185.8977398901068,15.782427350211092,"# generated using pymatgen data_V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73031977 _cell_length_b 4.73031977 _cell_length_c 4.73031977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V _chemical_formula_sum V8 _cell_volume 105.84528092 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.50000000 0.50000000 0.50000000 1 V V2 1 0.25000000 0.00000000 0.50000000 1 V V3 1 0.75000000 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.25000000 1 V V5 1 0.00000000 0.50000000 0.75000000 1 V V6 1 0.50000000 0.75000000 0.00000000 1 V V7 1 0.50000000 0.25000000 0.00000000 1 " TiVGa2,agm001229247,0.2928322386382095,283.4316707977725,244.51595670950385,0.0933969561089722,"# generated using pymatgen data_TiVGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79866049 _cell_length_b 3.79866049 _cell_length_c 3.95424982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVGa2 _chemical_formula_sum 'Ti1 V1 Ga2' _cell_volume 57.05911919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 1 V V1 1 0.00000000 0.00000000 0.49999981 1 Ga Ga2 1 0.00000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.00000000 0.00000000 1 " Zn4HfRe,agm001187793,0.2268560779596433,210.8562644756371,187.0317512040976,0.0019168109295307,"# generated using pymatgen data_HfZn4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92769154 _cell_length_b 4.92769154 _cell_length_c 4.92769154 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZn4Re _chemical_formula_sum 'Hf1 Zn4 Re1' _cell_volume 84.60880209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.87759800 1.62586600 -0.37413400 1 Zn Zn2 1 -0.37413400 1.12240200 -0.37413400 1 Zn Zn3 1 -0.37413400 1.62586600 -0.87759800 1 Zn Zn4 1 -0.37413400 1.62586600 -0.37413400 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " BZrRuRh2,agm001630391,0.3111161106417172,252.9419082348132,186.23145374358975,0.1284294323005154,"# generated using pymatgen data_ZrBRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07175456 _cell_length_b 4.07175456 _cell_length_c 4.11609189 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBRuRh2 _chemical_formula_sum 'Zr1 B1 Ru1 Rh2' _cell_volume 68.24144976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.49999980 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " CrIr2Ru,subst527654,0.8749721246458647,219.7262587828464,196.9075367309045,11.511745809953709,"# generated using pymatgen data_CrIr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58940730 _cell_length_b 4.58940733 _cell_length_c 2.66744688 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.33259461 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrIr2Ru _chemical_formula_sum 'Cr1 Ru1 Ir2' _cell_volume 53.01549222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 0.50000000 0.50000000 0.00000000 1 Cr Cr3 1 0.00000000 0.50000000 0.50000000 1 " BeSiCa,agm002201343,0.2229016226521413,426.5016174771696,326.7683817957818,0.0023677587763079,"# generated using pymatgen data_CaBeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92945457 _cell_length_b 3.92945320 _cell_length_c 8.26306141 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBeSi _chemical_formula_sum 'Ca2 Be2 Si2' _cell_volume 110.49330261 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.49999995 1 Be Be2 1 0.66666672 0.33333345 0.74999995 1 Be Be3 1 0.33333351 0.66666701 0.25000000 1 Si Si4 1 0.66666672 0.33333345 0.25000000 1 Si Si5 1 0.33333351 0.66666701 0.74999995 1 " RuRe3,agm003262909,0.6598630145984937,217.29425490904228,199.5902868225459,6.162403283614957,"# generated using pymatgen data_Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48145936 _cell_length_b 5.48145744 _cell_length_c 4.37747152 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Ru _chemical_formula_sum 'Re6 Ru2' _cell_volume 113.90588299 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16498629 0.32997258 0.25000000 1 Re Re1 1 0.67002782 0.83501423 0.25000000 1 Re Re2 1 0.16498642 0.83501423 0.25000000 1 Re Re3 1 0.83501394 0.67002789 0.75000000 1 Re Re4 1 0.32997242 0.16498623 0.75000000 1 Re Re5 1 0.83501382 0.16498623 0.75000000 1 Ru Ru6 1 0.33333351 0.66666701 0.75000000 1 Ru Ru7 1 0.66666672 0.33333345 0.25000000 1 " CuRh3,agm002146754,0.2781857819789563,253.77968034029777,238.03826506982824,0.0517451385095549,"# generated using pymatgen data_CuRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59302672 _cell_length_b 4.59302672 _cell_length_c 4.59302672 _cell_angle_alpha 70.07370325 _cell_angle_beta 47.90162796 _cell_angle_gamma 47.90162796 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRh3 _chemical_formula_sum 'Cu1 Rh3' _cell_volume 52.29686008 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 0.74999990 0.24999990 1 Rh Rh2 1 0.50000000 0.24999990 -0.25000010 1 Rh Rh3 1 0.00000000 0.49999985 0.49999985 1 " Zn2GeHf,agm001231853,0.482243587711625,177.59720798650235,150.67433182174932,1.613554927713389,"# generated using pymatgen data_HfZn2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88974035 _cell_length_b 3.88974035 _cell_length_c 4.16906261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZn2Ge _chemical_formula_sum 'Hf1 Zn2 Ge1' _cell_volume 63.07825088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Zn Zn1 1 0.00000000 0.50000000 0.00000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Ge Ge3 1 0.50000000 0.50000000 0.49999991 1 " BeYRh,agm003160094,0.509084674165378,261.477385785422,154.20544991453377,2.0638347919222864,"# generated using pymatgen data_YBeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87762960 _cell_length_b 3.87762825 _cell_length_c 3.94625589 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBeRh _chemical_formula_sum 'Y1 Be1 Rh1' _cell_volume 51.38641470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000010 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.66666672 0.33333345 0.00000000 1 " MnNb2Re,agm001149832,0.2051534968937816,294.919739270264,274.49718575017147,0.0002970322511468,"# generated using pymatgen data_MnNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10757199 _cell_length_b 3.10757199 _cell_length_c 6.20708604 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb2Re _chemical_formula_sum 'Mn1 Nb2 Re1' _cell_volume 59.94185268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.75750546 1 Nb Nb2 1 0.00000000 0.00000000 0.24249454 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 " SiGeRu2,agm002737819,0.1732053705200398,276.17205200698385,224.51678115300672,6.181106307468086e-07,"# generated using pymatgen data_SiGeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18406849 _cell_length_b 4.18406849 _cell_length_c 4.18406849 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiGeRu2 _chemical_formula_sum 'Si1 Ge1 Ru2' _cell_volume 51.79422726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 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 " AlCu2,agm001851478,0.2047065234436938,299.5767410387434,229.48735654297505,0.0002347553806423,"# generated using pymatgen data_AlCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64778031 _cell_length_b 4.64778031 _cell_length_c 4.64778031 _cell_angle_alpha 53.22755260 _cell_angle_beta 36.93485679 _cell_angle_gamma 36.93485679 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCu2 _chemical_formula_sum 'Al1 Cu2' _cell_volume 36.02737747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.66715986 0.66715986 1 Cu Cu2 1 0.00000000 0.33283986 0.33283986 1 " Tc2RuPt,agm003184193,0.3986934169933087,272.1255311722271,254.1884059380097,1.06246996227013,"# generated using pymatgen data_Tc2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70447390 _cell_length_b 4.33766512 _cell_length_c 4.76042847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2RuPt _chemical_formula_sum 'Tc2 Ru1 Pt1' _cell_volume 55.84507236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.03747137 1 Tc Tc1 1 0.00000000 0.50000006 0.71808460 1 Ru Ru2 1 0.50000000 0.50000006 0.20437835 1 Pt Pt3 1 0.50000000 0.00000000 0.54006533 1 " Tc2RuRh,agm004377652,0.9263339048964532,222.74632371087543,211.78228272293487,13.685261809056604,"# generated using pymatgen data_Tc2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68136896 _cell_length_b 2.68136896 _cell_length_c 7.62722104 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2RuRh _chemical_formula_sum 'Tc2 Ru1 Rh1' _cell_volume 54.83773246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74749180 1 Tc Tc1 1 0.00000000 0.00000000 0.25250824 1 Ru Ru2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Sc2ZnRh,agm002184114,0.3424139187216539,218.23029572175693,170.01648132484272,0.2603774122408737,"# generated using pymatgen data_Sc2ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58340823 _cell_length_b 4.58340823 _cell_length_c 4.58340823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnRh _chemical_formula_sum 'Sc2 Zn1 Rh1' _cell_volume 68.08487172 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " LiAl2Zn,agm003191206,0.3766259170953814,312.13333384974857,259.8854913915965,0.7706840105207249,"# generated using pymatgen data_LiAl2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94472663 _cell_length_b 3.94472663 _cell_length_c 3.91413922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Zn _chemical_formula_sum 'Li1 Al2 Zn1' _cell_volume 60.90740438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 0.50000020 1 " LiNiCuIn,agm001340653,0.2336336293977904,235.7610030547333,159.60052593606713,0.0028221838430362,"# generated using pymatgen data_LiInCuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20808480 _cell_length_b 4.20808480 _cell_length_c 4.20808480 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInCuNi _chemical_formula_sum 'Li1 In1 Cu1 Ni1' _cell_volume 52.69124372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 -0.50000000 1.50000000 -0.50000000 1 " Nb2Os,agm003295643,0.3408048662673791,259.4239968169843,238.6809570026493,0.3522108830235035,"# generated using pymatgen data_Nb2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50738964 _cell_length_b 4.50738807 _cell_length_c 5.50633536 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Os _chemical_formula_sum 'Nb4 Os2' _cell_volume 96.88204387 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33231927 1 Nb Nb1 1 0.33333351 0.66666701 0.66768105 1 Nb Nb2 1 0.00000000 0.00000000 0.50000016 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.66666672 0.33333345 0.83468465 1 Os Os5 1 0.33333351 0.66666701 0.16531568 1 " RhTaOs2,agm003192863,0.5750695786287181,197.51083035361728,183.2902208894673,3.765189621306142,"# generated using pymatgen data_TaOs2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85599208 _cell_length_b 3.85599208 _cell_length_c 3.91262118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs2Rh _chemical_formula_sum 'Ta1 Os2 Rh1' _cell_volume 58.17549229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000020 1 " CHfNNb,subst92845,0.7895847406119404,464.1023920476149,315.1396619625127,15.116083895611602,"# generated using pymatgen data_HfNbCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15862296 _cell_length_b 3.15862296 _cell_length_c 4.51073848 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbCN _chemical_formula_sum 'Hf1 Nb1 C1 N1' _cell_volume 45.00318214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 C C2 1 0.00000000 0.00000000 0.50000000 1 N N3 1 0.50000000 0.50000000 0.00000000 1 " TiZnPd,agm001259593,0.4997375112008825,226.16198470471937,194.04348519383652,2.4054361605677763,"# generated using pymatgen data_TiZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33947536 _cell_length_b 4.33947385 _cell_length_c 2.67720461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZnPd _chemical_formula_sum 'Ti1 Zn1 Pd1' _cell_volume 43.66027304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.66666672 0.33333345 0.50000000 1 Pd Pd2 1 0.33333351 0.66666701 0.50000000 1 " Be5Hf,agm003202636,0.3282154545062905,545.8838759905927,350.73429014153646,0.3848192732904292,"# generated using pymatgen data_HfBe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49751572 _cell_length_b 4.49751415 _cell_length_c 3.42602758 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBe5 _chemical_formula_sum 'Hf1 Be5' _cell_volume 60.01594715 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.33333351 0.66666701 0.00000000 1 Be Be2 1 0.66666672 0.33333345 0.00000000 1 Be Be3 1 0.50000000 0.00000000 0.50000000 1 Be Be4 1 0.50000012 0.50000023 0.50000000 1 Be Be5 1 0.00000012 0.50000023 0.50000000 1 " ScTc4Hf,agm001184600,1.3713399972698386,182.52225883876227,144.1366708105772,16.719633057585824,"# generated using pymatgen data_HfScTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18837673 _cell_length_b 5.18837673 _cell_length_c 5.18837673 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScTc4 _chemical_formula_sum 'Hf1 Sc1 Tc4' _cell_volume 98.75964308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 -0.87486680 1.62495560 -0.37504440 1 Tc Tc3 1 -0.37504440 1.12513320 -0.37504440 1 Tc Tc4 1 -0.37504440 1.62495560 -0.87486680 1 Tc Tc5 1 -0.37504440 1.62495560 -0.37504440 1 " ZrIn,agm002247264,0.3418260038486699,188.7292339865284,159.51295622525095,0.240995250792471,"# generated using pymatgen data_ZrIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11056290 _cell_length_b 3.11056290 _cell_length_c 4.39835771 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrIn _chemical_formula_sum 'Zr1 In1' _cell_volume 42.55675668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 In In1 1 0.00000000 0.00000000 0.00000000 1 " V2Ru3Ta,agm003436267,0.6939443535879096,239.7899701273692,204.5171519821957,7.21836832278909,"# generated using pymatgen data_TaV2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91456677 _cell_length_b 2.91456677 _cell_length_c 9.84825409 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV2Ru3 _chemical_formula_sum 'Ta1 V2 Ru3' _cell_volume 83.65795887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 V V1 1 0.50000000 0.50000000 0.84119001 1 V V2 1 0.50000000 0.50000000 0.15881017 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.69861887 1 Ru Ru5 1 0.00000000 0.00000000 0.30138131 1 " NbMoTa,agm001839720,0.5052216095036564,232.5218844838286,196.6219437196984,2.5459040704112867,"# generated using pymatgen data_TaNbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38074049 _cell_length_b 5.38074049 _cell_length_c 5.38074049 _cell_angle_alpha 49.81612586 _cell_angle_beta 34.65193196 _cell_angle_gamma 34.65193196 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMo _chemical_formula_sum 'Ta1 Nb1 Mo1' _cell_volume 50.12535692 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32767030 0.32767030 1 Nb Nb1 1 0.00000000 0.00589472 0.00589472 1 Mo Mo2 1 0.00000000 0.66644585 0.66644585 1 " NbRhPd2,agm001217030,0.1764555831701025,231.22287570732533,215.03603951438305,1.395041144140544e-06,"# generated using pymatgen data_NbPd2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82807375 _cell_length_b 3.82807375 _cell_length_c 4.01746004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPd2Rh _chemical_formula_sum 'Nb1 Pd2 Rh1' _cell_volume 58.87245643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " ScYZr2,subst180777,0.879525310645291,161.30733941646326,138.0623052795208,8.17141388509527,"# generated using pymatgen data_YZr2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27689118 _cell_length_b 4.44896044 _cell_length_c 6.72380431 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr2Sc _chemical_formula_sum 'Y1 Zr2 Sc1' _cell_volume 98.02472425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75704673 1 Sc Sc1 1 0.00000000 0.00000000 0.47593916 1 Zr Zr2 1 0.00000000 0.00000000 0.02498730 1 Zr Zr3 1 0.50000000 0.50000000 0.24202681 1 " Li5Al2,agm002218563,0.4194966895160761,323.90720156141407,255.12901920790983,1.4145463729130237,"# generated using pymatgen data_Li5Al2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94262383 _cell_length_b 6.94262402 _cell_length_c 6.94262383 _cell_angle_alpha 38.18207606 _cell_angle_beta 38.18206912 _cell_angle_gamma 38.18207606 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Al2 _chemical_formula_sum 'Li5 Al2' _cell_volume 114.82236904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 0.50000011 0.50000011 1 Li Li1 1 0.64819580 0.64819580 0.64819580 1 Li Li2 1 0.35180438 0.35180438 0.35180438 1 Li Li3 1 0.78904703 0.78904703 0.78904703 1 Li Li4 1 0.21095315 0.21095315 0.21095315 1 Al Al5 1 0.93227311 0.93227311 0.93227311 1 Al Al6 1 0.06772707 0.06772707 0.06772707 1 " Zn2PtAu,agm003171429,0.5078099036177359,124.6859038921072,85.20419161027219,1.1283799482125336,"# generated using pymatgen data_Zn2PtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99320818 _cell_length_b 4.99320818 _cell_length_c 4.99320818 _cell_angle_alpha 63.69243780 _cell_angle_beta 43.81369620 _cell_angle_gamma 43.81369620 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2PtAu _chemical_formula_sum 'Zn2 Pt1 Au1' _cell_volume 58.88343185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 0.50000013 1 Zn Zn1 1 -0.50000000 0.75000004 0.25000004 1 Pt Pt2 1 0.50000000 0.25000004 -0.24999996 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " LiScRh2,agm002158965,0.1863373983878916,232.45616728361887,178.18366317951003,1.0206383888297592e-05,"# generated using pymatgen data_LiScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30731074 _cell_length_b 4.30731074 _cell_length_c 4.30731074 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScRh2 _chemical_formula_sum 'Li1 Sc1 Rh2' _cell_volume 56.50717755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 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 " GaTc2,agm002151777,0.4057343565778037,255.04802066766595,220.30782321712,1.01800063452613,"# generated using pymatgen data_GaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19820454 _cell_length_b 5.19820454 _cell_length_c 5.19820454 _cell_angle_alpha 47.34147779 _cell_angle_beta 32.98493584 _cell_angle_gamma 32.98493584 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTc2 _chemical_formula_sum 'Ga1 Tc2' _cell_volume 41.47160918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.66813189 0.66813189 1 Tc Tc2 1 0.00000000 0.33186808 0.33186808 1 " Si3SrRh,agm002241057,0.4609468917085196,307.2109444774255,256.7683423560922,2.2568927650531547,"# generated using pymatgen data_SrSi3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80900926 _cell_length_b 5.80900926 _cell_length_c 5.80900926 _cell_angle_alpha 61.79586904 _cell_angle_beta 42.58221553 _cell_angle_gamma 42.58221553 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSi3Rh _chemical_formula_sum 'Sr1 Si3 Rh1' _cell_volume 88.70826026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.99497853 0.99497853 1 Si Si1 1 0.00000000 0.40314691 0.40314691 1 Si Si2 1 -0.50000000 0.75283678 0.25283678 1 Si Si3 1 0.50000000 0.25283678 -0.24716322 1 Rh Rh4 1 0.00000000 0.64380968 0.64380968 1 " NiZr3,agm003165442,0.5817197943436713,174.88896476884338,143.01825923577783,3.058362143828546,"# generated using pymatgen data_Zr3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19080098 _cell_length_b 3.19080098 _cell_length_c 7.42975775 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ni _chemical_formula_sum 'Zr3 Ni1' _cell_volume 75.64393053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Zr Zr1 1 0.50000000 0.50000000 0.21271294 1 Zr Zr2 1 0.50000000 0.50000000 0.78728688 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " Zr3In,agm003186080,0.4445225350176015,194.11058712318777,177.45926058507274,1.315062508426413,"# generated using pymatgen data_Zr3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41155671 _cell_length_b 4.41155671 _cell_length_c 4.41155671 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3In _chemical_formula_sum 'Zr3 In1' _cell_volume 85.85697806 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In3 1 0.00000000 0.00000000 0.00000000 1 " ZnZr2Os,agm001233271,0.2407010338763167,205.1191072908972,176.72822854920693,0.0051978513153056,"# generated using pymatgen data_Zr2ZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64967587 _cell_length_b 4.64967587 _cell_length_c 3.23645803 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnOs _chemical_formula_sum 'Zr2 Zn1 Os1' _cell_volume 69.97055809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " NbTcHf,agm001840780,0.3100616034633162,239.6492326050065,214.61855086486975,0.1433087510782295,"# generated using pymatgen data_HfNbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51013835 _cell_length_b 5.51013835 _cell_length_c 5.51013835 _cell_angle_alpha 48.55601616 _cell_angle_beta 33.80419352 _cell_angle_gamma 33.80419352 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbTc _chemical_formula_sum 'Hf1 Nb1 Tc1' _cell_volume 51.56256886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62372024 0.62372024 1 Nb Nb1 1 0.00000000 0.93597937 0.93597937 1 Tc Tc2 1 0.00000000 0.29029947 0.29029947 1 " IrRe2W,subst348358,0.5454625289364247,195.43631236023265,184.6206790958867,3.170720309874304,"# generated using pymatgen data_Re2IrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88979169 _cell_length_b 3.88306173 _cell_length_c 3.88306173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2IrW _chemical_formula_sum 'Re2 Ir1 W1' _cell_volume 58.65093429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Ir Ir2 1 0.50000000 0.00000000 0.50000000 1 W W3 1 0.50000000 0.50000000 -0.00000000 1 " MgSc2Cd,agm003273421,0.2259373296899857,232.1045888974863,187.58342529632515,0.0017777073448738,"# generated using pymatgen data_MgSc2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96826848 _cell_length_b 4.96826848 _cell_length_c 4.96826848 _cell_angle_alpha 90.00095462 _cell_angle_beta 60.00055115 _cell_angle_gamma 60.00055115 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Cd _chemical_formula_sum 'Mg1 Sc2 Cd1' _cell_volume 86.71690917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.50000000 0.24999986 0.74999986 1 Sc Sc2 1 0.50000000 0.74999986 0.24999986 1 Cd Cd3 1 0.00000000 0.49999993 0.49999993 1 " Mo6OsSi,subst61834,0.8672708779945222,232.27874598869693,202.45700341121292,11.656777822311678,"# generated using pymatgen data_SiMo6Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91422707 _cell_length_b 4.91422707 _cell_length_c 4.91422707 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMo6Os _chemical_formula_sum 'Si1 Mo6 Os1' _cell_volume 118.67675446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.50000000 0.75504673 1 Mo Mo2 1 0.50000000 0.24495327 0.00000000 1 Mo Mo3 1 0.75504673 0.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.24495327 1 Mo Mo5 1 0.50000000 0.75504673 0.00000000 1 Mo Mo6 1 0.24495327 0.00000000 0.50000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " RhPd2Ta,agm001221388,0.1071139626627763,225.82635059770172,205.0302576761199,0.0,"# generated using pymatgen data_TaPd2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82093620 _cell_length_b 3.82093620 _cell_length_c 4.02281155 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPd2Rh _chemical_formula_sum 'Ta1 Pd2 Rh1' _cell_volume 58.73125231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 1 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000019 1 " H2Zr2Rh,agm002924475,0.7786234068199245,348.6986074518337,162.73169322068551,7.589423158751946,"# generated using pymatgen data_Zr2H2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40986246 _cell_length_b 6.40986246 _cell_length_c 6.40986246 _cell_angle_alpha 41.44115892 _cell_angle_beta 28.97656752 _cell_angle_gamma 28.97656752 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2H2Rh _chemical_formula_sum 'Zr2 H2 Rh1' _cell_volume 61.67045646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63838479 0.63838479 1 Zr Zr1 1 0.00000000 0.36161518 0.36161518 1 H H2 1 -0.50000000 0.75000000 0.25000000 1 H H3 1 0.50000000 0.25000000 -0.25000000 1 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 " HAlTi3,agm002339945,0.4540155505000168,351.5609872725506,283.44961740144095,2.325070872173419,"# generated using pymatgen data_Ti3AlH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03080418 _cell_length_b 4.03080418 _cell_length_c 4.03080418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AlH _chemical_formula_sum 'Ti3 Al1 H1' _cell_volume 65.49001667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.50000000 0.50000000 0.50000000 1 " MoTcRu2,agm003183338,0.8049692281988308,232.1062027850769,222.10327663082245,10.962135923593024,"# generated using pymatgen data_TcMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68597373 _cell_length_b 4.68597373 _cell_length_c 4.68597373 _cell_angle_alpha 70.60204125 _cell_angle_beta 48.23601370 _cell_angle_gamma 48.23601370 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoRu2 _chemical_formula_sum 'Tc1 Mo1 Ru2' _cell_volume 56.08555155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.49999995 0.49999995 1 Ru Ru2 1 0.50000000 0.24999995 0.74999995 1 Ru Ru3 1 0.50000000 0.74999995 0.24999995 1 " Al2CoOs,agm002632532,0.1795526813110818,293.4581953287773,239.3928882676196,3.275617640377284e-06,"# generated using pymatgen data_Al2CoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13166578 _cell_length_b 4.13166578 _cell_length_c 4.13166578 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoOs _chemical_formula_sum 'Al2 Co1 Os1' _cell_volume 49.87243269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " AlNbPt2,agm001119298,0.6614178232509862,180.36230980479115,145.78703526713602,4.547326692018274,"# generated using pymatgen data_NbAlPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85451257 _cell_length_b 2.85451257 _cell_length_c 7.37200707 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlPt2 _chemical_formula_sum 'Nb1 Al1 Pt2' _cell_volume 60.06889766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.77588903 1 Pt Pt3 1 0.00000000 0.00000000 0.22411077 1 " TiTc2Ta,agm001229194,0.2906275901413448,293.11701154381353,271.8357927579461,0.0958940110219265,"# generated using pymatgen data_TaTiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40375134 _cell_length_b 4.40375134 _cell_length_c 3.11517847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiTc2 _chemical_formula_sum 'Ta1 Ti1 Tc2' _cell_volume 60.41273674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Ti Ti1 1 0.00000000 0.00000000 0.49999986 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " AlScNiRu,agm001309939,0.110666889065996,324.37392100350394,277.9212319015775,3.503923669477588e-130,"# generated using pymatgen data_ScAlNiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28628717 _cell_length_b 4.28628717 _cell_length_c 4.28628717 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlNiRu _chemical_formula_sum 'Sc1 Al1 Ni1 Ru1' _cell_volume 55.68379111 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " AlZnPt2,agm002198270,0.2274176055677378,201.34241216425676,138.75488847707248,0.0014921429089346,"# generated using pymatgen data_AlZnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98191138 _cell_length_b 3.98191138 _cell_length_c 3.54977843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnPt2 _chemical_formula_sum 'Al1 Zn1 Pt2' _cell_volume 56.28393167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.00000000 0.50000000 1 Pt Pt3 1 0.00000000 0.50000000 0.50000000 1 " NiRe5,agm003198278,0.6104786593248991,211.6046962697121,192.64819584889443,4.771124722830428,"# generated using pymatgen data_Re5Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70990946 _cell_length_b 4.70990782 _cell_length_c 4.33203343 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re5Ni _chemical_formula_sum 'Re5 Ni1' _cell_volume 83.22376250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67347350 0.00000000 0.00000000 1 Re Re1 1 0.32652660 0.32652660 0.00000000 1 Re Re2 1 0.00000013 0.67347386 0.00000000 1 Re Re3 1 0.66666672 0.33333345 0.50000022 1 Re Re4 1 0.33333351 0.66666701 0.50000022 1 Ni Ni5 1 0.00000000 0.00000000 0.50000022 1 " ScTi2Zn3,agm003435799,0.2430447633985366,236.1284927225797,181.6706826018727,0.0062557821782115,"# generated using pymatgen data_ScTi2Zn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17360695 _cell_length_b 3.17360695 _cell_length_c 9.46272481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTi2Zn3 _chemical_formula_sum 'Sc1 Ti2 Zn3' _cell_volume 95.30649295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Ti Ti1 1 0.50000000 0.50000000 0.84130370 1 Ti Ti2 1 0.50000000 0.50000000 0.15869647 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.00000000 0.00000000 0.68382795 1 Zn Zn5 1 0.00000000 0.00000000 0.31617222 1 " Al2TiTa,agm001116238,0.3499990447016649,287.4322005898408,230.85485962661255,0.4158957930179451,"# generated using pymatgen data_TaTiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80703849 _cell_length_b 2.80703849 _cell_length_c 8.15507841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiAl2 _chemical_formula_sum 'Ta1 Ti1 Al2' _cell_volume 64.25765575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.00000000 0.00000000 0.75276221 1 Al Al3 1 0.00000000 0.00000000 0.24723775 1 " TcRu,agm002026445,0.525971741368588,281.6475530698011,270.34617444055306,4.070664734701288,"# generated using pymatgen data_TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70808183 _cell_length_b 4.29543753 _cell_length_c 4.69419445 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRu _chemical_formula_sum 'Tc2 Ru2' _cell_volume 54.60473026 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000003 0.16583960 1 Tc Tc1 1 0.00000000 0.75000009 0.83416063 1 Ru Ru2 1 0.50000000 0.25000003 0.67002351 1 Ru Ru3 1 0.50000000 0.75000009 0.32997672 1 " W2OsPt,agm003192857,0.4076212359565473,198.5354076132014,185.1747996901437,0.8771443545336267,"# generated using pymatgen data_OsPtW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78131009 _cell_length_b 4.78131009 _cell_length_c 4.78131009 _cell_angle_alpha 70.57488377 _cell_angle_beta 48.21884160 _cell_angle_gamma 48.21884160 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPtW2 _chemical_formula_sum 'Os1 Pt1 W2' _cell_volume 59.54896854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 0.49999995 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.50000000 0.25000000 -0.25000000 1 W W3 1 -0.50000000 0.75000000 0.25000000 1 " Mo2Re6Y4,subst192663,0.4396293422668351,193.24952569572548,168.86764954899195,1.1868591890982143,"# generated using pymatgen data_Y2Re3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40574697 _cell_length_b 5.40574697 _cell_length_c 8.77370771 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Re3Mo _chemical_formula_sum 'Y4 Re6 Mo2' _cell_volume 222.03693350 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43737091 1 Y Y1 1 0.66666700 0.33333300 0.93737091 1 Y Y2 1 0.66666700 0.33333300 0.56262909 1 Y Y3 1 0.33333300 0.66666700 0.06262909 1 Re Re4 1 0.65884021 0.82942010 0.75000000 1 Re Re5 1 0.34115979 0.17057990 0.25000000 1 Re Re6 1 0.82941910 0.17057990 0.25000000 1 Re Re7 1 0.17057990 0.34115979 0.75000000 1 Re Re8 1 0.17057990 0.82942010 0.75000000 1 Re Re9 1 0.82942010 0.65884021 0.25000000 1 Mo Mo10 1 0.00000000 0.00000000 0.50000000 1 Mo Mo11 1 0.00000000 0.00000000 0.00000000 1 " RhPdPt2,agm001221413,0.3962691289183421,196.01883155454053,175.46787689840693,0.7084025765495643,"# generated using pymatgen data_PdPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85962805 _cell_length_b 3.85962805 _cell_length_c 3.89150858 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPt2Rh _chemical_formula_sum 'Pd1 Pt2 Rh1' _cell_volume 57.97074763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.49999990 1 Pt Pt1 1 0.00000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999990 1 " Cu,agm002145684,0.12061634936231,242.5953283604447,222.41976230888332,5.548447367148675e-37,"# generated using pymatgen data_Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19231116 _cell_length_b 6.19231052 _cell_length_c 6.19231116 _cell_angle_alpha 24.03291014 _cell_angle_beta 24.03295220 _cell_angle_gamma 24.03291014 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu _chemical_formula_sum Cu3 _cell_volume 34.60615145 _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 Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.22180550 0.22180550 0.22180550 1 Cu Cu2 1 0.77819440 0.77819440 0.77819440 1 " VTa2Re,agm001230461,0.4059613271826899,263.33975227416056,224.28444522602152,1.0397847756699174,"# generated using pymatgen data_Ta2VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44940717 _cell_length_b 4.44940717 _cell_length_c 3.14950841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VRe _chemical_formula_sum 'Ta2 V1 Re1' _cell_volume 62.35152392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Re Re3 1 0.00000000 0.00000000 0.50000014 1 " V3Mn2Tc,agm003439645,0.258740843081598,353.5683535686098,332.63185873008354,0.0289635319444995,"# generated using pymatgen data_Mn2V3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89445645 _cell_length_b 2.89445645 _cell_length_c 8.67189284 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2V3Tc _chemical_formula_sum 'Mn2 V3 Tc1' _cell_volume 72.65206152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.83775286 1 Mn Mn1 1 0.50000000 0.50000000 0.16224707 1 V V2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.00000000 0.00000000 0.67559234 1 V V4 1 0.00000000 0.00000000 0.32440756 1 Tc Tc5 1 0.50000000 0.50000000 0.49999997 1 " PbTiV4,subst1309850,1.582423102612914,209.44766694724555,172.8461411019554,23.47334327767288,"# generated using pymatgen data_TiV4Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04913708 _cell_length_b 5.04913708 _cell_length_c 5.04913708 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV4Pb _chemical_formula_sum 'Ti1 V4 Pb1' _cell_volume 91.01992779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.25000000 0.25000000 0.25000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.62794415 0.62794315 0.11616955 1 V V3 1 0.62794415 0.11616955 0.62794315 1 V V4 1 0.62794415 0.62794315 0.62794315 1 V V5 1 0.11617055 0.62794315 0.62794315 1 " BeWPt2,agm003172781,0.2950606937517699,234.89102426966568,192.2588149066504,0.0794191480968855,"# generated using pymatgen data_BePt2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74380076 _cell_length_b 2.74380076 _cell_length_c 6.95833360 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePt2W _chemical_formula_sum 'Be1 Pt2 W1' _cell_volume 52.38541514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Pt Pt1 1 0.00000000 0.00000000 0.70944642 1 Pt Pt2 1 0.00000000 0.00000000 0.29055370 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Mo2TcW,agm003183406,0.6888656045701712,240.23499202014716,223.56601702595603,7.720611931649774,"# generated using pymatgen data_TcMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11338553 _cell_length_b 3.11338553 _cell_length_c 6.25596216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2W _chemical_formula_sum 'Tc1 Mo2 W1' _cell_volume 60.64010136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50698132 1 Mo Mo1 1 0.00000000 0.00000000 0.00346784 1 Mo Mo2 1 0.50000000 0.50000000 0.24224172 1 W W3 1 0.50000000 0.50000000 0.74730916 1 " TiCu2,agm003283320,0.4566671101996229,258.3115469018929,231.65937623745813,1.9492102103426123,"# generated using pymatgen data_TiCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14837783 _cell_length_b 4.14837638 _cell_length_c 2.55200737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCu2 _chemical_formula_sum 'Ti1 Cu2' _cell_volume 38.03373385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999967 1 Cu Cu1 1 0.33333351 0.66666701 0.00000000 1 Cu Cu2 1 0.66666672 0.33333345 0.00000000 1 " TiV2Re,agm001116730,0.5277637471190104,302.88438041941794,272.7932564262975,4.165954848945009,"# generated using pymatgen data_TiV2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00612766 _cell_length_b 3.00612766 _cell_length_c 6.21833138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Re _chemical_formula_sum 'Ti1 V2 Re1' _cell_volume 56.19383885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.00000000 0.00000000 0.73634755 1 V V2 1 0.00000000 0.00000000 0.26365245 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 " NAlCa2La,agm001661711,0.440419053851683,193.54486640736144,136.7572918544115,0.9716983507188676,"# generated using pymatgen data_Ca2LaAlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85193851 _cell_length_b 4.85193851 _cell_length_c 5.00867553 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2LaAlN _chemical_formula_sum 'Ca2 La1 Al1 N1' _cell_volume 117.91076982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.00000000 1 Ca Ca1 1 0.50000000 0.00000000 0.00000000 1 La La2 1 0.00000000 0.00000000 0.49999981 1 Al Al3 1 0.50000000 0.50000000 0.49999981 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " Nb2MoW,agm001216841,0.3016679690032484,255.8054138883368,224.00309107323852,0.1153573053252304,"# generated using pymatgen data_Nb2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52781853 _cell_length_b 4.52781853 _cell_length_c 3.20506615 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoW _chemical_formula_sum 'Nb2 Mo1 W1' _cell_volume 65.70751184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 W W3 1 0.50000000 0.50000000 0.50000028 1 " SCu,agm003157485,0.6371130749106053,222.53914047495823,119.71852860645213,3.382418270233744,"# generated using pymatgen data_CuS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62045452 _cell_length_b 3.62045452 _cell_length_c 3.62045452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuS _chemical_formula_sum 'Cu1 S1' _cell_volume 33.55631720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 -0.75000000 2.25000000 -0.75000000 1 S S1 1 0.00000000 0.00000000 0.00000000 1 " Si6Cs,agm005404809,0.4254811219396567,364.867015801433,218.21963090024107,1.3047775702884572,"# generated using pymatgen data_CsSi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85703620 _cell_length_b 5.85703620 _cell_length_c 5.85703620 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSi6 _chemical_formula_sum 'Cs1 Si6' _cell_volume 154.67204720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.75000000 -0.50000000 0.25000000 1 Si Si2 1 0.50000000 0.25000000 0.25000000 1 Si Si3 1 0.25000000 0.25000000 -0.50000000 1 Si Si4 1 0.25000000 0.50000000 -0.25000000 1 Si Si5 1 0.50000000 -0.25000000 -0.25000000 1 Si Si6 1 0.75000000 -0.25000000 0.50000000 1 " VMoTaRe,agm001391530,0.2448110115840998,289.78045747397863,261.8653060257708,0.0101101980242825,"# generated using pymatgen data_TaVReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39389898 _cell_length_b 4.39389898 _cell_length_c 4.39389898 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVReMo _chemical_formula_sum 'Ta1 V1 Re1 Mo1' _cell_volume 59.98396983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.50000000 1.50000000 -0.50000000 1 Re Re2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 -0.25000000 0.75000000 -0.25000000 1 " CoGe3Y,agm002144406,0.2948260555635262,223.93665581901,185.33675238450527,0.0759355362842295,"# generated using pymatgen data_YCoGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69858397 _cell_length_b 5.69858397 _cell_length_c 5.69858397 _cell_angle_alpha 62.87781197 _cell_angle_beta 43.28562455 _cell_angle_gamma 43.28562455 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCoGe3 _chemical_formula_sum 'Y1 Co1 Ge3' _cell_volume 85.90869072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33591137 0.33591137 1 Co Co1 1 0.00000000 0.00301156 0.00301156 1 Ge Ge2 1 0.50000000 0.09646391 -0.40353609 1 Ge Ge3 1 0.00000000 0.77406113 0.77406113 1 Ge Ge4 1 -0.50000000 0.59646391 0.09646391 1 " NFLa2,agm002291701,0.4051428619895375,280.37281575061195,216.08280014958623,0.991443763319504,"# generated using pymatgen data_La2NF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46739196 _cell_length_b 6.46739245 _cell_length_c 6.46739196 _cell_angle_alpha 32.74622259 _cell_angle_beta 32.74619977 _cell_angle_gamma 32.74622259 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2NF _chemical_formula_sum 'La2 N1 F1' _cell_volume 70.40799522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75853003 0.75853003 0.75853003 1 La La1 1 0.24146997 0.24146997 0.24146997 1 N N2 1 0.50000000 0.50000000 0.50000000 1 F F3 1 0.00000000 0.00000000 0.00000000 1 " C2ScNi,agm002139619,0.4404083225682892,543.2097127909924,400.1823356467147,2.8422331807110885,"# generated using pymatgen data_ScNiC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32892682 _cell_length_b 3.32892682 _cell_length_c 7.19864778 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiC2 _chemical_formula_sum 'Sc2 Ni2 C4' _cell_volume 79.77364195 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65801564 1 Sc Sc1 1 0.00000000 0.50000000 0.34198427 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 0.00000000 0.50000000 0.83667862 1 C C5 1 0.50000000 0.00000000 0.35468637 1 C C6 1 0.50000000 0.00000000 0.16332128 1 C C7 1 0.00000000 0.50000000 0.64531354 1 " OSbBa3,agm002565692,0.3912204872301973,156.11928537776123,108.82040938613994,0.408241642477181,"# generated using pymatgen data_Ba3SbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34598735 _cell_length_b 5.34598735 _cell_length_c 5.34598735 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3SbO _chemical_formula_sum 'Ba3 Sb1 O1' _cell_volume 152.78607687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.00000000 1 Ba Ba1 1 0.50000000 0.00000000 0.50000000 1 Ba Ba2 1 0.00000000 0.50000000 0.50000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " TcRe3,agm003264857,0.7934350989467808,206.4297805500711,186.82744205179725,8.972785302587138,"# generated using pymatgen data_Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48201605 _cell_length_b 5.48201414 _cell_length_c 4.43512093 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Tc _chemical_formula_sum 'Re6 Tc2' _cell_volume 115.42941667 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83377088 0.16622915 0.25000019 1 Re Re1 1 0.16622936 0.83377131 0.75000043 1 Re Re2 1 0.83377102 0.66754205 0.25000019 1 Re Re3 1 0.16622921 0.33245842 0.75000043 1 Re Re4 1 0.33245828 0.16622915 0.25000019 1 Re Re5 1 0.66754196 0.83377131 0.75000043 1 Tc Tc6 1 0.33333351 0.66666701 0.25000019 1 Tc Tc7 1 0.66666672 0.33333345 0.75000043 1 " MgNbRu2,agm002375505,0.3333773953506378,244.2044971917838,226.67755915911573,0.2816239969896335,"# generated using pymatgen data_MgNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38288223 _cell_length_b 4.38288223 _cell_length_c 4.38288223 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbRu2 _chemical_formula_sum 'Mg1 Nb1 Ru2' _cell_volume 59.53390977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " P2Fe2Lu,agm002177752,0.2076563041644462,395.16236753733625,313.91894278302766,0.0004626663147205,"# generated using pymatgen data_Lu(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30688294 _cell_length_b 5.30688294 _cell_length_c 5.30688294 _cell_angle_alpha 59.97184938 _cell_angle_beta 41.39119246 _cell_angle_gamma 41.39119246 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(FeP)2 _chemical_formula_sum 'Lu1 Fe2 P2' _cell_volume 64.67122002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 0.62942368 0.62942368 1 P P4 1 0.00000000 0.37057620 0.37057620 1 " SiNi2Y,agm003192850,0.3520430473620562,248.8454631204337,203.85728576030684,0.3829971825584399,"# generated using pymatgen data_YSiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18512599 _cell_length_b 5.18512510 _cell_length_c 5.18512599 _cell_angle_alpha 44.55707709 _cell_angle_beta 44.55711499 _cell_angle_gamma 44.55707709 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSiNi2 _chemical_formula_sum 'Y1 Si1 Ni2' _cell_volume 62.40260684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.49999989 0.49999989 0.49999989 1 Ni Ni2 1 0.80010003 0.80010003 0.80010003 1 Ni Ni3 1 0.19989979 0.19989979 0.19989979 1 " MoTcTa2,agm003187105,0.2522064119816097,263.7290750619054,235.62172898401352,0.0142858667579115,"# generated using pymatgen data_Ta2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17116110 _cell_length_b 3.17116110 _cell_length_c 6.36855087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcMo _chemical_formula_sum 'Ta2 Tc1 Mo1' _cell_volume 64.04382058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75194598 1 Ta Ta1 1 0.00000000 0.00000000 0.24805417 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000005 1 " Zr2TcRh,agm003186698,0.1776334862958457,234.54136356066715,212.0056481099089,1.8407723621261117e-06,"# generated using pymatgen data_Zr2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26913508 _cell_length_b 3.26913508 _cell_length_c 6.42670766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcRh _chemical_formula_sum 'Zr2 Tc1 Rh1' _cell_volume 68.68379409 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74558288 1 Zr Zr1 1 0.00000000 0.00000000 0.25441686 1 Tc Tc2 1 0.50000000 0.50000000 0.49999990 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " RhRe3,agm002180796,0.5194560640993476,230.16483784380543,214.7509920109966,3.088669362819658,"# generated using pymatgen data_Re3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49277634 _cell_length_b 5.49277442 _cell_length_c 4.35988573 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Rh _chemical_formula_sum 'Re6 Rh2' _cell_volume 113.91721709 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16128562 0.83871505 0.75000006 1 Re Re1 1 0.67742942 0.83871505 0.75000006 1 Re Re2 1 0.16128547 0.32257094 0.75000006 1 Re Re3 1 0.83871461 0.16128541 0.25000006 1 Re Re4 1 0.32257081 0.16128541 0.25000006 1 Re Re5 1 0.83871476 0.67742952 0.25000006 1 Rh Rh6 1 0.33333351 0.66666701 0.25000006 1 Rh Rh7 1 0.66666672 0.33333345 0.75000006 1 " Ir2Mo2Ru2,subst1381027,0.8468390716139483,189.37258382073784,162.83738765337816,8.957806036604081,"# generated using pymatgen data_MoIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32089423 _cell_length_b 4.32105236 _cell_length_c 5.38134440 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99878939 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoIrRu _chemical_formula_sum 'Mo2 Ir2 Ru2' _cell_volume 87.01414974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66665215 0.83330429 0.75000000 1 Mo Mo1 1 0.33334785 0.16669571 0.25000000 1 Ir Ir2 1 0.66666949 0.83333899 0.25000000 1 Ir Ir3 1 0.33333051 0.16666101 0.75000000 1 Ru Ru4 1 0.00000000 0.50000000 0.00000000 1 Ru Ru5 1 0.00000000 0.50000000 0.50000000 1 " LiAl3,agm003185361,0.4823375806764738,320.0534051266944,272.3331059794164,2.9186549076512738,"# generated using pymatgen data_LiAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.29740731 _cell_length_b 9.29740747 _cell_length_c 9.29740731 _cell_angle_alpha 17.74365567 _cell_angle_beta 17.74359575 _cell_angle_gamma 17.74365567 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl3 _chemical_formula_sum 'Li1 Al3' _cell_volume 65.16050024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.75003957 0.75004378 0.75003957 1 Al Al2 1 0.49999930 0.50000211 0.49999930 1 Al Al3 1 0.24995903 0.24996044 0.24995903 1 " ScTc4Ti,subst1253281,1.193449212733669,204.06276149133157,176.92960409704088,17.03696526953424,"# generated using pymatgen data_ScTiTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13034606 _cell_length_b 5.13034606 _cell_length_c 5.13034606 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiTc4 _chemical_formula_sum 'Sc1 Ti1 Tc4' _cell_volume 95.48276435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.62475193 0.62475093 0.12574620 1 Tc Tc2 1 0.62475193 0.12574620 0.62475093 1 Tc Tc3 1 0.62475193 0.62475093 0.62475093 1 Tc Tc4 1 0.12574720 0.62475093 0.62475093 1 Ti Ti5 1 0.25000000 0.25000000 0.25000000 1 " N2CaTa,agm002290555,0.8245605503297102,434.0388610337996,263.40181387824373,13.861490556182703,"# generated using pymatgen data_CaTaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80316182 _cell_length_b 5.80316171 _cell_length_c 5.80316182 _cell_angle_alpha 31.40214504 _cell_angle_beta 31.40209964 _cell_angle_gamma 31.40214504 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTaN2 _chemical_formula_sum 'Ca1 Ta1 N2' _cell_volume 47.09639328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.49999961 0.50000121 0.49999961 1 N N2 1 0.23796265 0.23796341 0.23796265 1 N N3 1 0.76203660 0.76203904 0.76203660 1 " TiTcHfRe,agm001294856,0.3939060444125592,247.03416400273437,216.3952570353836,0.8438264316695909,"# generated using pymatgen data_HfTiReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46625546 _cell_length_b 4.46625546 _cell_length_c 4.46625546 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiReTc _chemical_formula_sum 'Hf1 Ti1 Re1 Tc1' _cell_volume 62.99639301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 -0.25000000 0.75000000 -0.25000000 1 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " HScCd,agm003599629,0.348172015914074,453.6757642836075,183.64730310736948,0.3188046892873322,"# generated using pymatgen data_ScCdH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40003447 _cell_length_b 3.40003447 _cell_length_c 7.61922565 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCdH _chemical_formula_sum 'Sc2 Cd2 H2' _cell_volume 88.08003464 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64489599 1 Sc Sc1 1 0.50000000 0.00000000 0.35510392 1 Cd Cd2 1 0.00000000 0.50000000 0.10800736 1 Cd Cd3 1 0.50000000 0.00000000 0.89199255 1 H H4 1 0.50000000 0.50000000 0.49999996 1 H H5 1 0.00000000 0.00000000 0.49999996 1 " TiMnTcW,agm001294005,0.1590757602063432,325.94265736617274,294.7521566680807,5.676906724092084e-09,"# generated using pymatgen data_TiMnTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27163335 _cell_length_b 4.27163335 _cell_length_c 4.27163335 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnTcW _chemical_formula_sum 'Ti1 Mn1 Tc1 W1' _cell_volume 55.11463135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Al4ScY,agm003204349,0.2607216864057806,298.5524932560131,266.617148466614,0.0257611747335955,"# generated using pymatgen data_YScAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42526677 _cell_length_b 5.42526677 _cell_length_c 5.42526677 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScAl4 _chemical_formula_sum 'Y1 Sc1 Al4' _cell_volume 112.91413067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.37521290 1.62478710 -0.37521290 1 Al Al3 1 -0.37521290 1.62478710 -0.87436130 1 Al Al4 1 -0.37521290 1.12563870 -0.37521290 1 Al Al5 1 -0.87436130 1.62478710 -0.37521290 1 " H2Zr2In,agm002923906,0.3964973319480267,410.9832500311565,203.70918093061775,0.8274775980544307,"# generated using pymatgen data_Zr2InH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51883617 _cell_length_b 5.51883617 _cell_length_c 5.51883617 _cell_angle_alpha 57.93262957 _cell_angle_beta 40.05224225 _cell_angle_gamma 40.05224225 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InH2 _chemical_formula_sum 'Zr2 In1 H2' _cell_volume 68.98485548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66384516 0.66384516 1 Zr Zr1 1 0.00000000 0.33615453 0.33615453 1 In In2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999977 0.24999977 1 H H4 1 0.50000000 0.24999977 0.74999977 1 " Tc2W6,subst441292,0.8809933158792866,206.65204283320912,181.2724431272763,10.748524923503126,"# generated using pymatgen data_TcW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97454693 _cell_length_b 4.97454693 _cell_length_c 4.97454693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcW3 _chemical_formula_sum 'Tc2 W6' _cell_volume 123.10072101 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 W W2 1 0.25000000 0.00000000 0.50000000 1 W W3 1 0.75000000 0.00000000 0.50000000 1 W W4 1 0.00000000 0.50000000 0.25000000 1 W W5 1 1.00000000 0.50000000 0.75000000 1 W W6 1 0.50000000 0.75000000 0.00000000 1 W W7 1 0.50000000 0.25000000 1.00000000 1 " Li7Al,agm003299768,0.4778393958596333,293.6021903123954,225.52695265912865,2.325621048085025,"# generated using pymatgen data_Li7Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85943039 _cell_length_b 5.85943039 _cell_length_c 5.85943039 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Al _chemical_formula_sum 'Li7 Al1' _cell_volume 142.24964753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 -0.50000000 1 Li Li1 1 0.00000000 1.00000000 -0.50000000 1 Li Li2 1 -0.50000000 1.00000000 0.00000000 1 Li Li3 1 0.00000000 0.50000000 -0.50000000 1 Li Li4 1 -0.50000000 0.50000000 0.00000000 1 Li Li5 1 0.00000000 0.50000000 0.00000000 1 Li Li6 1 -0.50000000 1.50000000 -0.50000000 1 Al Al7 1 0.00000000 0.00000000 0.00000000 1 " TiFeTcTa,agm001294155,0.1325920618356396,316.861324618331,288.2068665189475,2.464634487524717e-19,"# generated using pymatgen data_TaTiFeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30675957 _cell_length_b 4.30675957 _cell_length_c 4.30675957 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiFeTc _chemical_formula_sum 'Ta1 Ti1 Fe1 Tc1' _cell_volume 56.48548793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " CSnHf2,agm005110201,0.2608687321794367,372.0395889978002,225.82009488326003,0.0220099163574077,"# generated using pymatgen data_Hf2SnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57745170 _cell_length_b 7.57745198 _cell_length_c 7.57745170 _cell_angle_alpha 24.91258118 _cell_angle_beta 24.91261717 _cell_angle_gamma 24.91258118 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2SnC _chemical_formula_sum 'Hf2 Sn1 C1' _cell_volume 67.90999543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94344858 0.94344480 0.94344858 1 Hf Hf1 1 0.72318366 0.72318075 0.72318366 1 Sn Sn2 1 0.50070328 0.50070127 0.50070328 1 C C3 1 0.33269553 0.33269420 0.33269553 1 " VZr,agm002030837,0.8550964649970209,222.77269024264197,190.41274163005605,10.678741334985796,"# generated using pymatgen data_ZrV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14844881 _cell_length_b 3.14844881 _cell_length_c 7.06442018 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrV _chemical_formula_sum 'Zr2 V2' _cell_volume 70.02768926 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84535270 1 Zr Zr1 1 0.50000000 0.00000000 0.15464743 1 V V2 1 0.00000000 0.50000000 0.41748743 1 V V3 1 0.50000000 0.00000000 0.58251271 1 " NTi2Ga,agm003614521,0.2777022152276797,444.2438041041028,344.3908255925916,0.0734390033855185,"# generated using pymatgen data_Ti2GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85879660 _cell_length_b 6.85879649 _cell_length_c 6.85879660 _cell_angle_alpha 25.03244294 _cell_angle_beta 25.03244899 _cell_angle_gamma 25.03244294 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaN _chemical_formula_sum 'Ti2 Ga1 N1' _cell_volume 50.82460846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72415490 0.72415490 0.72415490 1 Ti Ti1 1 0.27584530 0.27584530 0.27584530 1 Ga Ga2 1 0.50000010 0.50000010 0.50000010 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " MgTiNi2,agm001809584,0.3700015716019554,224.32824403638875,185.1899208862173,0.4897137337104436,"# generated using pymatgen data_MgTiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97715838 _cell_length_b 2.97715838 _cell_length_c 6.18335254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiNi2 _chemical_formula_sum 'Mg1 Ti1 Ni2' _cell_volume 54.80597230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.78334297 1 Ni Ni3 1 0.00000000 0.00000000 0.21665703 1 " Mn2Mo,agm003203150,0.7659939837426598,284.62032205578146,255.4392327450569,11.3693557657671,"# generated using pymatgen data_Mn2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66745575 _cell_length_b 4.66745575 _cell_length_c 4.66745575 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Mo _chemical_formula_sum 'Mn4 Mo2' _cell_volume 71.89946021 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62500000 1.87500000 -0.62500000 1 Mn Mn1 1 -0.62500000 1.37500000 -0.62500000 1 Mn Mn2 1 -0.62500000 1.37500000 -0.12500000 1 Mn Mn3 1 -0.12500000 1.37500000 -0.62500000 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 Mo Mo5 1 -0.25000000 0.75000000 -0.25000000 1 " Ti3Zn,agm002190823,0.4538097653425225,270.60906687947823,244.2331428162027,1.9960221863456296,"# generated using pymatgen data_Ti3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94623985 _cell_length_b 4.94623985 _cell_length_c 4.94623985 _cell_angle_alpha 67.63529735 _cell_angle_beta 46.35006919 _cell_angle_gamma 46.35006919 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Zn _chemical_formula_sum 'Ti3 Zn1' _cell_volume 62.28301617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Ti Ti1 1 0.50000000 0.25000005 -0.24999995 1 Ti Ti2 1 0.00000000 0.50000009 0.50000009 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " PCoY,agm002178335,0.567123767453136,252.9557335709264,208.91838725125683,4.111205086638419,"# generated using pymatgen data_YCoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80367127 _cell_length_b 3.80366994 _cell_length_c 3.92578433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCoP _chemical_formula_sum 'Y1 Co1 P1' _cell_volume 49.18841388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.33333351 0.66666701 0.50000019 1 P P2 1 0.66666672 0.33333345 0.50000019 1 " Sc3Zr,agm001280842,0.5788514736309966,203.5375259318816,182.7357880652922,3.837851684351017,"# generated using pymatgen data_ZrSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48941262 _cell_length_b 5.48941262 _cell_length_c 5.48941262 _cell_angle_alpha 71.34717971 _cell_angle_beta 48.70649852 _cell_angle_gamma 48.70649852 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc3 _chemical_formula_sum 'Zr1 Sc3' _cell_volume 91.39821666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999990 -0.25000010 1 Sc Sc2 1 -0.50000000 0.74999990 0.24999990 1 Sc Sc3 1 0.00000000 0.49999980 0.49999980 1 " Al3Ni2Rh,agm003437831,0.2223966060574867,294.4305937532946,238.10678520433527,0.0016474581377959,"# generated using pymatgen data_Al3Ni2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90061078 _cell_length_b 2.90061078 _cell_length_c 8.72180885 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ni2Rh _chemical_formula_sum 'Al3 Ni2 Rh1' _cell_volume 73.38131308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67648931 1 Al Al2 1 0.00000000 0.00000000 0.32351076 1 Ni Ni3 1 0.50000000 0.50000000 0.83774049 1 Ni Ni4 1 0.50000000 0.50000000 0.16225957 1 Rh Rh5 1 0.50000000 0.50000000 0.50000003 1 " HBiNb2Ti,subst701026,0.2936047360766325,295.5472376109588,220.1776959938379,0.0864847364837823,"# generated using pymatgen data_TiNb2BiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18380336 _cell_length_b 4.18380336 _cell_length_c 4.29705208 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2BiH _chemical_formula_sum 'Ti1 Nb2 Bi1 H1' _cell_volume 75.21650444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Bi Bi3 1 0.50000000 0.50000000 0.50000000 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 " Ti2ZnIn,agm001228513,0.3234858514996724,258.14304962489047,216.331590630126,0.2100638954089523,"# generated using pymatgen data_Ti2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01038747 _cell_length_b 4.01038747 _cell_length_c 4.13750071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnIn _chemical_formula_sum 'Ti2 Zn1 In1' _cell_volume 66.54428291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.49999990 1 In In3 1 0.50000000 0.50000000 0.49999990 1 " V2Fe,agm003295347,0.3432191839799425,346.39371130958693,324.52739950352634,0.5051531966010672,"# generated using pymatgen data_V2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05513204 _cell_length_b 4.05513063 _cell_length_c 4.92727740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Fe _chemical_formula_sum 'V4 Fe2' _cell_volume 70.16934838 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33383536 1 V V1 1 0.33333351 0.66666701 0.66616456 1 V V2 1 0.00000000 0.00000000 0.49999992 1 V V3 1 0.00000000 0.00000000 0.00000000 1 Fe Fe4 1 0.66666672 0.33333345 0.83824621 1 Fe Fe5 1 0.33333351 0.66666701 0.16175371 1 " C2CaCo2,agm003400237,0.2321014220394676,553.9947051215377,412.589431702489,0.0064824878451218,"# generated using pymatgen data_Ca(CoC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56973787 _cell_length_b 5.56973787 _cell_length_c 5.56973787 _cell_angle_alpha 49.83970757 _cell_angle_beta 34.66777417 _cell_angle_gamma 34.66777417 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(CoC)2 _chemical_formula_sum 'Ca1 Co2 C2' _cell_volume 55.63895003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999993 -0.25000007 1 Co Co2 1 -0.50000000 0.74999993 0.24999993 1 C C3 1 0.00000000 0.65544929 0.65544929 1 C C4 1 0.00000000 0.34455051 0.34455051 1 " NCa3Hg,agm002540969,0.3136627101099116,280.60192638468806,173.92712402424235,0.1292082180446921,"# generated using pymatgen data_Ca3HgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83852598 _cell_length_b 4.83852598 _cell_length_c 4.83852598 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3HgN _chemical_formula_sum 'Ca3 Hg1 N1' _cell_volume 113.27634639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Ca Ca1 1 0.50000000 0.00000000 0.50000000 1 Ca Ca2 1 0.00000000 0.50000000 0.50000000 1 Hg Hg3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " V3W,agm001828802,0.7300969633305429,279.8153108031215,227.97259160541972,9.1223514140777,"# generated using pymatgen data_V3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25030794 _cell_length_b 4.25030794 _cell_length_c 3.01789290 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3W _chemical_formula_sum 'V3 W1' _cell_volume 54.51859029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.50000000 0.50000028 1 V V2 1 0.50000000 0.00000000 0.50000028 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Al2Pd,agm003160296,0.3751511658732847,280.77571121520225,205.8567731810282,0.5958995325448437,"# generated using pymatgen data_Al2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16202938 _cell_length_b 4.16202938 _cell_length_c 4.16202938 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Pd _chemical_formula_sum 'Al2 Pd1' _cell_volume 50.98007005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " TcW3,agm003165881,0.7598277360167002,212.3582494986348,201.40185406528025,8.780264976714463,"# generated using pymatgen data_TcW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16695235 _cell_length_b 5.16695476 _cell_length_c 5.16695235 _cell_angle_alpha 116.95720269 _cell_angle_beta 116.95725114 _cell_angle_gamma 116.95720269 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcW3 _chemical_formula_sum 'Tc1 W3' _cell_volume 61.25240053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.50000067 0.00000036 0.50000067 1 W W2 1 0.00000067 0.50000036 0.50000067 1 W W3 1 0.50000118 0.50000047 1.00000118 1 " H2RhAg,agm003632212,0.3071309842281911,847.2702936606731,356.0886329726518,0.2180326843180142,"# generated using pymatgen data_AgH2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93780877 _cell_length_b 2.93780774 _cell_length_c 4.93632369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgH2Rh _chemical_formula_sum 'Ag1 H2 Rh1' _cell_volume 36.89615443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.19514413 1 H H1 1 0.00000000 0.00000000 0.81178635 1 H H2 1 0.33333351 0.66666701 0.54072735 1 Rh Rh3 1 0.66666672 0.33333345 0.68039278 1 " NbMoW,agm001271464,0.2613091558264139,266.26019170760964,239.48166083523844,0.0238492457881007,"# generated using pymatgen data_NbMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49836294 _cell_length_b 4.49836136 _cell_length_c 2.75428015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoW _chemical_formula_sum 'Nb1 Mo1 W1' _cell_volume 48.26669098 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32682623 1 Mo Mo1 1 0.00000000 0.00000000 1.00025282 1 W W2 1 0.33333351 0.66666701 0.67292111 1 " SiScY,agm003603183,0.4890254000309279,242.1344054787865,213.2678235806568,2.4196252181847706,"# generated using pymatgen data_YScSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14721047 _cell_length_b 4.14721047 _cell_length_c 7.70258082 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScSi _chemical_formula_sum 'Y2 Sc2 Si2' _cell_volume 132.47941927 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85382907 1 Y Y1 1 0.50000000 0.00000000 0.14617104 1 Sc Sc2 1 0.50000000 0.50000000 0.50000005 1 Sc Sc3 1 0.00000000 0.00000000 0.50000005 1 Si Si4 1 0.00000000 0.50000000 0.24490554 1 Si Si5 1 0.50000000 0.00000000 0.75509457 1 " CAlTiNb,agm003260617,0.2040563485568067,482.2861500310788,368.1401211509582,0.0003464319687116,"# generated using pymatgen data_TiNbAlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06301897 _cell_length_b 3.06301790 _cell_length_c 13.78421329 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbAlC _chemical_formula_sum 'Ti2 Nb2 Al2 C2' _cell_volume 111.99839203 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91784148 1 Ti Ti1 1 0.33333351 0.66666701 0.08215846 1 Nb Nb2 1 0.33333351 0.66666701 0.40986215 1 Nb Nb3 1 0.66666672 0.33333345 0.59013778 1 Al Al4 1 0.33333351 0.66666701 0.75434030 1 Al Al5 1 0.66666672 0.33333345 0.24565963 1 C C6 1 0.00000000 0.00000000 0.49999996 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " V2Hf,agm001851782,0.9167128925006354,241.48102743008263,211.95196035649695,13.517888526258169,"# generated using pymatgen data_HfV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33900174 _cell_length_b 5.33900174 _cell_length_c 5.33900174 _cell_angle_alpha 48.78471763 _cell_angle_beta 33.95822528 _cell_angle_gamma 33.95822528 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfV2 _chemical_formula_sum 'Hf1 V2' _cell_volume 47.27900105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.00000000 0.68989211 0.68989211 1 V V2 1 0.00000000 0.31010767 0.31010767 1 " AsHf,agm002136244,0.374087618955392,192.51749881330755,157.86666272989072,0.4483828249158911,"# generated using pymatgen data_HfAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74036633 _cell_length_b 3.74036502 _cell_length_c 6.49141324 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAs _chemical_formula_sum 'Hf2 As2' _cell_volume 78.64986179 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.50000000 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 0.66666672 0.33333345 0.25000000 1 As As3 1 0.33333351 0.66666701 0.75000000 1 " TiPdPt2,agm002322100,0.1109167972935756,229.1702013519001,201.485246539012,1.0609673597270162e-122,"# generated using pymatgen data_TiPdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89594707 _cell_length_b 3.89594707 _cell_length_c 3.86522753 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPdPt2 _chemical_formula_sum 'Ti1 Pd1 Pt2' _cell_volume 58.66798346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.50000000 0.50000010 1 Pt Pt3 1 0.50000000 0.00000000 0.50000010 1 " Al2TiPd,agm001196570,0.262157714425719,270.50105649759087,216.27927970207224,0.0225040292777674,"# generated using pymatgen data_TiAl2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00378280 _cell_length_b 4.00378280 _cell_length_c 3.72239295 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Pd _chemical_formula_sum 'Ti1 Al2 Pd1' _cell_volume 59.67098908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999978 1 " HMo2ReRu,subst1448898,0.9367667851517336,259.6690811554109,188.282582176432,12.588001960615737,"# generated using pymatgen data_ReMo2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96193020 _cell_length_b 3.96193020 _cell_length_c 3.86267357 _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 60.63196561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 0.00000000 0.00000000 0.50000000 1 " B4TiNb,agm003201679,0.2790575959294259,671.0665454883947,532.8089555007552,0.1202028755566689,"# generated using pymatgen data_TiNbB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06275597 _cell_length_b 3.06275490 _cell_length_c 6.45089607 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbB4 _chemical_formula_sum 'Ti1 Nb1 B4' _cell_volume 52.40530646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.66666672 0.33333345 0.74160886 1 B B3 1 0.66666672 0.33333345 0.25839119 1 B B4 1 0.33333351 0.66666701 0.74160886 1 B B5 1 0.33333351 0.66666701 0.25839119 1 " La4Mg2,subst60802,1.4660758866229984,90.10766522551917,68.41694461264301,8.616640879772662,"# generated using pymatgen data_La2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74918875 _cell_length_b 6.74918875 _cell_length_c 6.74918875 _cell_angle_alpha 53.74622114 _cell_angle_beta 53.74622114 _cell_angle_gamma 53.74622114 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Mg _chemical_formula_sum 'La4 Mg2' _cell_volume 185.60606431 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.68557918 0.31442082 1 La La1 1 0.31442082 -0.00000000 0.68557918 1 La La2 1 0.50000000 0.50000000 0.50000000 1 La La3 1 0.68557918 0.31442082 0.00000000 1 Mg Mg4 1 0.16939650 0.16939650 0.16939650 1 Mg Mg5 1 0.83060350 0.83060350 0.83060350 1 " Ru3Pt,agm002181070,0.4654000635582804,263.1775746059129,245.44224879612835,2.248682240158556,"# generated using pymatgen data_Ru3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42777010 _cell_length_b 5.42776820 _cell_length_c 4.30335324 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru3Pt _chemical_formula_sum 'Ru6 Pt2' _cell_volume 109.79443146 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66836766 0.83418412 0.25000000 1 Ru Ru1 1 0.16581646 0.83418412 0.25000000 1 Ru Ru2 1 0.16581634 0.33163269 0.25000000 1 Ru Ru3 1 0.33163257 0.16581634 0.74999987 1 Ru Ru4 1 0.83418377 0.16581634 0.74999987 1 Ru Ru5 1 0.83418389 0.66836777 0.74999987 1 Pt Pt6 1 0.33333351 0.66666701 0.74999987 1 Pt Pt7 1 0.66666672 0.33333345 0.25000000 1 " V2WOs,agm001229934,0.3157031295496141,315.2588594106805,284.0714775588416,0.2232539551132738,"# generated using pymatgen data_V2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26991555 _cell_length_b 4.26991555 _cell_length_c 3.00982077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2OsW _chemical_formula_sum 'V2 Os1 W1' _cell_volume 54.87559041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Os Os2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.00000000 0.00000000 0.50000000 1 " ZnRu2Ta,agm002752536,0.3949660130589414,221.70964871801615,196.7759340748896,0.7793894491711393,"# generated using pymatgen data_TaZnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32416627 _cell_length_b 4.32416627 _cell_length_c 4.32416627 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnRu2 _chemical_formula_sum 'Ta1 Zn1 Ru2' _cell_volume 57.17315484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 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 " Al3Zr,agm001281172,0.214573450361041,335.2591910157843,297.6429580664004,0.0009549797844429,"# generated using pymatgen data_ZrAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26200048 _cell_length_b 5.26200048 _cell_length_c 5.26200048 _cell_angle_alpha 63.76388533 _cell_angle_beta 43.85994703 _cell_angle_gamma 43.85994703 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl3 _chemical_formula_sum 'Zr1 Al3' _cell_volume 69.02552286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999991 -0.25000009 1 Al Al2 1 -0.50000000 0.74999991 0.24999991 1 Al Al3 1 0.00000000 0.49999987 0.49999987 1 " LiSiMoOs,agm001306708,0.3162526131422579,298.86962928607903,249.65248930571008,0.1993591663247925,"# generated using pymatgen data_LiSiMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19039970 _cell_length_b 4.19039970 _cell_length_c 4.19039970 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiMoOs _chemical_formula_sum 'Li1 Si1 Mo1 Os1' _cell_volume 52.02970362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " HCrRe2Tc,subst530803,1.0808793199290714,260.58961542785687,189.55740744550997,16.01701117539314,"# generated using pymatgen data_CrRe2TcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87777108 _cell_length_b 3.87777108 _cell_length_c 3.79065291 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe2TcH _chemical_formula_sum 'Cr1 Re2 Tc1 H1' _cell_volume 57.00045923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 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 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 " ZrRu2Lu,agm001122033,0.1392951786637624,220.65064113436597,196.51586009893688,2.7003692854442725e-15,"# generated using pymatgen data_LuZrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24987462 _cell_length_b 3.24987462 _cell_length_c 6.55305368 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrRu2 _chemical_formula_sum 'Lu1 Zr1 Ru2' _cell_volume 69.21128907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Zr Zr1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76253708 1 Ru Ru3 1 0.00000000 0.00000000 0.23746277 1 " HfMoTaV,subst1674202,1.0326101113934694,198.6914088586424,175.41686960079258,13.656105548176702,"# generated using pymatgen data_HfTaVMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54639431 _cell_length_b 4.54639431 _cell_length_c 4.54639431 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaVMo _chemical_formula_sum 'Hf1 Ta1 V1 Mo1' _cell_volume 66.44867136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.75000000 0.75000000 0.75000000 1 Hf Hf2 1 0.50000000 0.50000000 0.50000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 " MoTc,subst43821,3.609795347131744,127.8081643711905,54.772461327620285,17.452118981974618,"# generated using pymatgen data_TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68681315 _cell_length_b 2.68681315 _cell_length_c 4.34323457 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.91945400 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo _chemical_formula_sum 'Tc1 Mo1' _cell_volume 29.47784693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 " NaS2Ni2,agm002166209,0.3526774913962662,286.8775818083885,226.33004705580797,0.4308613555101497,"# generated using pymatgen data_Na(NiS)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60999294 _cell_length_b 3.60999168 _cell_length_c 6.80104981 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na(NiS)2 _chemical_formula_sum 'Na1 Ni2 S2' _cell_volume 76.75719395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.50000005 1 Ni Ni1 1 0.66666672 0.33333345 0.88859960 1 Ni Ni2 1 0.33333351 0.66666701 0.11140056 1 S S3 1 0.66666672 0.33333345 0.21839634 1 S S4 1 0.33333351 0.66666701 0.78160382 1 " ScZnY,agm003160214,0.5436039279404578,180.5700359463728,151.78824229597376,2.582657165546783,"# generated using pymatgen data_YScZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30902078 _cell_length_b 6.30902078 _cell_length_c 6.30902078 _cell_angle_alpha 44.90005378 _cell_angle_beta 31.33188487 _cell_angle_gamma 31.33188487 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScZn _chemical_formula_sum 'Y1 Sc1 Zn1' _cell_volume 67.69179412 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68354607 0.68354607 1 Sc Sc1 1 0.00000000 0.97064538 0.97064538 1 Zn Zn2 1 0.00000000 0.34583537 0.34583537 1 " AlTc2,agm003160596,0.3446559251416194,295.37426062017323,258.1904112310792,0.4149835302927797,"# generated using pymatgen data_AlTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16165052 _cell_length_b 5.16165052 _cell_length_c 5.16165052 _cell_angle_alpha 47.88075666 _cell_angle_beta 33.34896194 _cell_angle_gamma 33.34896194 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTc2 _chemical_formula_sum 'Al1 Tc2' _cell_volume 41.39239440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.32981984 0.32981984 1 Tc Tc2 1 0.00000000 0.67018013 0.67018013 1 " MgCuZnZr,agm001341865,0.3445746956694636,192.10552700603765,157.8227926276939,0.2533420107127921,"# generated using pymatgen data_MgZrZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53589088 _cell_length_b 4.53589088 _cell_length_c 4.53589088 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrZnCu _chemical_formula_sum 'Mg1 Zr1 Zn1 Cu1' _cell_volume 65.98918986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 -0.50000000 1.50000000 -0.50000000 1 Zn Zn2 1 -0.75000000 2.25000000 -0.75000000 1 Cu Cu3 1 -0.25000000 0.75000000 -0.25000000 1 " LiTiRh2,agm001212698,0.3082061474561924,270.15435417171943,216.14580623742444,0.1366206165676294,"# generated using pymatgen data_LiTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14205099 _cell_length_b 4.14205099 _cell_length_c 3.05268329 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiRh2 _chemical_formula_sum 'Li1 Ti1 Rh2' _cell_volume 52.37362466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.50000027 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " Y2AgTl,agm002749840,0.3392174970422795,124.17731633299276,96.08881704159766,0.1369834317344251,"# generated using pymatgen data_Y2TlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18875578 _cell_length_b 5.18875578 _cell_length_c 5.18875578 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TlAg _chemical_formula_sum 'Y2 Tl1 Ag1' _cell_volume 98.78129003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 " SiVMnRu,agm001304890,0.2298829711085201,322.28894877319857,290.10576565601787,0.0038199610894299,"# generated using pymatgen data_MnVSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06033606 _cell_length_b 4.06033606 _cell_length_c 4.06033606 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVSiRu _chemical_formula_sum 'Mn1 V1 Si1 Ru1' _cell_volume 47.33375323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.75000000 2.25000000 -0.75000000 1 V V1 1 -0.50000000 1.50000000 -0.50000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " B2Mn,agm002137013,0.2168604805629791,601.4059735319437,500.09910431837176,0.0020317538453072,"# generated using pymatgen data_MnB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75306983 _cell_length_b 2.75306886 _cell_length_c 6.90382365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnB2 _chemical_formula_sum 'Mn2 B4' _cell_volume 45.31631342 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999992 1 Mn Mn1 1 0.33333351 0.66666701 0.24999996 1 B B2 1 0.66666672 0.33333345 0.05283517 1 B B3 1 0.33333351 0.66666701 0.94716475 1 B B4 1 0.33333351 0.66666701 0.55283513 1 B B5 1 0.66666672 0.33333345 0.44716479 1 " AsTc3,agm003162635,0.6624800058840309,231.8604692597299,207.4602075162008,6.479830966135143,"# generated using pymatgen data_Tc3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93617467 _cell_length_b 2.93617467 _cell_length_c 6.46762351 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3As _chemical_formula_sum 'Tc3 As1' _cell_volume 55.75816922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23631172 1 Tc Tc1 1 0.00000000 0.00000000 0.50000005 1 Tc Tc2 1 0.50000000 0.50000000 0.76368842 1 As As3 1 0.00000000 0.00000000 0.00000000 1 " CAlScY2,agm001610863,0.1901297988939605,292.673100272342,213.34174469685283,2.4584311197958045e-05,"# generated using pymatgen data_Y2ScAlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84187673 _cell_length_b 4.84187673 _cell_length_c 4.48546135 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScAlC _chemical_formula_sum 'Y2 Sc1 Al1 C1' _cell_volume 105.15612549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Al Al3 1 0.50000000 0.50000000 0.50000011 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " CuZrPt2,agm002209405,0.174251291248778,205.16226610289485,176.54024605726335,6.461802976923292e-07,"# generated using pymatgen data_ZrCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79871603 _cell_length_b 4.79871603 _cell_length_c 4.79871603 _cell_angle_alpha 71.59826615 _cell_angle_beta 48.86473931 _cell_angle_gamma 48.86473931 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuPt2 _chemical_formula_sum 'Zr1 Cu1 Pt2' _cell_volume 61.33319392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 0.50000010 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.75000015 0.25000015 1 Pt Pt3 1 0.50000000 0.25000015 0.75000015 1 " SiYZr,agm002317893,0.4873310493220105,234.7101495707172,195.2048650920604,2.1850880286693344,"# generated using pymatgen data_YZrSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12248466 _cell_length_b 4.12248466 _cell_length_c 7.77178641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrSi _chemical_formula_sum 'Y2 Zr2 Si2' _cell_volume 132.08057573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64984137 1 Y Y1 1 0.00000000 0.50000000 0.35015847 1 Zr Zr2 1 0.50000000 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 Si Si4 1 0.50000000 0.00000000 0.25745699 1 Si Si5 1 0.00000000 0.50000000 0.74254286 1 " ScHfW4,agm001184389,0.2513242537448516,213.0085605431009,187.1575745556308,0.0107797157020973,"# generated using pymatgen data_HfScW4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33490600 _cell_length_b 5.33490600 _cell_length_c 5.33490600 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScW4 _chemical_formula_sum 'Hf1 Sc1 W4' _cell_volume 107.36564009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 -0.87561500 1.62520500 -0.37479500 1 W W3 1 -0.37479500 1.12438500 -0.37479500 1 W W4 1 -0.37479500 1.62520500 -0.87561500 1 W W5 1 -0.37479500 1.62520500 -0.37479500 1 " HTi2,agm003200011,0.6723873150906232,278.2906518274941,206.40389799281948,6.738631530269393,"# generated using pymatgen data_Ti2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18643096 _cell_length_b 4.18643096 _cell_length_c 4.18643096 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H _chemical_formula_sum 'Ti4 H2' _cell_volume 73.37224402 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ti Ti2 1 0.25000000 0.25000000 0.75000000 1 Ti Ti3 1 0.75000000 0.75000000 0.75000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 H H5 1 0.50000000 0.50000000 0.50000000 1 " HgV4Zr,subst1344113,0.7632153740494069,250.85290165188547,220.44941874583844,9.741888632651214,"# generated using pymatgen data_ZrV4Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08405061 _cell_length_b 5.08405061 _cell_length_c 5.08405061 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrV4Hg _chemical_formula_sum 'Zr1 V4 Hg1' _cell_volume 92.92115482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.25000000 0.25000000 0.25000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.62820101 0.62820001 0.11539896 1 V V3 1 0.62820101 0.11539896 0.62820001 1 V V4 1 0.62820101 0.62820001 0.62820001 1 V V5 1 0.11539996 0.62820001 0.62820001 1 " HHfScTi2,subst910448,1.308774777979567,212.17849654419769,161.61936618944785,17.74940220025282,"# generated using pymatgen data_HfScTi2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24368720 _cell_length_b 4.24368720 _cell_length_c 4.33387020 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScTi2H _chemical_formula_sum 'Hf1 Sc1 Ti2 H1' _cell_volume 78.04815292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 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 " C2Al2TiNb3,agm003263908,0.2602277010048799,465.4143890715517,347.65605540019413,0.0327650178231914,"# generated using pymatgen data_TiNb3(AlC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07389462 _cell_length_b 3.07389355 _cell_length_c 13.83831394 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb3(AlC)2 _chemical_formula_sum 'Ti1 Nb3 Al2 C2' _cell_volume 113.23783527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41436921 1 Nb Nb1 1 0.33333351 0.66666701 0.58693269 1 Nb Nb2 1 0.33333351 0.66666701 0.91143635 1 Nb Nb3 1 0.66666672 0.33333345 0.08974505 1 Al Al4 1 0.66666672 0.33333345 0.74920163 1 Al Al5 1 0.33333351 0.66666701 0.25235143 1 C C6 1 0.00000000 0.00000000 0.49524357 1 C C7 1 0.00000000 0.00000000 0.00072001 1 " TiNb2Re,agm002244947,0.5421440829851044,258.8810947462582,232.32753286107197,3.910217182014245,"# generated using pymatgen data_TiNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50404364 _cell_length_b 4.50404364 _cell_length_c 4.50404364 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Re _chemical_formula_sum 'Ti1 Nb2 Re1' _cell_volume 64.60896305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Nb Nb2 1 -0.75000000 2.25000000 -0.75000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " LiSc2Ru,agm003189708,0.2087967931577311,298.1298166046104,229.7460186215165,0.0003877964620906,"# generated using pymatgen data_LiSc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17867277 _cell_length_b 3.17867277 _cell_length_c 7.72980743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Ru _chemical_formula_sum 'Li1 Sc2 Ru1' _cell_volume 78.10166949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Sc Sc1 1 0.00000000 0.00000000 0.19637729 1 Sc Sc2 1 0.00000000 0.00000000 0.80362279 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " CTi2InHf,agm001614386,0.2941405408194604,323.2005231252378,222.3973591723986,0.0890338804802437,"# generated using pymatgen data_HfTi2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22798355 _cell_length_b 4.22798355 _cell_length_c 4.43837224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2InC _chemical_formula_sum 'Hf1 Ti2 In1 C1' _cell_volume 79.33965354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.50000000 1 Ti Ti1 1 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " NbMoTcTa,agm001391434,0.2653114727314324,276.2381201349648,256.421338169064,0.0311902900288424,"# generated using pymatgen data_TaNbTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48775724 _cell_length_b 4.48775724 _cell_length_c 4.48775724 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbTcMo _chemical_formula_sum 'Ta1 Nb1 Tc1 Mo1' _cell_volume 63.91062611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 -0.25000000 0.75000000 -0.25000000 1 " Sc2RuRh,agm001223109,0.1657370524897296,279.1848603814005,237.36477586546533,6.37425544519994e-08,"# generated using pymatgen data_Sc2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48710363 _cell_length_b 4.48710363 _cell_length_c 3.17364763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2RuRh _chemical_formula_sum 'Sc2 Ru1 Rh1' _cell_volume 63.89853565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.49999972 1 Rh Rh3 1 0.50000000 0.50000000 0.49999972 1 " ScZnRhPd,agm001368294,0.1851138695787786,219.9261470780186,179.6316195966419,8.09375406934268e-06,"# generated using pymatgen data_ScZnPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37909361 _cell_length_b 4.37909361 _cell_length_c 4.37909361 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnPdRh _chemical_formula_sum 'Sc1 Zn1 Pd1 Rh1' _cell_volume 59.37965750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " Mn2Re,agm003203259,0.4652861241322895,313.6938721402424,270.5002904747568,2.4788992900972784,"# generated using pymatgen data_Mn2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61499691 _cell_length_b 4.61499691 _cell_length_c 4.61499691 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Re _chemical_formula_sum 'Mn4 Re2' _cell_volume 69.50231119 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37500000 0.37500000 0.37500000 1 Mn Mn1 1 0.37500000 0.37500000 0.87500000 1 Mn Mn2 1 0.37500000 0.87500000 0.37500000 1 Mn Mn3 1 0.87500000 0.37500000 0.37500000 1 Re Re4 1 1.00000000 0.00000000 1.00000000 1 Re Re5 1 0.75000000 0.75000000 0.75000000 1 " HfTaRe2,agm001146543,0.2250139263416607,219.095346597701,206.71265242073943,0.0018069094371356,"# generated using pymatgen data_HfTaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19863651 _cell_length_b 3.19863651 _cell_length_c 6.43701927 _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 65.85891760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Re Re2 1 0.00000000 0.00000000 0.75834540 1 Re Re3 1 0.00000000 0.00000000 0.24165465 1 " Ti2ZnRu,agm001115128,0.2379788820347478,282.25877050885424,239.13559319508823,0.0058182751385697,"# generated using pymatgen data_Ti2ZnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06705289 _cell_length_b 3.06705289 _cell_length_c 6.17740950 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnRu _chemical_formula_sum 'Ti2 Zn1 Ru1' _cell_volume 58.10973865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75781719 1 Ti Ti1 1 0.00000000 0.00000000 0.24218261 1 Zn Zn2 1 0.50000000 0.50000000 0.49999990 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Mg2CuRh,agm003186450,0.2187565246217767,220.33131354530468,152.15057884465523,0.000746467483479,"# generated using pymatgen data_Mg2CuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31490567 _cell_length_b 4.31490567 _cell_length_c 3.15880005 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CuRh _chemical_formula_sum 'Mg2 Cu1 Rh1' _cell_volume 58.81183720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Mg Mg1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.49999986 1 Rh Rh3 1 0.50000000 0.50000000 0.49999986 1 " Zr3Pb,agm002194267,1.0800723107200343,153.2552576686941,124.0730487582623,10.413034226621765,"# generated using pymatgen data_Zr3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61522583 _cell_length_b 5.61522583 _cell_length_c 5.61522583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Pb _chemical_formula_sum 'Zr6 Pb2' _cell_volume 177.05234440 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Zr Zr1 1 0.50000000 0.75000000 0.00000000 1 Zr Zr2 1 0.25000000 0.00000000 0.50000000 1 Zr Zr3 1 0.75000000 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.25000000 1 Zr Zr5 1 0.00000000 0.50000000 0.75000000 1 Pb Pb6 1 0.50000000 0.50000000 0.50000000 1 Pb Pb7 1 0.00000000 0.00000000 0.00000000 1 " Cr4RuOs,agm003204437,0.5754675747617939,347.08060810908074,309.11404578206884,6.371327303822514,"# generated using pymatgen data_Cr4OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65969403 _cell_length_b 4.65969403 _cell_length_c 4.65969403 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4OsRu _chemical_formula_sum 'Cr4 Os1 Ru1' _cell_volume 71.54136215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37517140 1.62482860 -0.37517140 1 Cr Cr1 1 -0.37517140 1.62482860 -0.87448580 1 Cr Cr2 1 -0.37517140 1.12551420 -0.37517140 1 Cr Cr3 1 -0.87448580 1.62482860 -0.37517140 1 Os Os4 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " Ti3Sn,agm002190808,1.1274922666757368,201.05968320903477,151.61865035171758,13.616548033926524,"# generated using pymatgen data_Ti3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17874248 _cell_length_b 5.17874248 _cell_length_c 5.17874248 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Sn _chemical_formula_sum 'Ti6 Sn2' _cell_volume 138.89062955 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Ti Ti1 1 0.50000000 0.75000000 0.00000000 1 Ti Ti2 1 0.25000000 0.00000000 0.50000000 1 Ti Ti3 1 0.75000000 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.25000000 1 Ti Ti5 1 0.00000000 0.50000000 0.75000000 1 Sn Sn6 1 0.50000000 0.50000000 0.50000000 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " P2ScZr,agm003186652,0.3513195374182379,322.7437126548603,259.1201126232751,0.4797278787751169,"# generated using pymatgen data_ZrScP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43804359 _cell_length_b 6.43804324 _cell_length_c 6.43804359 _cell_angle_alpha 33.32526652 _cell_angle_beta 33.32528220 _cell_angle_gamma 33.32526652 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScP2 _chemical_formula_sum 'Zr1 Sc1 P2' _cell_volume 71.71387552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 0.49999979 0.49999979 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.25078201 0.25078201 0.25078201 1 P P3 1 0.74921760 0.74921760 0.74921760 1 " V2TcW,agm001229928,0.2338180255502808,328.6150591752637,296.02881605182563,0.0053042202218707,"# generated using pymatgen data_V2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27175073 _cell_length_b 4.27175073 _cell_length_c 3.01633873 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcW _chemical_formula_sum 'V2 Tc1 W1' _cell_volume 55.04170972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.50000000 0.50000000 0.50000014 1 W W3 1 0.00000000 0.00000000 0.50000014 1 " GaZrRu2,agm001206937,0.2889410034348213,224.51111174361915,199.56741157614533,0.0662039299864481,"# generated using pymatgen data_ZrGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31229418 _cell_length_b 4.31229418 _cell_length_c 3.23104247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaRu2 _chemical_formula_sum 'Zr1 Ga1 Ru2' _cell_volume 60.08408148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999973 1 Ga Ga1 1 0.00000000 0.00000000 0.49999973 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Cr4MoV,subst1327750,1.1190155836862716,261.01677834039424,229.3225985928262,20.156246574913617,"# generated using pymatgen data_VCr4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72688903 _cell_length_b 4.72688903 _cell_length_c 4.72688903 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr4Mo _chemical_formula_sum 'V1 Cr4 Mo1' _cell_volume 74.68118887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62519016 0.62518916 0.12443052 1 Cr Cr1 1 0.62519016 0.12443052 0.62518916 1 Cr Cr2 1 0.62519016 0.62518916 0.62518916 1 Cr Cr3 1 0.12443152 0.62518916 0.62518916 1 Mo Mo4 1 0.25000000 0.25000000 0.25000000 1 V V5 1 0.00000000 0.00000000 0.00000000 1 " Cr4RuTc,subst519124,0.7598091678618742,300.86872561953123,269.91759818254,11.798518355939624,"# generated using pymatgen data_Cr4TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67578806 _cell_length_b 4.67578806 _cell_length_c 4.67578806 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4TcRu _chemical_formula_sum 'Cr4 Tc1 Ru1' _cell_volume 72.28521137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12306657 0.62564481 0.62564481 1 Cr Cr1 1 0.62564481 0.62564481 0.62564481 1 Cr Cr2 1 0.62564481 0.12306657 0.62564481 1 Cr Cr3 1 0.62564481 0.62564481 0.12306657 1 Ru Ru4 1 0.25000000 0.25000000 0.25000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " Mg3Al,agm002159922,0.3596337959364598,267.02751741765303,234.48743234869377,0.5117431662171565,"# generated using pymatgen data_Mg3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26170902 _cell_length_b 5.26170902 _cell_length_c 5.26170902 _cell_angle_alpha 72.92821456 _cell_angle_beta 49.70037327 _cell_angle_gamma 49.70037327 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Al _chemical_formula_sum 'Mg3 Al1' _cell_volume 82.76176711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999984 0.49999984 1 Mg Mg1 1 0.50000000 0.74999974 0.24999974 1 Mg Mg2 1 0.50000000 0.24999974 0.74999974 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Si2Co2Zr,agm002946142,0.2073057901972005,358.9653049532384,288.3640716347798,0.0004073966619626,"# generated using pymatgen data_Zr(CoSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46292901 _cell_length_b 5.46292901 _cell_length_c 5.46292901 _cell_angle_alpha 57.26942906 _cell_angle_beta 39.61515435 _cell_angle_gamma 39.61515435 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(CoSi)2 _chemical_formula_sum 'Zr1 Co2 Si2' _cell_volume 65.72427680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 0.75000000 0.25000000 1 Co Co2 1 0.50000000 0.25000000 -0.25000000 1 Si Si3 1 0.00000000 0.62217785 0.62217785 1 Si Si4 1 0.00000000 0.37782219 0.37782219 1 " CNiRh2Cd,agm001633494,0.2300752602929006,307.6284816404139,198.2273619324659,0.0026531689738401,"# generated using pymatgen data_CdNiRh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04861205 _cell_length_b 4.04861205 _cell_length_c 3.83238378 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdNiRh2C _chemical_formula_sum 'Cd1 Ni1 Rh2 C1' _cell_volume 62.81759722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.50000011 1 Ni Ni1 1 0.00000000 0.00000000 0.50000011 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " HRu,agm002084666,0.9830212218288464,361.7225716276384,217.70567829563984,15.885010299898475,"# generated using pymatgen data_HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80535677 _cell_length_b 2.80535579 _cell_length_c 4.56422850 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HRu _chemical_formula_sum 'H2 Ru2' _cell_volume 31.10813733 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.66666672 0.33333345 0.25000003 1 Ru Ru3 1 0.33333351 0.66666701 0.75000003 1 " Sc2ZnRh,agm003192954,0.3739874257062304,214.9977184608912,168.10444639721064,0.47681078863669,"# generated using pymatgen data_Sc2ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51729372 _cell_length_b 4.51729372 _cell_length_c 3.33140474 _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 67.98045379 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.50000000 0.50000000 0.49999986 1 Rh Rh3 1 0.00000000 0.00000000 0.49999986 1 " AlTi2Au,agm001197791,0.4667733268183294,251.13402299245087,206.84362788634417,1.9239362164155047,"# generated using pymatgen data_Ti2AlAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89118660 _cell_length_b 3.89118660 _cell_length_c 4.17177228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlAu _chemical_formula_sum 'Ti2 Al1 Au1' _cell_volume 63.16619376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.50000000 0.50000000 0.50000019 1 Au Au3 1 0.00000000 0.00000000 0.50000019 1 " MoOs5,agm003203953,0.4271084403041753,248.78519907575568,234.1251139166269,1.4222440323669865,"# generated using pymatgen data_MoOs5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74708363 _cell_length_b 4.74708197 _cell_length_c 4.33507000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs5 _chemical_formula_sum 'Mo1 Os5' _cell_volume 84.60193772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Os Os1 1 0.66123740 0.00000000 0.00000000 1 Os Os2 1 0.33876267 0.33876274 0.00000000 1 Os Os3 1 0.00000016 0.66123772 0.00000000 1 Os Os4 1 0.66666672 0.33333345 0.50000000 1 Os Os5 1 0.33333351 0.66666701 0.50000000 1 " NbTaW,agm001839647,0.5270307089992634,214.1030779890719,179.01482853593447,2.723847757006231,"# generated using pymatgen data_TaNbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37189430 _cell_length_b 5.37189430 _cell_length_c 5.37189430 _cell_angle_alpha 50.16439833 _cell_angle_beta 34.88581691 _cell_angle_gamma 34.88581691 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbW _chemical_formula_sum 'Ta1 Nb1 W1' _cell_volume 50.46157885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00408487 0.00408487 1 Nb Nb1 1 0.00000000 0.32894231 0.32894231 1 W W2 1 0.00000000 0.66697265 0.66697265 1 " HNiZn,agm001265600,0.3286306394192246,635.3900231904846,266.66850876733764,0.2956888287570884,"# generated using pymatgen data_ZnNiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72360206 _cell_length_b 2.72360111 _cell_length_c 4.08416658 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiH _chemical_formula_sum 'Zn1 Ni1 H1' _cell_volume 26.23742355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.02609416 1 Ni Ni1 1 0.33333351 0.66666701 0.54467165 1 H H2 1 0.66666672 0.33333345 0.42923438 1 " ZnRe,agm003190852,0.4143692803164423,210.39255011307156,192.9109433554574,0.9998461499611946,"# generated using pymatgen data_ZnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76306387 _cell_length_b 2.76306290 _cell_length_c 8.62031441 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRe _chemical_formula_sum 'Zn2 Re2' _cell_volume 56.99481955 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.12344361 1 Zn Zn1 1 0.66666672 0.33333345 0.87655642 1 Re Re2 1 0.33333351 0.66666701 0.61933401 1 Re Re3 1 0.66666672 0.33333345 0.38066602 1 " HfMo2Ti,subst1674851,2.0535690440170584,156.61195924685683,121.2272653176956,21.49943674153684,"# generated using pymatgen data_HfTiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21732388 _cell_length_b 3.21732388 _cell_length_c 6.40067185 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiMo2 _chemical_formula_sum 'Hf1 Ti1 Mo2' _cell_volume 66.25446138 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76652720 1 Mo Mo1 1 0.00000000 0.00000000 0.23347280 1 Hf Hf2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 " CrRhTa2,agm003177138,0.6797684634021667,200.8063413630697,155.34887330029488,5.214366266484417,"# generated using pymatgen data_Ta2CrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09306989 _cell_length_b 3.09306989 _cell_length_c 6.24566281 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrRh _chemical_formula_sum 'Ta2 Cr1 Rh1' _cell_volume 59.75276408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76480975 1 Ta Ta1 1 0.00000000 0.00000000 0.23519005 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999990 1 " PTiLa,agm001007242,0.3398633846017392,263.63679211031865,166.0302235868894,0.2403661796835536,"# generated using pymatgen data_LaTiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82961683 _cell_length_b 3.82961683 _cell_length_c 9.20228584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTiP _chemical_formula_sum 'La2 Ti2 P2' _cell_volume 134.96040248 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.81503642 1 La La1 1 0.50000000 0.00000000 0.18496375 1 Ti Ti2 1 0.50000000 0.50000000 0.50000008 1 Ti Ti3 1 0.00000000 0.00000000 0.50000008 1 P P4 1 0.00000000 0.50000000 0.32008947 1 P P5 1 0.50000000 0.00000000 0.67991070 1 " V3CrTc2,agm003439791,0.3236162498282227,339.959072238826,311.38659668120954,0.3031862073813824,"# generated using pymatgen data_V3CrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95280565 _cell_length_b 2.95280565 _cell_length_c 8.87200871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3CrTc2 _chemical_formula_sum 'V3 Cr1 Tc2' _cell_volume 77.35558681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65997581 1 V V2 1 0.00000000 0.00000000 0.34002422 1 Cr Cr3 1 0.50000000 0.50000000 0.50000000 1 Tc Tc4 1 0.50000000 0.50000000 0.83017157 1 Tc Tc5 1 0.50000000 0.50000000 0.16982846 1 " Nb6RhW,agm003768050,0.7120884339774199,221.93794738065588,201.4670158911424,7.563460368604501,"# generated using pymatgen data_Nb6RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14203240 _cell_length_b 5.14203240 _cell_length_c 5.14203240 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6RhW _chemical_formula_sum 'Nb6 Rh1 W1' _cell_volume 135.95789300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25032290 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.74967720 1 Nb Nb2 1 0.00000000 0.74967720 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.25032290 1 Nb Nb4 1 0.74967720 0.50000000 0.00000000 1 Nb Nb5 1 0.00000000 0.25032290 0.50000000 1 Rh Rh6 1 0.50000000 0.50000000 0.50000000 1 W W7 1 0.00000000 0.00000000 0.00000000 1 " RuHf2Re,agm001221880,0.2647340368061427,211.95266994356675,201.08242250599844,0.0237741736648487,"# generated using pymatgen data_Hf2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56886839 _cell_length_b 4.56886839 _cell_length_c 3.21254498 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ReRu _chemical_formula_sum 'Hf2 Re1 Ru1' _cell_volume 67.06045777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000014 1 Ru Ru3 1 0.00000000 0.00000000 0.50000014 1 " CrNb2Os,agm002666256,0.1951651205496368,299.7788618518644,274.6212749563708,7.293812269486822e-05,"# generated using pymatgen data_Nb2CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40279297 _cell_length_b 4.40279297 _cell_length_c 4.40279297 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrOs _chemical_formula_sum 'Nb2 Cr1 Os1' _cell_volume 60.34896089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " LiAl5,agm003203394,0.4934644128756578,321.6626789797027,277.2913469149623,3.266149960138113,"# generated using pymatgen data_LiAl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79116371 _cell_length_b 2.79116371 _cell_length_c 12.49746620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl5 _chemical_formula_sum 'Li1 Al5' _cell_volume 97.36269565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83274299 1 Al Al2 1 0.00000000 0.00000000 0.16725699 1 Al Al3 1 0.50000000 0.50000000 0.66828189 1 Al Al4 1 0.50000000 0.50000000 0.33171807 1 Al Al5 1 0.00000000 0.00000000 0.49999998 1 " ScZr,agm002184965,0.743958249795318,185.38642767815648,161.08798040216251,6.720606992761565,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22395869 _cell_length_b 3.22395757 _cell_length_c 5.08098147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc _chemical_formula_sum 'Zr1 Sc1' _cell_volume 45.73587355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Sc Sc1 1 0.66666672 0.33333345 0.00000000 1 " Al5TiNi2,agm002134291,0.1661599941244341,336.23778273321994,286.22844830503107,8.907124503112247e-08,"# generated using pymatgen data_TiAl5Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63941303 _cell_length_b 7.63941303 _cell_length_c 7.63941303 _cell_angle_alpha 42.45126275 _cell_angle_beta 29.66594217 _cell_angle_gamma 29.66594217 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl5Ni2 _chemical_formula_sum 'Ti1 Al5 Ni2' _cell_volume 108.94776096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 0.49999992 1 Al Al2 1 0.50000000 0.14341884 -0.35658116 1 Al Al3 1 -0.50000000 0.64341884 0.14341884 1 Al Al4 1 -0.50000000 0.85658108 0.35658108 1 Al Al5 1 0.50000000 0.35658108 -0.14341892 1 Ni Ni6 1 0.00000000 0.24161725 0.24161725 1 Ni Ni7 1 0.00000000 0.75838258 0.75838258 1 " SiCo2Ga,agm001120408,0.2096372052149495,306.01827564400674,262.7186088985448,0.0004889662631889,"# generated using pymatgen data_GaCo2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66033999 _cell_length_b 2.66033999 _cell_length_c 6.19122569 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCo2Si _chemical_formula_sum 'Ga1 Co2 Si1' _cell_volume 43.81783551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Co Co1 1 0.00000000 0.00000000 0.77833099 1 Co Co2 1 0.00000000 0.00000000 0.22166884 1 Si Si3 1 0.50000000 0.50000000 0.00000000 1 " Li4P2Y,agm002219548,0.24765347241613,396.0719916045684,326.4964613630938,0.0150831254345779,"# generated using pymatgen data_Li4YP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77695631 _cell_length_b 7.77695587 _cell_length_c 7.77695631 _cell_angle_alpha 30.32259142 _cell_angle_beta 30.32255826 _cell_angle_gamma 30.32259142 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4YP2 _chemical_formula_sum 'Li4 Y1 P2' _cell_volume 106.24779909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.57243622 0.57243811 0.57243622 1 Li Li1 1 0.85998534 0.85998818 0.85998534 1 Li Li2 1 0.42756254 0.42756396 0.42756254 1 Li Li3 1 0.14001342 0.14001388 0.14001342 1 Y Y4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 0.25474461 0.25474546 0.25474461 1 P P6 1 0.74525418 0.74525665 0.74525418 1 " Os2RuTiV2,subst746815,0.6800624317557576,258.35993310223074,224.92224236693093,7.533928382678563,"# generated using pymatgen data_TiV2Os2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00184445 _cell_length_b 4.23051361 _cell_length_c 6.77110120 _cell_angle_alpha 71.79944698 _cell_angle_beta 90.00000079 _cell_angle_gamma 89.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Os2Ru _chemical_formula_sum 'Ti1 V2 Os2 Ru1' _cell_volume 81.68645235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1.00000000 1.00000000 1 V V1 1 0.99999988 0.33005494 0.33989696 1 V V2 1 0.00000012 0.66994606 0.66010304 1 Os Os3 1 0.50000002 0.83352441 0.33293885 1 Os Os4 1 0.49999998 0.16647559 0.66706115 1 Ru Ru5 1 0.50000000 0.50000000 -0.00000000 1 " Ti3Mn2Ni,agm002383807,0.3746453835201594,299.19180653145014,263.1304757965603,0.7540567304725994,"# generated using pymatgen data_Ti3Mn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95772752 _cell_length_b 2.95772752 _cell_length_c 8.78432948 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn2Ni _chemical_formula_sum 'Ti3 Mn2 Ni1' _cell_volume 76.84665050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67446389 1 Ti Ti2 1 0.00000000 0.00000000 0.32553611 1 Mn Mn3 1 0.50000000 0.50000000 0.82838504 1 Mn Mn4 1 0.50000000 0.50000000 0.17161496 1 Ni Ni5 1 0.50000000 0.50000000 0.50000000 1 " Mo2WRe,agm003185886,0.717643748027895,234.9157022161241,216.91531128239876,8.29221263051144,"# generated using pymatgen data_ReMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17945646 _cell_length_b 5.17945646 _cell_length_c 5.17945646 _cell_angle_alpha 50.46599475 _cell_angle_beta 62.97067651 _cell_angle_gamma 35.12384150 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2W _chemical_formula_sum 'Re1 Mo2 W1' _cell_volume 60.96627784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49843395 0.00000000 0.49843395 1 Mo Mo1 1 0.00122927 0.00000000 0.00122927 1 Mo Mo2 1 0.25189957 0.50000000 0.75189957 1 W W3 1 0.74843724 0.49999979 0.24843745 1 " TiVTcOs,agm001294989,0.1445225324329756,333.6924395017711,306.4913092158261,7.451956110845568e-13,"# generated using pymatgen data_TiVTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27629606 _cell_length_b 4.27629606 _cell_length_c 4.27629606 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVTcOs _chemical_formula_sum 'Ti1 V1 Tc1 Os1' _cell_volume 55.29531015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " CoRe2Tc,subst508633,0.6058093140724985,238.12457776046793,221.32479549126057,5.352722394037327,"# generated using pymatgen data_CoRe2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76831831 _cell_length_b 3.76829207 _cell_length_c 3.74635563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoRe2Tc _chemical_formula_sum 'Co1 Re2 Tc1' _cell_volume 53.19871447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Tc Tc3 1 0.50000000 0.00000000 0.50000000 1 " PPdLa,agm002178783,0.2267658805990086,207.4385308835409,170.29202519010184,0.0017324009961123,"# generated using pymatgen data_LaPPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22931654 _cell_length_b 4.22931506 _cell_length_c 7.88976041 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPPd _chemical_formula_sum 'La2 P2 Pd2' _cell_volume 122.21784631 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999989 1 P P2 1 0.33333351 0.66666701 0.24999997 1 P P3 1 0.66666672 0.33333345 0.74999987 1 Pd Pd4 1 0.33333351 0.66666701 0.74999987 1 Pd Pd5 1 0.66666672 0.33333345 0.24999997 1 " HMgScZr2,agm001615829,0.6212599773615425,276.80758020122715,179.7858560367196,4.718758207473218,"# generated using pymatgen data_MgZr2ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43946234 _cell_length_b 4.43946234 _cell_length_c 4.50398104 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2ScH _chemical_formula_sum 'Mg1 Zr2 Sc1 H1' _cell_volume 88.76817804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.50000020 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ScRuPdIn,agm001312428,0.1115408464180588,238.52742326794623,204.1343064892872,4.882697570795733e-107,"# generated using pymatgen data_ScInPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52474092 _cell_length_b 4.52474092 _cell_length_c 4.52474092 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScInPdRu _chemical_formula_sum 'Sc1 In1 Pd1 Ru1' _cell_volume 65.50374859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " ScRu2Lu,agm003162724,0.3774190079628363,210.13461624980224,188.6091814812118,0.5664043692088789,"# generated using pymatgen data_LuScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56094105 _cell_length_b 4.56094105 _cell_length_c 4.56094105 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuScRu2 _chemical_formula_sum 'Lu1 Sc1 Ru2' _cell_volume 67.08854616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 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 " Zn3Nb,agm003187696,0.1881394265978736,237.6118391965166,214.8930776554714,1.7291012883279226e-05,"# generated using pymatgen data_NbZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87610399 _cell_length_b 3.87610399 _cell_length_c 3.87610399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn3 _chemical_formula_sum 'Nb1 Zn3' _cell_volume 58.23529218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.00000000 0.50000000 1 Zn Zn2 1 0.00000000 0.50000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " Cr2GaRe,subst621646,0.5214846076979791,266.41974575054286,217.88209721859755,3.1883172522081984,"# generated using pymatgen data_Cr2GaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01901410 _cell_length_b 4.10202026 _cell_length_c 4.10202026 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2GaRe _chemical_formula_sum 'Cr2 Ga1 Re1' _cell_volume 50.79965260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.50000000 0.00000000 0.00000000 1 Cr Cr2 1 0.00000000 0.00000000 0.50000000 1 Cr Cr3 1 0.00000000 0.50000000 0.00000000 1 " Lu,agm002159527,0.5874644643732563,110.14778901202638,99.08149378720972,2.1812270841170154,"# generated using pymatgen data_Lu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38834389 _cell_length_b 3.38834271 _cell_length_c 10.88442790 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu _chemical_formula_sum Lu4 _cell_volume 108.22086455 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Lu Lu1 1 0.00000000 0.00000000 0.49999997 1 Lu Lu2 1 0.33333351 0.66666701 0.74999995 1 Lu Lu3 1 0.66666672 0.33333345 0.24999998 1 " Mn4TcZr,subst234721,0.9396306844951432,252.61761286268552,226.7008687355644,15.082063104967668,"# generated using pymatgen data_ZrMn4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74983799 _cell_length_b 4.74983799 _cell_length_c 4.74983799 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMn4Tc _chemical_formula_sum 'Zr1 Mn4 Tc1' _cell_volume 75.77420546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11954852 0.62681716 0.62681716 1 Mn Mn1 1 0.62681716 0.62681716 0.62681716 1 Mn Mn2 1 0.62681716 0.11954852 0.62681716 1 Mn Mn3 1 0.62681716 0.62681716 0.11954852 1 Tc Tc4 1 0.25000000 0.25000000 0.25000000 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 " Ti3Zn2Mo,agm003435808,0.4649778004626581,248.89576428869745,200.53774592842328,1.8339990820070724,"# generated using pymatgen data_Ti3Zn2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18246538 _cell_length_b 3.18246538 _cell_length_c 9.00115460 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Zn2Mo _chemical_formula_sum 'Ti3 Zn2 Mo1' _cell_volume 91.16446702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65938687 1 Ti Ti2 1 0.00000000 0.00000000 0.34061320 1 Zn Zn3 1 0.50000000 0.50000000 0.83229286 1 Zn Zn4 1 0.50000000 0.50000000 0.16770721 1 Mo Mo5 1 0.50000000 0.50000000 0.50000004 1 " AlSc,agm003186023,0.2019707438913919,264.85328713859155,207.21486921874904,0.0001480377743535,"# generated using pymatgen data_ScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34381310 _cell_length_b 3.34381310 _cell_length_c 3.34381310 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl _chemical_formula_sum 'Sc1 Al1' _cell_volume 37.38746197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50081200 0.50081200 0.49837200 1 Al Al1 1 0.00081200 0.00081200 -0.00162400 1 " H6Li2CoZn,agm004930402,0.3694770329190855,1023.8814291007972,492.828884028383,1.293255406910464,"# generated using pymatgen data_Li2ZnCoH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53948159 _cell_length_b 4.53948001 _cell_length_c 4.57637850 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ZnCoH6 _chemical_formula_sum 'Li2 Zn1 Co1 H6' _cell_volume 81.67043798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.13637207 1 Li Li1 1 0.33333351 0.66666701 0.86362773 1 Zn Zn2 1 0.00000000 0.00000000 0.49999990 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.83559095 0.67118189 0.80499054 1 H H5 1 0.83559087 0.16440934 0.80499054 1 H H6 1 0.32881857 0.16440934 0.80499054 1 H H7 1 0.16440936 0.83559112 0.19500926 1 H H8 1 0.67118176 0.83559112 0.19500926 1 H H9 1 0.16440928 0.32881857 0.19500926 1 " MgNbPd2,agm001148065,0.3048422417266136,221.9581716579744,202.2105053061366,0.1151545407888054,"# generated using pymatgen data_MgNbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87995594 _cell_length_b 2.87995594 _cell_length_c 7.51910416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbPd2 _chemical_formula_sum 'Mg1 Nb1 Pd2' _cell_volume 62.36454924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.50000000 0.49999992 1 Pd Pd2 1 0.00000000 0.00000000 0.75495649 1 Pd Pd3 1 0.00000000 0.00000000 0.24504336 1 " TiVRe2,agm001229258,0.2520620786871954,305.98110615571227,264.3871766587276,0.0158988825165911,"# generated using pymatgen data_TiVRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30128676 _cell_length_b 4.30128676 _cell_length_c 3.04544007 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVRe2 _chemical_formula_sum 'Ti1 V1 Re2' _cell_volume 56.34389311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.50000000 1 Re Re2 1 0.00000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.00000000 0.00000000 1 " NaAlGa3,agm003712584,0.3953778836452964,208.79660306310484,148.17212163311905,0.5915735812373766,"# generated using pymatgen data_NaAlGa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36800537 _cell_length_b 6.36800537 _cell_length_c 6.36800537 _cell_angle_alpha 55.66851024 _cell_angle_beta 38.55685981 _cell_angle_gamma 38.55685981 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAlGa3 _chemical_formula_sum 'Na1 Al1 Ga3' _cell_volume 99.56742712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.01197859 0.01197859 1 Al Al1 1 0.00000000 0.63030523 0.63030523 1 Ga Ga2 1 -0.50000000 0.76993174 0.26993174 1 Ga Ga3 1 0.50000000 0.26993174 -0.23006826 1 Ga Ga4 1 0.00000000 0.40810794 0.40810794 1 " Sc2YRu,agm003184422,0.6118654510407674,159.7090343146881,122.48295326067164,3.06642521336167,"# generated using pymatgen data_YSc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22214997 _cell_length_b 3.22214997 _cell_length_c 8.35188038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc2Ru _chemical_formula_sum 'Y1 Sc2 Ru1' _cell_volume 86.71131352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 0.68069124 1 Sc Sc2 1 0.00000000 0.00000000 0.31930868 1 Ru Ru3 1 0.50000000 0.50000000 0.49999996 1 " TiRh2Lu,agm001116670,0.7151171314394245,155.3948722445274,101.3560971080218,3.8759886166352464,"# generated using pymatgen data_LuTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11868894 _cell_length_b 3.11868894 _cell_length_c 6.70080571 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTiRh2 _chemical_formula_sum 'Lu1 Ti1 Rh2' _cell_volume 65.17351538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.78030236 1 Rh Rh3 1 0.00000000 0.00000000 0.21969760 1 " PNiZr,agm003277694,0.4424955808230265,272.7446864998782,242.7959626120625,1.7607817090095317,"# generated using pymatgen data_ZrNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71935693 _cell_length_b 3.71935563 _cell_length_c 7.22329615 _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 'Zr2 Ni2 P2' _cell_volume 86.53694650 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.33333351 0.66666701 0.24999995 1 Ni Ni3 1 0.66666672 0.33333345 0.74999985 1 P P4 1 0.66666672 0.33333345 0.24999995 1 P P5 1 0.33333351 0.66666701 0.74999985 1 " Ti3ZnMo2,agm003435807,0.8746796340182664,235.7585573915282,198.25461818368203,11.622184064611844,"# generated using pymatgen data_Ti3ZnMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18376134 _cell_length_b 3.18376134 _cell_length_c 9.08068269 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3ZnMo2 _chemical_formula_sum 'Ti3 Zn1 Mo2' _cell_volume 92.04485310 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67557253 1 Ti Ti2 1 0.00000000 0.00000000 0.32442761 1 Zn Zn3 1 0.50000000 0.50000000 0.50000007 1 Mo Mo4 1 0.50000000 0.50000000 0.82722767 1 Mo Mo5 1 0.50000000 0.50000000 0.17277247 1 " Nb3Tc,agm001828973,0.385506843410942,254.34662365173128,225.68367070090363,0.7733515358256158,"# generated using pymatgen data_Nb3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53172703 _cell_length_b 4.53172703 _cell_length_c 3.21143555 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Tc _chemical_formula_sum 'Nb3 Tc1' _cell_volume 65.95180636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Nb Nb1 1 0.00000000 0.50000000 0.50000014 1 Nb Nb2 1 0.50000000 0.00000000 0.50000014 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " Cr4NbW,agm001173535,1.26753277018372,244.9703827908524,205.88570443916845,21.52773072864839,"# generated using pymatgen data_NbCr4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80941772 _cell_length_b 4.80941772 _cell_length_c 4.80941772 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr4W _chemical_formula_sum 'Nb1 Cr4 W1' _cell_volume 78.66154988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00509170 0.70201510 -0.41333990 1 Cr Cr1 1 0.14229880 1.27191480 -0.55005180 1 Cr Cr2 1 0.22695240 1.18726120 -1.04344900 1 Cr Cr3 1 -0.34125010 1.40148130 -0.67961830 1 Cr Cr4 1 0.01273230 1.75546370 -1.03360070 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " LiRh2W,agm003192697,0.7410318727367539,182.01158435217025,130.58686888990633,5.427992991498387,"# generated using pymatgen data_LiRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88134132 _cell_length_b 2.88134132 _cell_length_c 6.33672940 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRh2W _chemical_formula_sum 'Li1 Rh2 W1' _cell_volume 52.60833746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Rh Rh1 1 0.00000000 0.00000000 0.73265613 1 Rh Rh2 1 0.00000000 0.00000000 0.26734396 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " MoTcHfW,agm001391186,0.28700905980551,254.2103016035786,230.14503580303037,0.0710240097367681,"# generated using pymatgen data_HfTcMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48989197 _cell_length_b 4.48989197 _cell_length_c 4.48989197 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTcMoW _chemical_formula_sum 'Hf1 Tc1 Mo1 W1' _cell_volume 64.00187200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " LiCu2Zn,agm002157577,0.2399972330942657,285.95884449802264,205.7151070027832,0.0057681600552011,"# generated using pymatgen data_LiZnCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04163393 _cell_length_b 4.04163393 _cell_length_c 4.04163393 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnCu2 _chemical_formula_sum 'Li1 Zn1 Cu2' _cell_volume 46.68269569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu3 1 -0.75000000 2.25000000 -0.75000000 1 " GeNb6Sn,subst37862,1.4768272357491965,183.16230455642577,148.05032488459332,18.68369882341132,"# generated using pymatgen data_Nb6SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18315970 _cell_length_b 5.18315970 _cell_length_c 5.18315970 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SnGe _chemical_formula_sum 'Nb6 Sn1 Ge1' _cell_volume 139.24633456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75747053 1 Nb Nb1 1 0.50000000 0.24252947 0.00000000 1 Nb Nb2 1 0.75747053 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24252947 1 Nb Nb4 1 0.50000000 0.75747053 0.00000000 1 Nb Nb5 1 0.24252947 0.00000000 0.50000000 1 Sn Sn6 1 0.50000000 0.50000000 0.50000000 1 Ge Ge7 1 0.00000000 0.00000000 0.00000000 1 " ScNiZnRh,agm001355948,0.1849838180035611,230.0689654096804,191.5171587391959,8.4079928916172e-06,"# generated using pymatgen data_ScZnNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28173409 _cell_length_b 4.28173409 _cell_length_c 4.28173409 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnNiRh _chemical_formula_sum 'Sc1 Zn1 Ni1 Rh1' _cell_volume 55.50653031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zn Zn1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " CNNbTa,agm003184845,0.921805938477693,375.4713033706298,242.10276193078417,15.773908424497575,"# generated using pymatgen data_TaNbCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42938633 _cell_length_b 5.42938523 _cell_length_c 5.42938633 _cell_angle_alpha 33.45927073 _cell_angle_beta 33.45927850 _cell_angle_gamma 33.45927073 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbCN _chemical_formula_sum 'Ta1 Nb1 C1 N1' _cell_volume 43.32819829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25556710 0.25556787 0.25556710 1 Nb Nb1 1 0.74332139 0.74332362 0.74332139 1 C C2 1 0.99850605 0.99850905 0.99850605 1 N N3 1 0.50260405 0.50260556 0.50260405 1 " ReOs3,agm003165105,0.4363089185734587,239.32445561363213,230.25393019793748,1.5565933997598602,"# generated using pymatgen data_ReOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73642720 _cell_length_b 2.73642625 _cell_length_c 8.65260745 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReOs3 _chemical_formula_sum 'Re1 Os3' _cell_volume 56.11064082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 Os Os1 1 0.00000000 0.00000000 0.75077070 1 Os Os2 1 0.00000000 0.00000000 0.24922927 1 Os Os3 1 0.33333351 0.66666701 0.00000000 1 " Ti2MoRu,agm001115149,0.4604304640540662,271.02739308148114,242.90249593180425,2.121952237655868,"# generated using pymatgen data_Ti2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06981202 _cell_length_b 3.06981202 _cell_length_c 6.24446119 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoRu _chemical_formula_sum 'Ti2 Mo1 Ru1' _cell_volume 58.84621516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75577093 1 Ti Ti1 1 0.00000000 0.00000000 0.24422931 1 Mo Mo2 1 0.50000000 0.50000000 0.50000015 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " ZnZrPd2,agm002359845,0.286116372016194,185.9673537108792,160.469571151576,0.047887240872402,"# generated using pymatgen data_ZrZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79561521 _cell_length_b 4.79561521 _cell_length_c 4.79561521 _cell_angle_alpha 72.85043835 _cell_angle_beta 49.65162330 _cell_angle_gamma 49.65162330 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnPd2 _chemical_formula_sum 'Zr1 Zn1 Pd2' _cell_volume 62.57510916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.50000000 0.75000005 0.25000005 1 Pd Pd3 1 0.50000000 0.25000005 -0.24999995 1 " Ni2Tc,agm003273884,0.1850021185789777,276.3277597207987,254.7621673374576,1.1222595264340854e-05,"# generated using pymatgen data_TcNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00588523 _cell_length_b 4.00588383 _cell_length_c 2.47435118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNi2 _chemical_formula_sum 'Tc1 Ni2' _cell_volume 34.38656316 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999968 1 Ni Ni1 1 0.33333351 0.66666701 0.00000000 1 Ni Ni2 1 0.66666672 0.33333345 0.00000000 1 " YRh2Sn,agm001231413,0.3785720269289575,163.32401320800983,139.19255494779696,0.4263706633159393,"# generated using pymatgen data_YSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43378691 _cell_length_b 4.43378691 _cell_length_c 3.60224348 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSnRh2 _chemical_formula_sum 'Y1 Sn1 Rh2' _cell_volume 70.81458233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999988 1 Sn Sn1 1 0.50000000 0.50000000 0.49999988 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " Re5Tc,subst1445246,0.8623162252167881,195.57919219223908,182.45994345454287,10.349742538996065,"# generated using pymatgen data_Re5Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74210760 _cell_length_b 2.74210760 _cell_length_c 11.62396004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re5Tc _chemical_formula_sum 'Re5 Tc1' _cell_volume 87.40234644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83472283 1 Re Re1 1 0.00000000 0.00000000 0.16527717 1 Re Re2 1 0.50000000 0.50000000 0.66714560 1 Re Re3 1 0.50000000 0.50000000 0.33285440 1 Re Re4 1 0.00000000 0.00000000 0.50000000 1 Tc Tc5 1 0.50000000 0.50000000 0.00000000 1 " TcHf2Os,agm001227568,0.2528097960500083,233.2603985404886,219.6009934770645,0.0137821184117455,"# generated using pymatgen data_Hf2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56037086 _cell_length_b 4.56037086 _cell_length_c 3.21874624 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcOs _chemical_formula_sum 'Hf2 Tc1 Os1' _cell_volume 66.94020891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.50000000 1 " V3CrRe2,agm003416759,0.2631699198676628,343.27171403667853,306.73849830443794,0.0335707894635413,"# generated using pymatgen data_V3CrRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96656373 _cell_length_b 2.96656373 _cell_length_c 8.90881929 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3CrRe2 _chemical_formula_sum 'V3 Cr1 Re2' _cell_volume 78.40206722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65918060 1 V V2 1 0.00000000 0.00000000 0.34081947 1 Cr Cr3 1 0.50000000 0.50000000 0.50000003 1 Re Re4 1 0.50000000 0.50000000 0.82942472 1 Re Re5 1 0.50000000 0.50000000 0.17057535 1 " Ir2Nb6Rh4,subst108465,0.703769871045942,191.82532813448205,160.9273786882755,5.886200684575208,"# generated using pymatgen data_Nb3IrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83115858 _cell_length_b 4.80438747 _cell_length_c 13.61234773 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3IrRh2 _chemical_formula_sum 'Nb6 Ir2 Rh4' _cell_volume 185.15491994 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.95777325 0.75000000 1 Nb Nb1 1 1.00000000 0.32734555 0.91551747 1 Nb Nb2 1 1.00000000 0.67265545 0.41551747 1 Nb Nb3 1 0.99999900 0.67265445 0.08448253 1 Nb Nb4 1 0.00000100 0.04222675 0.25000000 1 Nb Nb5 1 1.00000000 0.32734555 0.58448253 1 Ir Ir6 1 0.50000000 0.46637068 0.75000000 1 Ir Ir7 1 0.50000000 0.53362932 0.25000000 1 Rh Rh8 1 0.50000000 0.82661166 0.91757258 1 Rh Rh9 1 0.50000000 0.82661166 0.58242742 1 Rh Rh10 1 0.50000000 0.17338734 0.08242842 1 Rh Rh11 1 0.50000000 0.17338934 0.41757258 1 " BeNi2Zn,agm003191646,0.1513221558268364,358.49481104367936,278.8546640343808,9.307173292432742e-11,"# generated using pymatgen data_BeZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57325912 _cell_length_b 2.57325912 _cell_length_c 6.07144277 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeZnNi2 _chemical_formula_sum 'Be1 Zn1 Ni2' _cell_volume 40.20304476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.71488232 1 Ni Ni3 1 0.00000000 0.00000000 0.28511772 1 " V4NbTa,agm001186663,0.6401528642246694,259.14359861119846,201.278621559229,5.743499709372945,"# generated using pymatgen data_TaNbV4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99290597 _cell_length_b 4.99290597 _cell_length_c 4.99290597 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbV4 _chemical_formula_sum 'Ta1 Nb1 V4' _cell_volume 88.01266322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 V V2 1 0.37493840 0.87518480 0.37493840 1 V V3 1 0.37493840 0.37493840 0.87518480 1 V V4 1 0.37493840 0.37493840 0.37493840 1 V V5 1 0.87518480 0.37493840 0.37493840 1 " TiVMn2,agm002746950,0.2851124435393577,345.0528348708902,320.7356006455371,0.0920549839684175,"# generated using pymatgen data_TiMn2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08205674 _cell_length_b 4.08205674 _cell_length_c 4.08205674 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn2V _chemical_formula_sum 'Ti1 Mn2 V1' _cell_volume 48.09745674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.75000000 0.75000000 0.75000000 1 Mn Mn2 1 0.25000000 0.25000000 0.25000000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 " SSc2Pb,agm005113919,0.2984352396092721,245.89309692426164,162.22719359460763,0.0752166688570219,"# generated using pymatgen data_Sc2PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89514786 _cell_length_b 7.89514913 _cell_length_c 7.89514786 _cell_angle_alpha 25.89068785 _cell_angle_beta 25.89062653 _cell_angle_gamma 25.89068785 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PbS _chemical_formula_sum 'Sc2 Pb1 S1' _cell_volume 82.64392646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93678695 0.93678695 0.93678695 1 Sc Sc1 1 0.72976912 0.72976912 0.72976912 1 Pb Pb2 1 0.50071638 0.50071638 0.50071638 1 S S3 1 0.33274356 0.33274356 0.33274356 1 " TiNbTcRe,agm001294427,0.2984510348143424,284.65795251854803,261.1177241180706,0.1209497888992759,"# generated using pymatgen data_TiNbReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41498728 _cell_length_b 4.41498728 _cell_length_c 4.41498728 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbReTc _chemical_formula_sum 'Ti1 Nb1 Re1 Tc1' _cell_volume 60.85179213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " AlScCoRu,agm002327914,0.3565333555324846,258.61204831686933,224.9190012619169,0.4621666644457526,"# generated using pymatgen data_ScAlCoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26732349 _cell_length_b 4.26732349 _cell_length_c 4.26732349 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlCoRu _chemical_formula_sum 'Sc1 Al1 Co1 Ru1' _cell_volume 54.94797605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " NbTaRe,agm001839723,0.1697088359221996,253.64778654103435,231.4979587994174,2.295197782096949e-07,"# generated using pymatgen data_TaNbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35823921 _cell_length_b 5.35823921 _cell_length_c 5.35823921 _cell_angle_alpha 49.74613666 _cell_angle_beta 34.60490829 _cell_angle_gamma 34.60490829 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbRe _chemical_formula_sum 'Ta1 Nb1 Re1' _cell_volume 49.38298411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94447246 0.94447246 1 Nb Nb1 1 0.00000000 0.62209715 0.62209715 1 Re Re2 1 0.00000000 0.28342996 0.28342996 1 " Al3RuOs2,agm002367589,0.3786119134326831,237.74355068139812,185.46656985873332,0.5689127692995636,"# generated using pymatgen data_Al3Os2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98571094 _cell_length_b 2.98571094 _cell_length_c 8.96622731 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Os2Ru _chemical_formula_sum 'Al3 Os2 Ru1' _cell_volume 79.92916298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66395690 1 Al Al2 1 0.00000000 0.00000000 0.33604310 1 Os Os3 1 0.50000000 0.50000000 0.83294562 1 Os Os4 1 0.50000000 0.50000000 0.16705438 1 Ru Ru5 1 0.50000000 0.50000000 0.50000000 1 " C2La,agm003161135,0.4629933586634084,492.9247683898895,248.44336454515567,2.234012781951282,"# generated using pymatgen data_LaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26870105 _cell_length_b 4.26870105 _cell_length_c 4.26870105 _cell_angle_alpha 80.28400441 _cell_angle_beta 54.24063719 _cell_angle_gamma 54.24063719 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaC2 _chemical_formula_sum 'La1 C2' _cell_volume 49.42649270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 C C1 1 0.00000000 0.40068220 0.40068220 1 C C2 1 0.00000000 0.59931745 0.59931745 1 " Li2Ga2Rh,agm003388604,0.4509296818839525,240.8873551752294,178.9973488249123,1.423367374117889,"# generated using pymatgen data_Li2Ga2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15465771 _cell_length_b 5.15465799 _cell_length_c 5.15465771 _cell_angle_alpha 47.62746652 _cell_angle_beta 47.62740079 _cell_angle_gamma 47.62746652 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ga2Rh _chemical_formula_sum 'Li2 Ga2 Rh1' _cell_volume 68.42662766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19921881 0.19921924 0.19921881 1 Li Li1 1 0.80078063 0.80078234 0.80078063 1 Ga Ga2 1 0.39425106 0.39425191 0.39425106 1 Ga Ga3 1 0.60574833 0.60574963 0.60574833 1 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 " ScNiRh2,agm002354264,0.4033814834258922,221.23743453912525,201.9123793732916,0.9023942130770644,"# generated using pymatgen data_ScNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86783983 _cell_length_b 3.86783983 _cell_length_c 3.68451969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiRh2 _chemical_formula_sum 'Sc1 Ni1 Rh2' _cell_volume 55.12109589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000010 1 Rh Rh3 1 0.50000000 0.00000000 0.50000010 1 " NbMoTa2,agm001146425,0.6285864094126835,218.62546262839783,187.144970063959,5.05886743606043,"# generated using pymatgen data_Ta2NbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22055397 _cell_length_b 3.22055397 _cell_length_c 6.52383431 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbMo _chemical_formula_sum 'Ta2 Nb1 Mo1' _cell_volume 67.66499980 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75862189 1 Ta Ta1 1 0.00000000 0.00000000 0.24137821 1 Nb Nb2 1 0.50000000 0.50000000 0.50000005 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Li5Ge,agm003298986,0.4955106952876497,300.4937069712082,216.30739686738423,2.596989125936089,"# generated using pymatgen data_Li5Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43264706 _cell_length_b 4.43264551 _cell_length_c 5.51521029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Ge _chemical_formula_sum 'Li5 Ge1' _cell_volume 93.84665826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.24175169 1 Li Li1 1 0.66666672 0.33333345 0.75824839 1 Li Li2 1 0.66666672 0.33333345 0.31838614 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 Li Li4 1 0.33333351 0.66666701 0.68161394 1 Ge Ge5 1 0.00000000 0.00000000 0.50000000 1 " V5Cr3,agm003290428,0.6986062283761211,294.23019364936124,213.07225540471404,7.678849118529,"# generated using pymatgen data_V5Cr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89299486 _cell_length_b 2.89299486 _cell_length_c 11.63541126 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V5Cr3 _chemical_formula_sum 'V5 Cr3' _cell_volume 97.38163542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24448764 1 V V1 1 0.50000000 0.50000000 0.62151434 1 V V2 1 0.50000000 0.50000000 0.37848558 1 V V3 1 0.00000000 0.00000000 0.75551228 1 V V4 1 0.00000000 0.00000000 0.00000000 1 Cr Cr5 1 0.50000000 0.50000000 0.12467385 1 Cr Cr6 1 0.50000000 0.50000000 0.87532608 1 Cr Cr7 1 0.00000000 0.00000000 0.49999998 1 " ZnRh6Re,agm003774779,0.4154278603670429,240.76724366328625,223.65558666390152,1.17498314993857,"# generated using pymatgen data_ZnReRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78574222 _cell_length_b 3.78574222 _cell_length_c 7.59436546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnReRh6 _chemical_formula_sum 'Zn1 Re1 Rh6' _cell_volume 108.84126193 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 0.00000000 0.00000000 0.50000010 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 Rh Rh4 1 0.50000000 0.00000000 0.25581488 1 Rh Rh5 1 0.50000000 0.00000000 0.74418532 1 Rh Rh6 1 0.00000000 0.50000000 0.25581488 1 Rh Rh7 1 0.00000000 0.50000000 0.74418532 1 " Al2TiGa,agm002195529,0.1813460699604382,344.1348323690089,296.9450781389138,6.083201399247222e-06,"# generated using pymatgen data_TiAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08608816 _cell_length_b 5.08608816 _cell_length_c 5.08608816 _cell_angle_alpha 63.46057008 _cell_angle_beta 43.66352738 _cell_angle_gamma 43.66352738 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Ga _chemical_formula_sum 'Ti1 Al2 Ga1' _cell_volume 61.90339222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " TaW2,agm003158000,0.2124265184914349,226.3032994904423,204.193031684962,0.0005201617441337,"# generated using pymatgen data_TaW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49603826 _cell_length_b 4.49603669 _cell_length_c 2.77416351 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaW2 _chemical_formula_sum 'Ta1 W2' _cell_volume 48.56489803 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.33923705 1 W W2 1 0.66666672 0.33333345 0.66076360 1 " MoTcW2,agm003183390,0.5910567956082361,241.9908700897219,226.28148699521515,5.072065470449592,"# generated using pymatgen data_TcMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18227220 _cell_length_b 5.18227220 _cell_length_c 5.18227220 _cell_angle_alpha 50.34028369 _cell_angle_beta 62.84503430 _cell_angle_gamma 35.09777966 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoW2 _chemical_formula_sum 'Tc1 Mo1 W2' _cell_volume 60.92063684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25128869 0.50000000 0.75128869 1 Mo Mo1 1 0.49580394 0.00000000 0.49580394 1 W W2 1 0.00352253 0.00000000 0.00352253 1 W W3 1 0.74938502 0.50000028 0.24938473 1 " Nb2RuTc,subst33579,1.1109645393263357,197.05048838621053,173.99828268309878,15.127792262710733,"# generated using pymatgen data_Nb2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44774521 _cell_length_b 4.44774521 _cell_length_c 4.44774521 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcRu _chemical_formula_sum 'Nb2 Tc1 Ru1' _cell_volume 62.21637520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " VCr2,agm001851784,0.2267973126820626,383.41700158894565,357.52295634104684,0.0036450705162277,"# generated using pymatgen data_VCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74756623 _cell_length_b 4.74756623 _cell_length_c 4.74756623 _cell_angle_alpha 50.26599559 _cell_angle_beta 34.95401094 _cell_angle_gamma 34.95401094 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr2 _chemical_formula_sum 'V1 Cr2' _cell_volume 34.95059162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.00000000 0.67029267 0.67029267 1 Cr Cr2 1 0.00000000 0.32970729 0.32970729 1 " Zn2YZr,agm003184712,0.4188855139207825,174.67885063216198,139.19160721671875,0.7657267853417103,"# generated using pymatgen data_YZrZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39792994 _cell_length_b 3.39792994 _cell_length_c 6.81233643 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrZn2 _chemical_formula_sum 'Y1 Zr1 Zn2' _cell_volume 78.65474494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Zr Zr1 1 0.50000000 0.50000000 0.00000000 1 Zn Zn2 1 0.00000000 0.00000000 0.77384207 1 Zn Zn3 1 0.00000000 0.00000000 0.22615808 1 " NbTi,subst49862,1.7210789094308778,178.4269511969646,150.27578335469377,22.190034507004142,"# generated using pymatgen data_TiNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80614389 _cell_length_b 2.80614389 _cell_length_c 4.57898527 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.81216201 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb _chemical_formula_sum 'Ti1 Nb1' _cell_volume 33.92270777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 " AlTi2,agm002135600,0.5173556737402893,267.35614173232545,241.9605271690915,3.4294776049647338,"# generated using pymatgen data_Ti2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51686562 _cell_length_b 4.51686404 _cell_length_c 5.46376777 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Al _chemical_formula_sum 'Ti4 Al2' _cell_volume 96.53771198 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999988 1 Ti Ti1 1 0.66666672 0.33333345 0.24999996 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.49999992 1 Al Al4 1 0.33333351 0.66666701 0.24999996 1 Al Al5 1 0.66666672 0.33333345 0.74999988 1 " TiV2W,agm001099873,1.0436174046561584,248.90911236570537,217.825474557874,17.252237771230664,"# generated using pymatgen data_TiV2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32740971 _cell_length_b 4.32740971 _cell_length_c 4.32740971 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2W _chemical_formula_sum 'Ti1 V2 W1' _cell_volume 57.30190322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.75000000 0.75000000 0.75000000 1 V V2 1 0.25000000 0.25000000 0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " PPdLa,agm002305653,0.2514856271916807,206.027303764321,167.65029957770597,0.0097509864190485,"# generated using pymatgen data_LaPPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21402650 _cell_length_b 4.21402502 _cell_length_c 3.98100347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPPd _chemical_formula_sum 'La1 P1 Pd1' _cell_volume 61.22340926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.66666672 0.33333345 0.50000011 1 Pd Pd2 1 0.33333351 0.66666701 0.50000011 1 " CrTa2Re,agm003177096,0.1901207350120588,291.73971763482257,255.29253987034636,2.936097849074244e-05,"# generated using pymatgen data_Ta2CrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11723953 _cell_length_b 3.11723953 _cell_length_c 6.24071977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrRe _chemical_formula_sum 'Ta2 Cr1 Re1' _cell_volume 60.64221149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75698256 1 Ta Ta1 1 0.00000000 0.00000000 0.24301769 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.50000010 1 " Ti2MnCo,agm002744486,0.1284617248189933,330.06673754093566,305.8017248708507,3.475537330563774e-23,"# generated using pymatgen data_Ti2MnCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14190273 _cell_length_b 4.14190273 _cell_length_c 4.14190273 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnCo _chemical_formula_sum 'Ti2 Mn1 Co1' _cell_volume 50.24405579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co3 1 0.00000000 0.00000000 0.00000000 1 " HScLu3,agm001106454,0.4611471610865609,195.39168448544183,141.03976733766874,1.2440223954528893,"# generated using pymatgen data_Lu3ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70947342 _cell_length_b 4.70947342 _cell_length_c 4.70947342 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3ScH _chemical_formula_sum 'Lu3 Sc1 H1' _cell_volume 104.45206988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.00000000 1 Lu Lu1 1 0.00000000 0.00000000 0.50000000 1 Lu Lu2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " AsRhLa,agm002136384,1.1188457136683705,127.41474052042796,103.02017284174238,9.11075081031447,"# generated using pymatgen data_LaAsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24481297 _cell_length_b 4.24481148 _cell_length_c 8.16599715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAsRh _chemical_formula_sum 'La2 As2 Rh2' _cell_volume 127.42562498 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 La La1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 0.66666672 0.33333345 0.75000018 1 As As3 1 0.33333351 0.66666701 0.25000008 1 Rh Rh4 1 0.33333351 0.66666701 0.75000018 1 Rh Rh5 1 0.66666672 0.33333345 0.25000008 1 " GeTi6Zn,subst32973,0.5463711037937646,270.85857406644203,248.31247994490803,4.292930109672786,"# generated using pymatgen data_Ti6ZnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98454538 _cell_length_b 4.98454538 _cell_length_c 4.98454538 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6ZnGe _chemical_formula_sum 'Ti6 Zn1 Ge1' _cell_volume 123.84448266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74813140 1 Ti Ti1 1 0.50000000 0.25186860 0.00000000 1 Ti Ti2 1 0.74813140 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.25186860 1 Ti Ti4 1 0.50000000 0.74813140 0.00000000 1 Ti Ti5 1 0.25186860 0.00000000 0.50000000 1 Zn Zn6 1 0.50000000 0.50000000 0.50000000 1 Ge Ge7 1 0.00000000 0.00000000 0.00000000 1 " MoTcHf2,agm001215720,0.8943750238582956,176.22582212854238,153.11186591782237,9.342069252568434,"# generated using pymatgen data_Hf2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60145512 _cell_length_b 4.60145512 _cell_length_c 3.25515218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcMo _chemical_formula_sum 'Hf2 Tc1 Mo1' _cell_volume 68.92260420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.49999986 1 Mo Mo3 1 0.50000000 0.50000000 0.49999986 1 " NbTcHfRe,agm001397908,0.2982877154558639,245.4373483365748,228.88905760982584,0.105430732349235,"# generated using pymatgen data_HfNbReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51973994 _cell_length_b 4.51973994 _cell_length_c 4.51973994 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbReTc _chemical_formula_sum 'Hf1 Nb1 Re1 Tc1' _cell_volume 65.28679407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " RhOs,agm003186128,0.3616000496545556,252.92167455485367,238.2574804885978,0.5394245256265171,"# generated using pymatgen data_OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71119445 _cell_length_b 2.71119350 _cell_length_c 8.64624310 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRh _chemical_formula_sum 'Os2 Rh2' _cell_volume 55.04009868 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.87925744 1 Os Os1 1 0.66666672 0.33333345 0.12074266 1 Rh Rh2 1 0.33333351 0.66666701 0.36966570 1 Rh Rh3 1 0.66666672 0.33333345 0.63033442 1 " P2Co2Hf,agm002232246,0.4251299667164623,304.6056030902308,236.76137522610225,1.4076656235493272,"# generated using pymatgen data_Hf(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62978893 _cell_length_b 3.62978766 _cell_length_c 5.90722740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(CoP)2 _chemical_formula_sum 'Hf1 Co2 P2' _cell_volume 67.40263299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.66666672 0.33333345 0.35883202 1 Co Co2 1 0.33333351 0.66666701 0.64116822 1 P P3 1 0.33333351 0.66666701 0.27110039 1 P P4 1 0.66666672 0.33333345 0.72889980 1 " PTiY,agm001003784,0.2668491573268799,308.3649378199595,267.2501487814802,0.0350270794217807,"# generated using pymatgen data_YTiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85149407 _cell_length_b 3.85149407 _cell_length_c 7.37853828 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiP _chemical_formula_sum 'Y2 Ti2 P2' _cell_volume 109.45328542 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85292766 1 Y Y1 1 0.50000000 0.00000000 0.14707260 1 Ti Ti2 1 0.50000000 0.50000000 0.50000016 1 Ti Ti3 1 0.00000000 0.00000000 0.50000016 1 P P4 1 0.00000000 0.50000000 0.26331586 1 P P5 1 0.50000000 0.00000000 0.73668440 1 " BeTi2Zn,agm001115806,0.2377211715995074,277.52034308644505,195.5278681787612,0.0046730453657843,"# generated using pymatgen data_Ti2BeZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98147753 _cell_length_b 2.98147753 _cell_length_c 6.12835550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2BeZn _chemical_formula_sum 'Ti2 Be1 Zn1' _cell_volume 54.47622825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76541512 1 Ti Ti1 1 0.00000000 0.00000000 0.23458464 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.49999990 1 " Ti3Te,agm002190814,1.134867498927302,225.9815773680237,186.8468463264389,16.84024196527537,"# generated using pymatgen data_Ti3Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13151182 _cell_length_b 5.13151182 _cell_length_c 5.13151182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Te _chemical_formula_sum 'Ti6 Te2' _cell_volume 135.12509177 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.00000000 1 Ti Ti1 1 0.00000000 0.50000000 0.75000000 1 Ti Ti2 1 0.50000000 0.25000000 0.00000000 1 Ti Ti3 1 0.00000000 0.50000000 0.25000000 1 Ti Ti4 1 0.25000000 0.00000000 0.50000000 1 Ti Ti5 1 0.75000000 0.00000000 0.50000000 1 Te Te6 1 0.50000000 0.50000000 0.50000000 1 Te Te7 1 0.00000000 0.00000000 0.00000000 1 " Mg6ScZr,agm003774845,0.2958688312743117,226.94476402788948,175.8763785960744,0.074722203421996,"# generated using pymatgen data_Mg6ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45827035 _cell_length_b 4.45827035 _cell_length_c 8.86774940 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6ZrSc _chemical_formula_sum 'Mg6 Zr1 Sc1' _cell_volume 176.25693493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.00000000 1 Mg Mg1 1 0.50000000 0.50000000 0.49999990 1 Mg Mg2 1 0.50000000 0.00000000 0.25411467 1 Mg Mg3 1 0.50000000 0.00000000 0.74588513 1 Mg Mg4 1 0.00000000 0.50000000 0.25411467 1 Mg Mg5 1 0.00000000 0.50000000 0.74588513 1 Zr Zr6 1 0.00000000 0.00000000 0.49999990 1 Sc Sc7 1 0.00000000 0.00000000 0.00000000 1 " BeBZr,agm003157847,0.3752391032845479,556.2183817171846,429.7922662731373,1.2456039039461495,"# generated using pymatgen data_ZrBeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40058958 _cell_length_b 3.40058839 _cell_length_c 3.44564399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBeB _chemical_formula_sum 'Zr1 Be1 B1' _cell_volume 34.50716435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.33333351 0.66666701 0.49999990 1 B B2 1 0.66666672 0.33333345 0.49999990 1 " GaZr2Tl,agm001136617,0.3391137813156334,195.40616202644892,165.1709435297078,0.2347764885255691,"# generated using pymatgen data_Zr2TlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08031354 _cell_length_b 3.08031354 _cell_length_c 8.43477329 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TlGa _chemical_formula_sum 'Zr2 Tl1 Ga1' _cell_volume 80.03192520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77461381 1 Zr Zr1 1 0.00000000 0.00000000 0.22538623 1 Tl Tl2 1 0.50000000 0.50000000 0.50000000 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " NbMoW2,agm001216982,0.2166153236646301,267.58906731907115,242.51827964513265,0.0009608520168744,"# generated using pymatgen data_NbMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48815881 _cell_length_b 4.48815881 _cell_length_c 3.17298466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoW2 _chemical_formula_sum 'Nb1 Mo1 W2' _cell_volume 63.91523708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Mo Mo1 1 0.50000000 0.50000000 0.50000028 1 W W2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.00000000 0.00000000 1 " Sc2ZnCd,agm003191987,0.2712807143788152,216.6552574505121,169.9027749759401,0.027381872222402,"# generated using pymatgen data_Sc2ZnCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36674552 _cell_length_b 3.36674552 _cell_length_c 6.89484569 _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 78.15290640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76959407 1 Sc Sc1 1 0.00000000 0.00000000 0.23040613 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000010 1 " Be4NbW,agm001171202,0.4327958382911758,485.7926197149678,357.6276153149554,2.329974586872432,"# generated using pymatgen data_Be4NbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51392511 _cell_length_b 4.51392511 _cell_length_c 4.51392511 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbW _chemical_formula_sum 'Be4 Nb1 W1' _cell_volume 65.03513566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87842090 1.62614030 -0.37385970 1 Be Be1 1 -0.37385970 1.12157910 -0.37385970 1 Be Be2 1 -0.37385970 1.62614030 -0.87842090 1 Be Be3 1 -0.37385970 1.62614030 -0.37385970 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " Cr2NbW,agm001146219,0.2144833308533316,332.5661625111898,296.92550773677783,0.0009436530767861,"# generated using pymatgen data_NbCr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02302005 _cell_length_b 3.02302005 _cell_length_c 6.07449580 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr2W _chemical_formula_sum 'Nb1 Cr2 W1' _cell_volume 55.51269254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Cr Cr1 1 0.00000000 0.00000000 0.75616357 1 Cr Cr2 1 0.00000000 0.00000000 0.24383633 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Sc2ZrLu,agm001224408,0.601572671191758,182.2572121087975,157.3768315786751,3.7336658649017065,"# generated using pymatgen data_LuZrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56586901 _cell_length_b 4.56586901 _cell_length_c 4.54645494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrSc2 _chemical_formula_sum 'Lu1 Zr1 Sc2' _cell_volume 94.78067291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Zr Zr1 1 0.00000000 0.00000000 0.50000020 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.50000000 0.00000000 1 " Li2Al,agm002218201,0.3218835903572197,371.5119791339888,318.1394637007692,0.2961147455358837,"# generated using pymatgen data_Li2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52878533 _cell_length_b 4.52878375 _cell_length_c 2.65049426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Al _chemical_formula_sum 'Li2 Al1' _cell_volume 47.07829959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000000 1 Li Li1 1 0.66666672 0.33333345 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 " ScZr,agm003185582,0.8404500926221121,183.19513429380464,164.2643839076717,8.88306427778544,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14816623 _cell_length_b 3.14816623 _cell_length_c 4.53921496 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc _chemical_formula_sum 'Zr1 Sc1' _cell_volume 44.98793533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000014 1 " V6CrOs,agm003769257,0.6708107973115833,294.9918865340748,263.5563828584789,8.510280003566036,"# generated using pymatgen data_V6CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69789608 _cell_length_b 4.69789608 _cell_length_c 4.69789608 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6CrOs _chemical_formula_sum 'V6 Cr1 Os1' _cell_volume 103.68363577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25326700 0.50000000 1 V V1 1 0.74673300 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.74673300 1 V V3 1 0.25326700 0.50000000 0.00000000 1 V V4 1 0.00000000 0.74673300 0.50000000 1 V V5 1 0.50000000 0.00000000 0.25326700 1 Cr Cr6 1 0.50000000 0.50000000 0.50000000 1 Os Os7 1 0.00000000 0.00000000 0.00000000 1 " CaScCu2,agm003173261,0.3420043013180331,197.0536962074181,156.3832413530162,0.237307796127147,"# generated using pymatgen data_CaScCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33916957 _cell_length_b 3.33916957 _cell_length_c 6.82618421 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScCu2 _chemical_formula_sum 'Ca1 Sc1 Cu2' _cell_volume 76.11231855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.50000000 0.50000000 0.50000005 1 Cu Cu2 1 0.00000000 0.00000000 0.29956356 1 Cu Cu3 1 0.00000000 0.00000000 0.70043654 1 " TiRh2Pd,agm002358290,0.3246559712902067,244.91086736788256,230.10839324781455,0.2301277512310485,"# generated using pymatgen data_TiPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85527769 _cell_length_b 3.85527769 _cell_length_c 3.74900696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPdRh2 _chemical_formula_sum 'Ti1 Pd1 Rh2' _cell_volume 55.72211296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.50000000 1 " MgNbRu2,agm001121588,0.2617284111593516,245.71887939646777,220.78162768056845,0.0224639292130015,"# generated using pymatgen data_MgNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11810526 _cell_length_b 3.11810526 _cell_length_c 6.23755131 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbRu2 _chemical_formula_sum 'Mg1 Nb1 Ru2' _cell_volume 60.64509422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76127753 1 Ru Ru3 1 0.00000000 0.00000000 0.23872257 1 " V3FeZr2,agm003202209,0.4357555594219107,266.2045012847209,232.2104720423243,1.5624663943849288,"# generated using pymatgen data_Zr2V3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98125211 _cell_length_b 4.98125196 _cell_length_c 4.98125211 _cell_angle_alpha 62.34953577 _cell_angle_beta 62.34948257 _cell_angle_gamma 62.34953577 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2V3Fe _chemical_formula_sum 'Zr2 V3 Fe1' _cell_volume 91.97906804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62609542 0.62609647 0.62609542 1 Zr Zr1 1 0.37390356 0.37390419 0.37390356 1 V V2 1 -0.00000014 0.50000003 -0.00000014 1 V V3 1 0.49999922 0.00000042 0.99999961 1 V V4 1 -0.00000039 0.00000014 0.50000000 1 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1 " BeCr3,agm003261136,0.5755215514355506,372.8563474001159,342.269089628656,7.051137932718475,"# generated using pymatgen data_BeCr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35344247 _cell_length_b 4.35344247 _cell_length_c 4.35344247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCr3 _chemical_formula_sum 'Be2 Cr6' _cell_volume 82.50844989 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.50000000 0.50000000 0.50000000 1 Cr Cr2 1 0.75000000 0.50000000 0.00000000 1 Cr Cr3 1 0.25000000 0.50000000 0.00000000 1 Cr Cr4 1 0.00000000 0.75000000 0.50000000 1 Cr Cr5 1 0.00000000 0.25000000 0.50000000 1 Cr Cr6 1 0.50000000 0.00000000 0.25000000 1 Cr Cr7 1 0.50000000 0.00000000 0.75000000 1 " TiNbMoOs,agm001294391,0.3169204667176571,285.101751035032,260.3132496649827,0.2116397302968415,"# generated using pymatgen data_TiNbMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42858142 _cell_length_b 4.42858142 _cell_length_c 4.42858142 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbMoOs _chemical_formula_sum 'Ti1 Nb1 Mo1 Os1' _cell_volume 61.41562871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " CNZrHf,agm003193083,0.4121517738139584,560.2582194755161,418.1138544128793,2.109552657946362,"# generated using pymatgen data_HfZrCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62409536 _cell_length_b 5.62409559 _cell_length_c 5.62409536 _cell_angle_alpha 33.49572344 _cell_angle_beta 33.49565991 _cell_angle_gamma 33.49572344 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrCN _chemical_formula_sum 'Hf1 Zr1 C1 N1' _cell_volume 48.25447169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99911839 0.99912139 0.99911839 1 Zr Zr1 1 0.50096060 0.50096210 0.50096060 1 C C2 1 0.25149203 0.25149279 0.25149203 1 N N3 1 0.74842737 0.74842962 0.74842737 1 " Ta2Os,agm003295750,0.273874646024337,217.7032772349133,207.3539207049035,0.0374764100755259,"# generated using pymatgen data_Ta2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51503255 _cell_length_b 4.51503097 _cell_length_c 5.48938109 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Os _chemical_formula_sum 'Ta4 Os2' _cell_volume 96.91155934 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.33202235 1 Ta Ta1 1 0.33333351 0.66666701 0.66797757 1 Ta Ta2 1 0.00000000 0.00000000 0.50000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.66666672 0.33333345 0.83510813 1 Os Os5 1 0.33333351 0.66666701 0.16489187 1 " TiV2,agm003294704,1.2170950731017214,244.51412619498333,218.0675411993657,21.4969187542543,"# generated using pymatgen data_TiV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10184942 _cell_length_b 5.10184942 _cell_length_c 5.10184942 _cell_angle_alpha 49.65152292 _cell_angle_beta 34.54132851 _cell_angle_gamma 34.54132851 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2 _chemical_formula_sum 'Ti1 V2' _cell_volume 42.49241736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.68310110 0.68310110 1 V V2 1 0.00000000 0.31689870 0.31689870 1 " Li4GeIn,agm003741464,0.4098142409795075,266.7805023538952,173.75361621583602,0.8504139881911086,"# generated using pymatgen data_Li4InGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46583071 _cell_length_b 4.46582915 _cell_length_c 5.59278309 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4InGe _chemical_formula_sum 'Li4 In1 Ge1' _cell_volume 96.59683939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.23094942 1 Li Li1 1 0.66666672 0.33333345 0.76905082 1 Li Li2 1 0.33333351 0.66666701 0.76906967 1 Li Li3 1 0.66666672 0.33333345 0.23093057 1 In In4 1 0.00000000 0.00000000 0.50000008 1 Ge Ge5 1 0.00000000 0.00000000 0.00000000 1 " Sc3Y,agm003165809,0.5976218337365312,180.7362985299548,156.83910278162318,3.6459271037507945,"# generated using pymatgen data_YSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66088596 _cell_length_b 4.66088596 _cell_length_c 4.66088596 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc3 _chemical_formula_sum 'Y1 Sc3' _cell_volume 101.25242426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.50000000 1 Sc Sc2 1 0.00000000 0.50000000 0.00000000 1 Sc Sc3 1 0.50000000 0.00000000 0.00000000 1 " BeCu,agm003157785,0.3169214939202551,461.5804465875788,342.0290327398485,0.2784395978572029,"# generated using pymatgen data_BeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66863696 _cell_length_b 2.66863696 _cell_length_c 2.66863696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCu _chemical_formula_sum 'Be1 Cu1' _cell_volume 19.00502690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.50000000 1 " Be2Mo,agm001631142,0.3243669042123902,504.302394258633,392.2172749267288,0.3898626318828553,"# generated using pymatgen data_Be2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42755952 _cell_length_b 4.42755952 _cell_length_c 4.42755952 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Mo _chemical_formula_sum 'Be4 Mo2' _cell_volume 61.37312341 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo4 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " LiAlNiRh,agm001356912,0.1242615102379851,311.06707089360015,231.42224142434983,4.146342319362621e-29,"# generated using pymatgen data_LiAlNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05486174 _cell_length_b 4.05486174 _cell_length_c 4.05486174 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlNiRh _chemical_formula_sum 'Li1 Al1 Ni1 Rh1' _cell_volume 47.14255890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " ZrTc2,agm003203155,1.7131094520949175,171.20841138251473,142.11070568733106,20.935895785709675,"# generated using pymatgen data_ZrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21220819 _cell_length_b 5.21220819 _cell_length_c 5.21220819 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTc2 _chemical_formula_sum 'Zr2 Tc4' _cell_volume 100.12678349 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zr Zr1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.12500000 0.87500000 -0.62500000 1 Tc Tc3 1 -0.62500000 0.87500000 -0.12500000 1 Tc Tc4 1 -0.12500000 0.87500000 -0.12500000 1 Tc Tc5 1 -0.12500000 0.37500000 -0.12500000 1 " V2GaMo,agm001136841,0.4111609591906266,282.75082730667214,248.96399678107304,1.237752904877883,"# generated using pymatgen data_V2GaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13328683 _cell_length_b 3.13328683 _cell_length_c 5.66196836 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GaMo _chemical_formula_sum 'V2 Ga1 Mo1' _cell_volume 55.58629700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75619024 1 V V1 1 0.00000000 0.00000000 0.24381004 1 Ga Ga2 1 0.50000000 0.50000000 0.50000011 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Os4ScY,subst172339,0.9226238502143128,158.6622553894032,142.18175027896052,9.160923089684644,"# generated using pymatgen data_YScOs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24457767 _cell_length_b 5.24457767 _cell_length_c 5.24457767 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScOs4 _chemical_formula_sum 'Y1 Sc1 Os4' _cell_volume 102.00385058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12586294 0.62471269 0.62471269 1 Os Os1 1 0.62471269 0.62471269 0.62471269 1 Os Os2 1 0.62471269 0.12586294 0.62471269 1 Os Os3 1 0.62471269 0.62471269 0.12586294 1 Sc Sc4 1 0.25000000 0.25000000 0.25000000 1 Y Y5 1 0.00000000 0.00000000 0.00000000 1 " BeNi2,agm001851511,0.1612369756047937,376.4158940113094,306.6991255895689,1.490365473065289e-08,"# generated using pymatgen data_BeNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74753936 _cell_length_b 4.74753936 _cell_length_c 4.74753936 _cell_angle_alpha 43.73696777 _cell_angle_beta 30.54157922 _cell_angle_gamma 30.54157922 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNi2 _chemical_formula_sum 'Be1 Ni2' _cell_volume 27.55514967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.65250229 0.65250229 1 Ni Ni2 1 0.00000000 0.34749788 0.34749788 1 " Tc2TaW,agm003184672,0.6682393686152502,219.3716431659765,193.9387618069464,6.20131906485624,"# generated using pymatgen data_TaTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12290172 _cell_length_b 3.12290172 _cell_length_c 6.26259841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2W _chemical_formula_sum 'Ta1 Tc2 W1' _cell_volume 61.07608605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.75163321 1 Tc Tc2 1 0.00000000 0.00000000 0.24836674 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " AlTiZn2,agm001197862,0.1666972402235398,305.19005545303645,266.2673994308866,9.96173823628278e-08,"# generated using pymatgen data_TiAlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85813313 _cell_length_b 3.85813313 _cell_length_c 3.90237820 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlZn2 _chemical_formula_sum 'Ti1 Al1 Zn2' _cell_volume 58.08764577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000020 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " Zr4Pd,agm003193255,0.8618906653760837,158.536842574607,121.64660774134832,6.958406056454137,"# generated using pymatgen data_Zr4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.92471013 _cell_length_b 9.92471013 _cell_length_c 9.92471013 _cell_angle_alpha 26.86375094 _cell_angle_beta 18.90770414 _cell_angle_gamma 18.90770414 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Pd _chemical_formula_sum 'Zr4 Pd1' _cell_volume 102.61152465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58764131 0.58764131 1 Zr Zr1 1 0.00000000 0.19511054 0.19511054 1 Zr Zr2 1 0.00000000 0.80488955 0.80488955 1 Zr Zr3 1 0.00000000 0.41235876 0.41235876 1 Pd Pd4 1 0.00000000 0.00000000 0.00000000 1 " NbScTc4,subst1251977,1.5004829032500504,194.26240016563753,169.7114778176087,21.5855749659858,"# generated using pymatgen data_ScNbTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14046286 _cell_length_b 5.14046286 _cell_length_c 5.14046286 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbTc4 _chemical_formula_sum 'Sc1 Nb1 Tc4' _cell_volume 96.04874141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Tc Tc2 1 0.62491788 0.62491688 0.12524835 1 Tc Tc3 1 0.62491788 0.12524835 0.62491688 1 Tc Tc4 1 0.62491788 0.62491688 0.62491688 1 Tc Tc5 1 0.12524935 0.62491688 0.62491688 1 " LiScRh2,agm003182474,0.2895108405568997,232.80932458584545,172.619863276185,0.0585308366410374,"# generated using pymatgen data_LiScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08187620 _cell_length_b 3.08187620 _cell_length_c 5.93412797 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScRh2 _chemical_formula_sum 'Li1 Sc1 Rh2' _cell_volume 56.36211560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.73302153 1 Rh Rh3 1 0.00000000 0.00000000 0.26697836 1 " AlSc2,agm003278482,0.4738783000483498,221.01084529701643,181.731194087547,1.8064082745143215,"# generated using pymatgen data_Sc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85152311 _cell_length_b 4.85152141 _cell_length_c 6.08173352 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Al _chemical_formula_sum 'Sc4 Al2' _cell_volume 123.96926444 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Sc Sc1 1 0.66666672 0.33333345 0.25000000 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.50000000 1 Al Al4 1 0.33333351 0.66666701 0.25000000 1 Al Al5 1 0.66666672 0.33333345 0.75000000 1 " Ti3CuMo2,agm003435742,0.8435108768969637,236.14948686977093,199.02682513058,10.873952132876186,"# generated using pymatgen data_Ti3CuMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15318230 _cell_length_b 3.15318230 _cell_length_c 9.01435856 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3CuMo2 _chemical_formula_sum 'Ti3 Cu1 Mo2' _cell_volume 89.62578843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66820880 1 Ti Ti2 1 0.00000000 0.00000000 0.33179127 1 Cu Cu3 1 0.50000000 0.50000000 0.50000003 1 Mo Mo4 1 0.50000000 0.50000000 0.82520364 1 Mo Mo5 1 0.50000000 0.50000000 0.17479643 1 " Si2TcOs,agm003634319,0.5604988529377319,276.4351670655182,230.16094311644795,4.353676799406929,"# generated using pymatgen data_Si2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15402944 _cell_length_b 4.15402944 _cell_length_c 2.93367529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2TcOs _chemical_formula_sum 'Si2 Tc1 Os1' _cell_volume 50.62338527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.50000000 0.00000000 1 Si Si1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.50000028 1 Os Os3 1 0.50000000 0.50000000 0.50000028 1 " CuZn2,agm003158121,0.2435730993036725,203.736509262913,179.6757654622988,0.0064024943456741,"# generated using pymatgen data_Zn2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74988533 _cell_length_b 5.74988533 _cell_length_c 5.74988533 _cell_angle_alpha 38.24647966 _cell_angle_beta 26.78834918 _cell_angle_gamma 26.78834918 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2Cu _chemical_formula_sum 'Zn2 Cu1' _cell_volume 38.55189080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83892090 0.83892090 1 Zn Zn1 1 0.00000000 0.16107912 0.16107912 1 Cu Cu2 1 0.00000000 0.50000000 0.50000000 1 " TiNi6Ta,agm003261021,0.216307063113853,277.5098551434797,245.26832624070295,0.0009418398781145,"# generated using pymatgen data_TaTiNi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05900026 _cell_length_b 5.05899849 _cell_length_c 4.18430923 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNi6 _chemical_formula_sum 'Ta1 Ti1 Ni6' _cell_volume 92.74352640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000012 1 Ti Ti1 1 0.33333351 0.66666701 0.00000000 1 Ni Ni2 1 0.67341967 0.83671014 0.50000012 1 Ni Ni3 1 0.16329047 0.83671014 0.50000012 1 Ni Ni4 1 0.16329032 0.32658064 0.50000012 1 Ni Ni5 1 0.32326046 0.16163032 0.00000000 1 Ni Ni6 1 0.83836986 0.16163032 0.00000000 1 Ni Ni7 1 0.83836997 0.67673993 0.00000000 1 " AlTiRu2,agm001197853,0.2880121292273123,298.3314162377913,266.10613243226754,0.0852815832373311,"# generated using pymatgen data_TiAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22738769 _cell_length_b 4.22738769 _cell_length_c 3.04968398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlRu2 _chemical_formula_sum 'Ti1 Al1 Ru2' _cell_volume 54.50031296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Al Al1 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 " N2LuHf,agm002223121,0.4155135190186275,512.6369952255807,369.1651906107065,1.946690513875402,"# generated using pymatgen data_LuHfN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63920137 _cell_length_b 5.63920054 _cell_length_c 5.63920137 _cell_angle_alpha 33.30310937 _cell_angle_beta 33.30315299 _cell_angle_gamma 33.30310937 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuHfN2 _chemical_formula_sum 'Lu1 Hf1 N2' _cell_volume 48.13573940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.49999989 0.49999989 0.49999989 1 N N2 1 0.75444538 0.75444538 0.75444538 1 N N3 1 0.24555441 0.24555441 0.24555441 1 " Pb2Ti6,subst686748,1.6502353191588637,153.7891244585883,74.67946217998322,10.958830713086455,"# generated using pymatgen data_Ti3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23079681 _cell_length_b 5.23079681 _cell_length_c 5.23079681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Pb _chemical_formula_sum 'Ti6 Pb2' _cell_volume 143.12106232 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.50000000 0.50000000 1 Pb Pb1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.50000000 0.25000000 0.00000000 1 Ti Ti3 1 0.50000000 0.75000000 0.00000000 1 Ti Ti4 1 0.25000000 0.00000000 0.50000000 1 Ti Ti5 1 0.75000000 0.00000000 0.50000000 1 Ti Ti6 1 0.00000000 0.50000000 0.25000000 1 Ti Ti7 1 0.00000000 0.50000000 0.75000000 1 " Mg2SiPd,agm003625507,0.2760917060874571,271.8944888528342,212.2749634461003,0.0422796295795354,"# generated using pymatgen data_Mg2SiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06485388 _cell_length_b 5.06485352 _cell_length_c 5.06485388 _cell_angle_alpha 49.75219451 _cell_angle_beta 49.75215413 _cell_angle_gamma 49.75219451 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2SiPd _chemical_formula_sum 'Mg2 Si1 Pd1' _cell_volume 69.61660082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66767249 0.66767387 0.66767249 1 Mg Mg1 1 0.45323276 0.45323369 0.45323276 1 Si Si2 1 0.88728726 0.88728908 0.88728726 1 Pd Pd3 1 0.24119300 0.24119350 0.24119300 1 " V2MnRu,agm001121747,0.5380722874724688,309.2774892684826,287.25280868005905,4.7026274444053335,"# generated using pymatgen data_MnV2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89545183 _cell_length_b 2.89545183 _cell_length_c 5.85256232 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Ru _chemical_formula_sum 'Mn1 V2 Ru1' _cell_volume 49.06578328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.00000000 1 V V1 1 0.00000000 0.00000000 0.76642647 1 V V2 1 0.00000000 0.00000000 0.23357353 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " HSiSr,agm003607954,0.4437482644931734,431.7754165083017,260.4650080328857,1.9209203051633992,"# generated using pymatgen data_SrSiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.60203302 _cell_length_b 8.60203213 _cell_length_c 8.60203302 _cell_angle_alpha 26.93476439 _cell_angle_beta 26.93480258 _cell_angle_gamma 26.93476439 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSiH _chemical_formula_sum 'Sr2 Si2 H2' _cell_volume 115.18663639 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.09928333 0.09928333 0.09928333 1 Sr Sr1 1 0.90071708 0.90071708 0.90071708 1 Si Si2 1 0.34696673 0.34696673 0.34696673 1 Si Si3 1 0.65303369 0.65303369 0.65303369 1 H H4 1 0.19911721 0.19911721 0.19911721 1 H H5 1 0.80088320 0.80088320 0.80088320 1 " RuRhPt,agm003159922,0.4811267516273781,229.61740297243077,212.9760110926136,2.254880900123716,"# generated using pymatgen data_RuPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70004574 _cell_length_b 2.70004480 _cell_length_c 6.63939358 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPtRh _chemical_formula_sum 'Ru1 Pt1 Rh1' _cell_volume 41.91805146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65939228 1 Pt Pt1 1 0.00000000 0.00000000 0.99665570 1 Rh Rh2 1 0.33333351 0.66666701 0.34395242 1 " AlV6Co,agm003769282,0.7549696424289425,289.5104795628461,265.92247375401723,11.445402602859176,"# generated using pymatgen data_AlV6Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66363080 _cell_length_b 4.66363080 _cell_length_c 4.66363080 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV6Co _chemical_formula_sum 'Al1 V6 Co1' _cell_volume 101.43141531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000000 1 V V1 1 0.50000000 0.00000000 0.24252700 1 V V2 1 0.00000000 0.75747300 0.50000000 1 V V3 1 0.75747300 0.50000000 0.00000000 1 V V4 1 0.00000000 0.24252700 0.50000000 1 V V5 1 0.50000000 0.00000000 0.75747300 1 V V6 1 0.24252700 0.50000000 0.00000000 1 Co Co7 1 0.00000000 0.00000000 0.00000000 1 " RuRh3,agm003190857,0.4710888311433516,261.53552281389074,244.99907058170768,2.368256759005213,"# generated using pymatgen data_RuRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68993158 _cell_length_b 2.68993064 _cell_length_c 8.62345528 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh3 _chemical_formula_sum 'Ru1 Rh3' _cell_volume 54.03737092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999997 1 Rh Rh1 1 0.00000000 0.00000000 0.74539350 1 Rh Rh2 1 0.00000000 0.00000000 0.25460644 1 Rh Rh3 1 0.33333351 0.66666701 0.00000000 1 " CTi2ZrCd,agm001612104,0.319890243792828,318.66318945198907,228.0467038739692,0.2014148128138375,"# generated using pymatgen data_ZrTi2CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22653043 _cell_length_b 4.22653043 _cell_length_c 4.48591682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2CdC _chemical_formula_sum 'Zr1 Ti2 Cd1 C1' _cell_volume 80.13444182 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Ti Ti1 1 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.49999991 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " BeTi2Re,agm001116408,0.4399606589431299,356.0570144423125,282.6553156820637,1.996244156512084,"# generated using pymatgen data_Ti2BeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09713344 _cell_length_b 3.09713344 _cell_length_c 5.73234491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2BeRe _chemical_formula_sum 'Ti2 Be1 Re1' _cell_volume 54.98600260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75614303 1 Ti Ti1 1 0.00000000 0.00000000 0.24385708 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.50000005 1 " Ni3Sb,agm001830344,0.2661862927061986,210.3824023226693,192.57683365515587,0.0244416601014227,"# generated using pymatgen data_Ni3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68274263 _cell_length_b 3.68274263 _cell_length_c 3.68274263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3Sb _chemical_formula_sum 'Ni3 Sb1' _cell_volume 49.94754062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.50000000 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 0.50000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 Sb Sb3 1 0.50000000 0.50000000 0.50000000 1 " YLa,agm003283366,0.8602665199355847,109.5675594746775,97.80568280498711,5.537115068696814,"# generated using pymatgen data_LaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64640033 _cell_length_b 3.64640033 _cell_length_c 4.90956081 _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 'La1 Y1' _cell_volume 65.27867611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.49999985 1 " AlScAg2,agm002632407,0.3146274389177664,201.3252389085609,137.57980265123638,0.1050373093705892,"# generated using pymatgen data_ScAlAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60275658 _cell_length_b 4.60275658 _cell_length_c 4.60275658 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlAg2 _chemical_formula_sum 'Sc1 Al1 Ag2' _cell_volume 68.95075478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.50000000 1 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " N2ScZr,agm002346303,0.4416482141442113,542.2448811164446,456.628020372983,3.283421942869865,"# generated using pymatgen data_ZrScN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52950439 _cell_length_b 5.52950511 _cell_length_c 5.52950439 _cell_angle_alpha 33.48427503 _cell_angle_beta 33.48428846 _cell_angle_gamma 33.48427503 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScN2 _chemical_formula_sum 'Zr1 Sc1 N2' _cell_volume 45.83194949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000043 0.49999893 0.50000043 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 0.25036138 0.25036063 0.25036138 1 N N3 1 0.74963952 0.74963726 0.74963952 1 " FeTc2Hf3,agm003439799,0.3188253659496942,230.90901260291653,210.055599407838,0.1799834590680278,"# generated using pymatgen data_Hf3FeTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18538432 _cell_length_b 3.18538432 _cell_length_c 9.59038948 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3FeTc2 _chemical_formula_sum 'Hf3 Fe1 Tc2' _cell_volume 97.31054867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.66122887 1 Hf Hf2 1 0.00000000 0.00000000 0.33877120 1 Fe Fe3 1 0.50000000 0.50000000 0.50000003 1 Tc Tc4 1 0.50000000 0.50000000 0.82899336 1 Tc Tc5 1 0.50000000 0.50000000 0.17100671 1 " Rh7W,agm003262027,0.3525196394147568,265.9843844162584,253.20876545674903,0.479673467333722,"# generated using pymatgen data_Rh7W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37425041 _cell_length_b 5.37425041 _cell_length_c 5.37425041 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh7W _chemical_formula_sum 'Rh7 W1' _cell_volume 109.75863493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Rh Rh1 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh4 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh5 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.50000000 -0.50000000 1 W W7 1 0.00000000 0.00000000 0.00000000 1 " Ti2ZnGa,agm001115698,0.3776176297699781,271.0035372687571,228.86554427641252,0.6900258009473075,"# generated using pymatgen data_Ti2ZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78542901 _cell_length_b 2.78542901 _cell_length_c 7.70360253 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnGa _chemical_formula_sum 'Ti2 Zn1 Ga1' _cell_volume 59.76928449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74997077 1 Ti Ti1 1 0.00000000 0.00000000 0.25002920 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000000 1 " Ir2La2,subst479620,0.217340260996744,128.37226506340954,113.62825587705638,0.0004843535055247,"# generated using pymatgen data_LaIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44231969 _cell_length_b 4.44231969 _cell_length_c 5.69486225 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIr _chemical_formula_sum 'La2 Ir2' _cell_volume 97.32703059 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.66666700 0.33333300 0.75000000 1 La La1 1 0.33333300 0.66666700 0.25000000 1 Ir Ir2 1 1.00000000 0.00000000 0.50000000 1 Ir Ir3 1 0.00000000 0.00000000 1.00000000 1 " HRe2TcW,subst349431,1.0484317651928374,239.35482587655864,169.3229638483523,13.665122908158736,"# generated using pymatgen data_Re2TcHW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92235332 _cell_length_b 3.92235332 _cell_length_c 3.96959365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcHW _chemical_formula_sum 'Re2 Tc1 H1 W1' _cell_volume 61.07162489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 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 " HZnRu,agm001276955,0.3587906249470109,554.4859004957398,221.855132733962,0.4772956202870356,"# generated using pymatgen data_ZnHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87854145 _cell_length_b 2.87854044 _cell_length_c 4.15891956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnHRu _chemical_formula_sum 'Zn1 H1 Ru1' _cell_volume 29.84392392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.71033748 1 H H1 1 0.66666672 0.33333345 0.06317694 1 Ru Ru2 1 0.00000000 0.00000000 0.22648545 1 " H2Sc2Cd,agm002925922,0.1951336635795881,580.8348383579289,270.62218451147044,7.157610056703252e-05,"# generated using pymatgen data_Sc2CdH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14055890 _cell_length_b 6.14055890 _cell_length_c 6.14055890 _cell_angle_alpha 47.08699374 _cell_angle_beta 32.81301080 _cell_angle_gamma 32.81301080 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdH2 _chemical_formula_sum 'Sc2 Cd1 H2' _cell_volume 67.73642795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65655117 0.65655117 1 Sc Sc1 1 0.00000000 0.34344874 0.34344874 1 Cd Cd2 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 0.74999994 1 " NaMgAl4,agm001180757,0.568884700561831,285.2304074046025,243.90774120877165,4.845854873770581,"# generated using pymatgen data_NaMgAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47842645 _cell_length_b 5.47842645 _cell_length_c 5.47842645 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgAl4 _chemical_formula_sum 'Na1 Mg1 Al4' _cell_volume 116.26594037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 -0.75000000 2.25000000 -0.75000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.87430700 1.62476900 -0.37523100 1 Al Al3 1 -0.37523100 1.12569300 -0.37523100 1 Al Al4 1 -0.37523100 1.62476900 -0.87430700 1 Al Al5 1 -0.37523100 1.62476900 -0.37523100 1 " Be4MgRh,agm003204389,0.358621754962553,566.2143540503915,439.3632582409323,0.9412309462295684,"# generated using pymatgen data_MgBe4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39850407 _cell_length_b 4.39850407 _cell_length_c 4.39850407 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBe4Rh _chemical_formula_sum 'Mg1 Be4 Rh1' _cell_volume 60.17276889 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Be Be1 1 -0.37361490 1.62638510 -0.37361490 1 Be Be2 1 -0.37361490 1.62638510 -0.87915530 1 Be Be3 1 -0.37361490 1.12084470 -0.37361490 1 Be Be4 1 -0.87915530 1.62638510 -0.37361490 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " Al5FeLu,agm002249158,0.2329187511373609,332.6101059769751,280.5002040433181,0.0046934821095168,"# generated using pymatgen data_LuAl5Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13472135 _cell_length_b 4.13472135 _cell_length_c 6.72824186 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAl5Fe _chemical_formula_sum 'Lu1 Al5 Fe1' _cell_volume 115.02548923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.69044783 1 Al Al3 1 0.00000000 0.50000000 0.30955241 1 Al Al4 1 0.50000000 0.00000000 0.30955241 1 Al Al5 1 0.00000000 0.50000000 0.69044783 1 Fe Fe6 1 0.00000000 0.00000000 0.50000012 1 " Ti3Os,agm001281709,0.5712518642670044,283.6057004492805,258.20552117567314,5.192667007805647,"# generated using pymatgen data_Ti3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23927425 _cell_length_b 5.23927425 _cell_length_c 5.23927425 _cell_angle_alpha 50.15500438 _cell_angle_beta 62.05356796 _cell_angle_gamma 34.11301052 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Os _chemical_formula_sum 'Ti3 Os1' _cell_volume 61.28533516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26803030 0.00000000 0.26803030 1 Ti Ti1 1 0.50000017 0.50000000 0.00000017 1 Ti Ti2 1 0.73197018 1.00000000 0.73197018 1 Os Os3 1 0.00000017 0.50000000 0.50000017 1 " AlV2Ru3,agm003436347,0.6577618575861298,256.4538738058974,231.1849091460391,7.081460062576962,"# generated using pymatgen data_AlV2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96547045 _cell_length_b 2.96547045 _cell_length_c 8.94734922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2Ru3 _chemical_formula_sum 'Al1 V2 Ru3' _cell_volume 78.68312296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999997 1 V V1 1 0.50000000 0.50000000 0.83147591 1 V V2 1 0.50000000 0.50000000 0.16852402 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.67146024 1 Ru Ru5 1 0.00000000 0.00000000 0.32853969 1 " Co2Tc6Zr4,subst94965,0.6096173374852679,224.7100036389972,200.8372308512889,4.955666450488891,"# generated using pymatgen data_Zr2CoTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06618666 _cell_length_b 5.06618666 _cell_length_c 8.54138734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CoTc3 _chemical_formula_sum 'Zr4 Co2 Tc6' _cell_volume 189.85473050 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666800 0.43405753 1 Zr Zr1 1 0.66666600 0.33333400 0.56594247 1 Zr Zr2 1 0.66666700 0.33333400 0.93405753 1 Zr Zr3 1 0.33333400 0.66666800 0.06594247 1 Co Co4 1 0.00000000 0.00000000 1.00000000 1 Co Co5 1 1.00000000 1.00000000 0.50000000 1 Tc Tc6 1 0.16797453 0.33594906 0.75000000 1 Tc Tc7 1 0.16797553 0.83202347 0.75000000 1 Tc Tc8 1 0.33595006 0.16797553 0.25000000 1 Tc Tc9 1 0.83202547 0.66404994 0.25000000 1 Tc Tc10 1 0.66404994 0.83202447 0.75000000 1 Tc Tc11 1 0.83202547 0.16797553 0.25000000 1 " BeBV,agm002036192,0.1789203020010056,607.8913128553777,516.4382960522654,6.099138776242404e-06,"# generated using pymatgen data_BeVB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01346259 _cell_length_b 3.01346259 _cell_length_c 5.53487495 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVB _chemical_formula_sum 'Be2 V2 B2' _cell_volume 50.26196000 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Be Be1 1 0.50000000 0.50000000 0.49999989 1 V V2 1 0.00000000 0.50000000 0.85461465 1 V V3 1 0.50000000 0.00000000 0.14538513 1 B B4 1 0.00000000 0.50000000 0.26127474 1 B B5 1 0.50000000 0.00000000 0.73872504 1 " ZrMoTcW,agm001391187,0.2999850866967755,260.2547752964361,238.81969989828733,0.1163869027367993,"# generated using pymatgen data_ZrTcMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50311042 _cell_length_b 4.50311042 _cell_length_c 4.50311042 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTcMoW _chemical_formula_sum 'Zr1 Tc1 Mo1 W1' _cell_volume 64.56881134 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Ti2NbSb,agm001228307,0.4751813324528214,257.02614229208524,222.3512617928886,2.2349609004687765,"# generated using pymatgen data_Ti2NbSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35080928 _cell_length_b 4.35080928 _cell_length_c 3.65787764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbSb _chemical_formula_sum 'Ti2 Nb1 Sb1' _cell_volume 69.24194621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000024 1 Sb Sb3 1 0.50000000 0.50000000 0.50000024 1 " MgP2Co2,agm002343907,0.2215254033999547,391.03562927377766,312.8652973904585,0.0019975909984199,"# generated using pymatgen data_Mg(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20322096 _cell_length_b 5.20322096 _cell_length_c 5.20322096 _cell_angle_alpha 60.96996125 _cell_angle_beta 42.04371797 _cell_angle_gamma 42.04371797 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(CoP)2 _chemical_formula_sum 'Mg1 Co2 P2' _cell_volume 62.48637388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 -0.50000000 0.74999996 0.24999996 1 Co Co2 1 0.50000000 0.24999996 -0.25000004 1 P P3 1 0.00000000 0.62263595 0.62263595 1 P P4 1 0.00000000 0.37736380 0.37736380 1 " ScNiRuIn,agm001309934,0.1161016717759744,247.09256518980797,213.4008576488895,4.279264182219439e-55,"# generated using pymatgen data_ScInNiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44046141 _cell_length_b 4.44046141 _cell_length_c 4.44046141 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScInNiRu _chemical_formula_sum 'Sc1 In1 Ni1 Ru1' _cell_volume 61.91121150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Ti2CdTa,agm001115275,0.8262530624827508,194.22081689294447,138.5718820644821,7.303323357370492,"# generated using pymatgen data_TaTi2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25628454 _cell_length_b 3.25628454 _cell_length_c 6.62600827 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Cd _chemical_formula_sum 'Ta1 Ti2 Cd1' _cell_volume 70.25814338 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.77217595 1 Ti Ti2 1 0.00000000 0.00000000 0.22782419 1 Cd Cd3 1 0.50000000 0.50000000 0.50000010 1 " Al3SrPd,agm002367074,0.37478705965535,262.7510775362331,200.2413709926685,0.5759152714822455,"# generated using pymatgen data_SrAl3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30230670 _cell_length_b 6.30230670 _cell_length_c 6.30230670 _cell_angle_alpha 57.76794660 _cell_angle_beta 39.94378005 _cell_angle_gamma 39.94378005 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl3Pd _chemical_formula_sum 'Sr1 Al3 Pd1' _cell_volume 102.28120878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00886813 0.00886813 1 Al Al1 1 0.50000000 0.25494699 -0.24505301 1 Al Al2 1 0.00000000 0.40614288 0.40614288 1 Al Al3 1 -0.50000000 0.75494699 0.25494699 1 Pd Pd4 1 0.00000000 0.63526517 0.63526517 1 " VMo2,agm002029707,0.2576861416336761,319.85667000906074,288.5877899619106,0.0237574168916966,"# generated using pymatgen data_VMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33704115 _cell_length_b 4.33703963 _cell_length_c 2.67065019 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo2 _chemical_formula_sum 'V1 Mo2' _cell_volume 43.50453392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.33333351 0.66666701 0.16381093 1 Mo Mo2 1 0.66666672 0.33333345 0.83618891 1 " Cr2Mo4Os4Pt2,subst681897,0.6189610342238719,234.4766425195521,211.958942435492,5.469724015904588,"# generated using pymatgen data_CrMo2Os2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71842410 _cell_length_b 4.71690284 _cell_length_c 13.23901487 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMo2Os2Pt _chemical_formula_sum 'Cr2 Mo4 Os4 Pt2' _cell_volume 169.75782882 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99999900 0.00311581 0.25000000 1 Cr Cr1 1 0.00000000 0.99688319 0.75000000 1 Mo Mo2 1 0.00000200 0.32991340 0.57981782 1 Mo Mo3 1 0.99999900 0.67008660 0.42018218 1 Mo Mo4 1 0.00000000 0.32991340 0.92018218 1 Mo Mo5 1 0.99999900 0.67008660 0.07981782 1 Os Os6 1 0.50000100 0.84602995 0.58995449 1 Os Os7 1 0.50000000 0.15397005 0.41004551 1 Os Os8 1 0.50000000 0.84602995 0.91004551 1 Os Os9 1 0.49999900 0.15397105 0.08995449 1 Pt Pt10 1 0.49999900 0.50885540 0.25000000 1 Pt Pt11 1 0.50000100 0.49114360 0.75000000 1 " P2Ru2Lu,agm002177933,0.3636690713799797,317.73904774581416,218.9885303509836,0.5166603582084776,"# generated using pymatgen data_Lu(PRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45889129 _cell_length_b 5.45889129 _cell_length_c 5.45889129 _cell_angle_alpha 62.32346127 _cell_angle_beta 42.92551143 _cell_angle_gamma 42.92551143 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(PRu)2 _chemical_formula_sum 'Lu1 P2 Ru2' _cell_volume 74.54458724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.00000000 0.62282226 0.62282226 1 P P2 1 0.00000000 0.37717803 0.37717803 1 Ru Ru3 1 0.50000000 0.75000021 0.25000021 1 Ru Ru4 1 0.50000000 0.25000021 0.75000021 1 " Ti2RuRh,agm001115153,0.6204481230871883,225.2158082109895,187.10348169476669,4.873555418730198,"# generated using pymatgen data_Ti2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07407243 _cell_length_b 3.07407243 _cell_length_c 6.04914435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2RuRh _chemical_formula_sum 'Ti2 Ru1 Rh1' _cell_volume 57.16393790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75280001 1 Ti Ti1 1 0.00000000 0.00000000 0.24719999 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " Ti2TcRe,agm001228451,0.3997332581119378,282.85844300562144,242.3320925350721,1.0293056703536976,"# generated using pymatgen data_Ti2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35382877 _cell_length_b 4.35382877 _cell_length_c 3.07332419 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReTc _chemical_formula_sum 'Ti2 Re1 Tc1' _cell_volume 58.25739522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " Ti3MnRh2,agm003435952,0.4431052833865266,242.5086597349012,210.0786905305952,1.5342968128924137,"# generated using pymatgen data_Ti3MnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01809976 _cell_length_b 3.01809976 _cell_length_c 9.10305670 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3MnRh2 _chemical_formula_sum 'Ti3 Mn1 Rh2' _cell_volume 82.91907156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65361323 1 Ti Ti2 1 0.00000000 0.00000000 0.34638691 1 Mn Mn3 1 0.50000000 0.50000000 0.50000007 1 Rh Rh4 1 0.50000000 0.50000000 0.83182350 1 Rh Rh5 1 0.50000000 0.50000000 0.16817664 1 " Zn2Zr3Nb,agm003438161,0.7084208918027631,182.78734437030352,157.282243151398,5.842291559999557,"# generated using pymatgen data_Zr3NbZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39453262 _cell_length_b 3.39453262 _cell_length_c 9.64210201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3NbZn2 _chemical_formula_sum 'Zr3 Nb1 Zn2' _cell_volume 111.10451149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66898549 1 Zr Zr2 1 0.00000000 0.00000000 0.33101441 1 Nb Nb3 1 0.50000000 0.50000000 0.49999996 1 Zn Zn4 1 0.50000000 0.50000000 0.83434581 1 Zn Zn5 1 0.50000000 0.50000000 0.16565411 1 " Si2TcRu,agm002740636,0.5381718507861281,283.02197243883694,242.12151586840156,3.973754554369959,"# generated using pymatgen data_Si2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13691934 _cell_length_b 4.13691934 _cell_length_c 4.13691934 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2TcRu _chemical_formula_sum 'Si2 Tc1 Ru1' _cell_volume 50.06291821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 -0.25000000 0.75000000 -0.25000000 1 Si Si1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " LiAlCaY,agm001319516,0.3101875469524405,241.24950664740763,194.57585251751937,0.1305005639639296,"# generated using pymatgen data_LiCaYAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19860695 _cell_length_b 5.19860695 _cell_length_c 5.19860695 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaYAl _chemical_formula_sum 'Li1 Ca1 Y1 Al1' _cell_volume 99.34498544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Y Y2 1 -0.25000000 0.75000000 -0.25000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " LiMg,agm003186100,0.3083472627131569,298.54940087903464,248.29502106787385,0.1575783195286506,"# generated using pymatgen data_LiMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34705537 _cell_length_b 3.34705537 _cell_length_c 7.23432213 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg _chemical_formula_sum 'Li2 Mg2' _cell_volume 81.04451659 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.11072486 1 Li Li1 1 0.00000000 0.50000000 0.88927500 1 Mg Mg2 1 0.50000000 0.00000000 0.64324634 1 Mg Mg3 1 0.00000000 0.50000000 0.35675352 1 " VGaTcRu,agm001310561,0.4059078827278257,254.0745275645948,233.15643202180573,1.0791075315609109,"# generated using pymatgen data_VGaTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23208950 _cell_length_b 4.23208950 _cell_length_c 4.23208950 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaTcRu _chemical_formula_sum 'V1 Ga1 Tc1 Ru1' _cell_volume 53.59811699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " AlCo2Zn,agm002134565,0.1092536931536541,298.4492158337756,260.44256742741845,2.057570992501037e-200,"# generated using pymatgen data_AlZnCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99263031 _cell_length_b 3.99263031 _cell_length_c 3.99263031 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnCo2 _chemical_formula_sum 'Al1 Zn1 Co2' _cell_volume 45.00515915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 -0.25000000 0.75000000 -0.25000000 1 Co Co3 1 -0.75000000 2.25000000 -0.75000000 1 " CClSc2,agm005117774,0.2559474452997431,460.89098019059867,384.407547249216,0.0287989312905562,"# generated using pymatgen data_Sc2CCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56877587 _cell_length_b 6.56877581 _cell_length_c 6.56877587 _cell_angle_alpha 29.64228472 _cell_angle_beta 29.64223637 _cell_angle_gamma 29.64228472 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CCl _chemical_formula_sum 'Sc2 C1 Cl1' _cell_volume 61.38041585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93888067 0.93888385 0.93888067 1 Sc Sc1 1 0.72834850 0.72835096 0.72834850 1 C C2 1 0.33121506 0.33121618 0.33121506 1 Cl Cl3 1 0.50152378 0.50152548 0.50152378 1 " Al2CoRu,agm003189770,0.1683082725363783,321.6164066788711,279.23733357820765,1.7806408430195958e-07,"# generated using pymatgen data_Al2CoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08036533 _cell_length_b 4.08036533 _cell_length_c 2.96024384 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoRu _chemical_formula_sum 'Al2 Co1 Ru1' _cell_volume 49.28622825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.49999986 1 Al Al1 1 0.00000000 0.50000000 0.49999986 1 Co Co2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " AlMoHf2,agm001150858,0.5169355115046407,202.30344997222377,170.74571928596848,2.415931542510697,"# generated using pymatgen data_Hf2AlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38264836 _cell_length_b 3.38264836 _cell_length_c 6.35032694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2AlMo _chemical_formula_sum 'Hf2 Al1 Mo1' _cell_volume 72.66240886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76196144 1 Hf Hf1 1 0.00000000 0.00000000 0.23803867 1 Al Al2 1 0.50000000 0.50000000 0.50000005 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " ZnNbRu2,agm001232746,0.2917307086281719,221.50890320411813,194.9366983215149,0.0715838832193211,"# generated using pymatgen data_NbZnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19113852 _cell_length_b 4.19113852 _cell_length_c 3.23940222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnRu2 _chemical_formula_sum 'Nb1 Zn1 Ru2' _cell_volume 56.90218003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " LiAlGaPd,agm001361106,0.3071897413138914,283.6640924691712,204.78810660053108,0.1255584192586844,"# generated using pymatgen data_LiAlGaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27323186 _cell_length_b 4.27323186 _cell_length_c 4.27323186 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlGaPd _chemical_formula_sum 'Li1 Al1 Ga1 Pd1' _cell_volume 55.17652899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Ga Ga2 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " ScRh3,agm001830399,0.4350783623074803,219.82008104192312,205.0018601363965,1.3673653519440685,"# generated using pymatgen data_ScRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87294797 _cell_length_b 3.87294797 _cell_length_c 3.87294797 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRh3 _chemical_formula_sum 'Sc1 Rh3' _cell_volume 58.09315843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " NiPd2Sn,agm002297084,0.1130530754317803,176.03248653750578,152.26336635333922,8.380858747577711e-82,"# generated using pymatgen data_NiSnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89117866 _cell_length_b 3.89117866 _cell_length_c 3.87722489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiSnPd2 _chemical_formula_sum 'Ni1 Sn1 Pd2' _cell_volume 58.70611413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.50000000 0.49999990 1 Pd Pd3 1 0.50000000 0.00000000 0.49999990 1 " Si3LaPt,agm002186783,0.3834346254525385,298.5474149425254,223.3548011648108,0.7415771987123427,"# generated using pymatgen data_LaSi3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68509110 _cell_length_b 5.68509110 _cell_length_c 5.68509110 _cell_angle_alpha 65.17526757 _cell_angle_beta 44.77143481 _cell_angle_gamma 44.77143481 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSi3Pt _chemical_formula_sum 'La1 Si3 Pt1' _cell_volume 89.81780787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00346814 0.00346814 1 Si Si1 1 0.50000000 0.26535751 -0.23464249 1 Si Si2 1 -0.50000000 0.76535751 0.26535751 1 Si Si3 1 0.00000000 0.40091616 0.40091616 1 Pt Pt4 1 0.00000000 0.65265002 0.65265002 1 " Ti4Pb,agm003297171,0.8959909527613533,195.61668066518135,143.99663373736442,8.877701062106592,"# generated using pymatgen data_Ti4Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21105083 _cell_length_b 5.21105083 _cell_length_c 5.21105083 _cell_angle_alpha 137.71226152 _cell_angle_beta 82.52390974 _cell_angle_gamma 82.52390974 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Pb _chemical_formula_sum 'Ti4 Pb1' _cell_volume 88.80316898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79274210 0.38987764 0.81737734 1 Ti Ti1 1 0.42749970 0.18262047 0.38987837 1 Ti Ti2 1 0.20725790 0.61012017 0.18262047 1 Ti Ti3 1 0.57250030 0.81737734 0.61011944 1 Pb Pb4 1 0.00000000 0.00000000 0.00000000 1 " MgRh2Pb,agm002286442,0.234974520524157,173.43683607317226,139.1062343551772,0.0027200901474012,"# generated using pymatgen data_MgRh2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50467115 _cell_length_b 4.50467115 _cell_length_c 4.50467115 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRh2Pb _chemical_formula_sum 'Mg1 Rh2 Pb1' _cell_volume 64.63597097 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.75000000 0.75000000 0.75000000 1 Rh Rh2 1 0.25000000 0.25000000 0.25000000 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 " Co3Zr2Mo,agm003195553,0.5531274394346646,209.05688700945535,178.02521768294582,3.2173646449689546,"# generated using pymatgen data_Zr2Co3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90977803 _cell_length_b 4.90977972 _cell_length_c 4.90977803 _cell_angle_alpha 61.64767140 _cell_angle_beta 61.64767359 _cell_angle_gamma 61.64767140 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Co3Mo _chemical_formula_sum 'Zr2 Co3 Mo1' _cell_volume 86.78157371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72416049 0.72415927 0.72416049 1 Zr Zr1 1 0.32097148 0.32097094 0.32097148 1 Co Co2 1 -0.18293867 0.33089595 0.33089623 1 Co Co3 1 0.33089623 0.33089595 -0.18293867 1 Co Co4 1 0.33089616 -0.18293882 0.33089616 1 Mo Mo5 1 -0.02398458 -0.02398454 -0.02398458 1 " ZnGeRh2,agm001113904,0.2548583590111631,210.92122200729108,183.01752708382045,0.0129052544011783,"# generated using pymatgen data_ZnGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99438363 _cell_length_b 2.99438363 _cell_length_c 5.99898709 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGeRh2 _chemical_formula_sum 'Zn1 Ge1 Rh2' _cell_volume 53.78891786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ge Ge1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.75902852 1 Rh Rh3 1 0.00000000 0.00000000 0.24097143 1 " Cr2TcW,agm003177182,0.7531115429341231,280.2192941474972,254.43494870270737,10.895909290862122,"# generated using pymatgen data_Cr2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19847292 _cell_length_b 4.19847292 _cell_length_c 2.96840013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2TcW _chemical_formula_sum 'Cr2 Tc1 W1' _cell_volume 52.32450809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.50000000 0.50000028 1 W W3 1 0.00000000 0.00000000 0.50000028 1 " TcTa2W,agm003193018,0.2052487121595228,245.6304447219868,228.07384205330823,0.0002497850099527,"# generated using pymatgen data_Ta2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50133956 _cell_length_b 4.50133956 _cell_length_c 3.17542048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcW _chemical_formula_sum 'Ta2 Tc1 W1' _cell_volume 64.34055330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.50000000 0.50000000 0.49999986 1 W W3 1 0.00000000 0.00000000 0.49999986 1 " TiVPt2,agm001229256,0.3998748574731252,258.4961943001282,223.75809258400292,0.952233434675772,"# generated using pymatgen data_TiVPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84992400 _cell_length_b 3.84992400 _cell_length_c 3.86654412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVPt2 _chemical_formula_sum 'Ti1 V1 Pt2' _cell_volume 57.30958767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.50000000 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " TiCuZr2,agm001115462,0.5343835026359235,209.2883852174865,173.98037697075986,2.7851552580981345,"# generated using pymatgen data_Zr2TiCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06993691 _cell_length_b 3.06993691 _cell_length_c 7.69779004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiCu _chemical_formula_sum 'Zr2 Ti1 Cu1' _cell_volume 72.54791930 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76528564 1 Zr Zr1 1 0.00000000 0.00000000 0.23471452 1 Ti Ti2 1 0.50000000 0.50000000 0.50000008 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " CoNi2Mo,agm003176362,0.2890323293800153,291.314659929905,273.6129419285083,0.0910385049381078,"# generated using pymatgen data_CoNi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36515098 _cell_length_b 4.36515098 _cell_length_c 4.36515098 _cell_angle_alpha 70.67467668 _cell_angle_beta 48.28193372 _cell_angle_gamma 48.28193372 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoNi2Mo _chemical_formula_sum 'Co1 Ni2 Mo1' _cell_volume 45.39742800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 -0.50000000 0.75000000 0.25000000 1 Ni Ni1 1 0.50000000 0.25000000 -0.25000000 1 Ni Ni2 1 0.00000000 0.50000000 0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " ScNbRuIr,agm001312027,0.8272395943998272,183.57789458040875,157.80965384610272,8.284788717132866,"# generated using pymatgen data_ScNbIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47098740 _cell_length_b 4.47098740 _cell_length_c 4.47098740 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbIrRu _chemical_formula_sum 'Sc1 Nb1 Ir1 Ru1' _cell_volume 63.19683686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 1.00000000 0.00000000 1.00000000 1 Ir Ir2 1 0.25000000 0.25000000 0.25000000 1 Ru Ru3 1 0.75000000 0.75000000 0.75000000 1 " Ga3Ta,agm003187567,0.2293469131331322,206.2138006425985,179.60837179500442,0.0022646367543909,"# generated using pymatgen data_TaGa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07850133 _cell_length_b 5.07850133 _cell_length_c 5.07850133 _cell_angle_alpha 63.46451480 _cell_angle_beta 43.66608309 _cell_angle_gamma 43.66608309 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGa3 _chemical_formula_sum 'Ta1 Ga3' _cell_volume 61.63233467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.50000000 0.50000000 1 Ga Ga2 1 0.50000000 0.75000000 0.25000000 1 Ga Ga3 1 0.50000000 0.25000000 0.75000000 1 " Hf2IrTa,subst1669209,1.4299290996942473,111.18484437034232,31.5824127333257,3.897192192277605,"# generated using pymatgen data_Hf2TaIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17864982 _cell_length_b 4.74455169 _cell_length_c 4.74455169 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TaIr _chemical_formula_sum 'Hf2 Ta1 Ir1' _cell_volume 71.55385753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Hf Hf1 1 0.00000000 0.00000000 0.50000000 1 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " V2MoTc,agm001150793,0.2934403150546122,326.3965844601718,298.3490208282883,0.1163878987928146,"# generated using pymatgen data_V2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00928791 _cell_length_b 3.00928791 _cell_length_c 6.04552399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcMo _chemical_formula_sum 'V2 Tc1 Mo1' _cell_volume 54.74713894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75278391 1 V V1 1 0.00000000 0.00000000 0.24721604 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " Sc2CoRu,agm001222837,0.1827820025908831,269.10078799019124,236.6064853712195,6.605288693131424e-06,"# generated using pymatgen data_Sc2CoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41247377 _cell_length_b 4.41247377 _cell_length_c 3.13014712 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CoRu _chemical_formula_sum 'Sc2 Co1 Ru1' _cell_volume 60.94372896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 0.00000000 0.00000000 0.50000028 1 Ru Ru3 1 0.50000000 0.50000000 0.50000028 1 " TiAs,agm002190855,0.3225996384512908,279.41639476646947,235.3321799959247,0.2232525778331634,"# generated using pymatgen data_TiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60543831 _cell_length_b 3.60543705 _cell_length_c 6.07200519 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAs _chemical_formula_sum 'Ti2 As2' _cell_volume 68.35632433 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000012 1 As As2 1 0.66666672 0.33333345 0.75000018 1 As As3 1 0.33333351 0.66666701 0.25000006 1 " MoTc,agm003165323,1.1151550288968524,209.06055884313756,189.08621383738412,16.493658614348966,"# generated using pymatgen data_TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12253950 _cell_length_b 5.12253950 _cell_length_c 5.12253950 _cell_angle_alpha 50.41994093 _cell_angle_beta 62.99337409 _cell_angle_gamma 35.22058468 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo _chemical_formula_sum 'Tc2 Mo2' _cell_volume 59.07811326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11727259 0.75000014 0.36727244 1 Tc Tc1 1 0.88272727 0.25000014 0.63272713 1 Mo Mo2 1 0.63168493 0.75000014 0.88168479 1 Mo Mo3 1 0.36831493 0.25000014 0.11831479 1 " AlNi4Zr,agm002197314,0.5655177636810341,194.54161184947407,135.5018698366045,2.647854434970547,"# generated using pymatgen data_ZrAlNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74535242 _cell_length_b 4.74535242 _cell_length_c 4.74535242 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlNi4 _chemical_formula_sum 'Zr1 Al1 Ni4' _cell_volume 75.55973317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Al Al1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.62708920 0.87569640 -0.12430360 1 Ni Ni3 1 -0.12430360 0.87569640 -0.62708920 1 Ni Ni4 1 -0.12430360 0.37291080 -0.12430360 1 Ni Ni5 1 -0.12430360 0.87569640 -0.12430360 1 " PSc2Hg,agm003179397,0.2721310011051716,226.20895231066345,126.59244616237233,0.0212126359437155,"# generated using pymatgen data_Sc2HgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57444092 _cell_length_b 7.57444125 _cell_length_c 7.57444092 _cell_angle_alpha 27.54475814 _cell_angle_beta 27.54474218 _cell_angle_gamma 27.54475814 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2HgP _chemical_formula_sum 'Sc2 Hg1 P1' _cell_volume 82.02988271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76540742 0.76540742 0.76540742 1 Sc Sc1 1 0.23459307 0.23459307 0.23459307 1 Hg Hg2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 0.50000024 0.50000024 0.50000024 1 " ScTi5,agm002184885,0.499851751488768,253.0524552093048,221.62230331210472,2.74882342481151,"# generated using pymatgen data_ScTi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14076819 _cell_length_b 5.14076639 _cell_length_c 4.62474302 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTi5 _chemical_formula_sum 'Sc1 Ti5' _cell_volume 105.84590903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Ti Ti1 1 0.00000016 0.64788892 0.00000000 1 Ti Ti2 1 0.35211147 0.35211154 0.00000000 1 Ti Ti3 1 0.64788870 0.00000000 0.00000000 1 Ti Ti4 1 0.33333351 0.66666701 0.50000011 1 Ti Ti5 1 0.66666672 0.33333345 0.50000011 1 " NbS2,subst36155,1.5954761588051272,177.63652420510252,109.67086415302808,15.412177440618196,"# generated using pymatgen data_NbS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31857889 _cell_length_b 3.31857889 _cell_length_c 5.85127754 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbS2 _chemical_formula_sum 'Nb1 S2' _cell_volume 55.80660749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 S S1 1 0.33333300 0.66666700 0.26598352 1 S S2 1 0.66666700 0.33333300 0.73401648 1 " FeTcHfTa,agm001391800,0.1152502002955781,273.3489680841729,247.78731273626664,1.4590239110889127e-60,"# generated using pymatgen data_HfTaFeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41886459 _cell_length_b 4.41886459 _cell_length_c 4.41886459 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaFeTc _chemical_formula_sum 'Hf1 Ta1 Fe1 Tc1' _cell_volume 61.01225563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe2 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc3 1 -0.25000000 0.75000000 -0.25000000 1 " N2TiHf,agm002163334,0.7866404750398107,424.0852386847093,315.08154638941306,14.963462890676135,"# generated using pymatgen data_HfTiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34530916 _cell_length_b 5.34530916 _cell_length_c 5.34530916 _cell_angle_alpha 70.86693809 _cell_angle_beta 48.40342128 _cell_angle_gamma 48.40342128 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiN2 _chemical_formula_sum 'Hf2 Ti2 N4' _cell_volume 83.65388711 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Hf Hf1 1 0.50000000 0.25000000 -0.25000000 1 Ti Ti2 1 -0.50000000 0.75000000 0.25000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 -0.50000000 0.99716986 0.49716986 1 N N5 1 0.00000000 0.75283024 0.75283024 1 N N6 1 0.00000000 0.24716986 0.24716986 1 N N7 1 -0.50000000 0.50283019 0.00283019 1 " Rh3Pt,agm003186775,0.3766991172080969,241.8648733749401,222.78041998338136,0.6607630389844954,"# generated using pymatgen data_PtRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69402900 _cell_length_b 2.69402900 _cell_length_c 7.65841860 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh3 _chemical_formula_sum 'Pt1 Rh3' _cell_volume 55.58321106 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 0.00000000 0.00000000 0.49999993 1 Rh Rh2 1 0.50000000 0.50000000 0.25762532 1 Rh Rh3 1 0.50000000 0.50000000 0.74237453 1 " Sc2CuOs,agm003187242,0.2120754335190276,251.889630411298,202.0632244732395,0.000495417685257,"# generated using pymatgen data_Sc2CuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47833834 _cell_length_b 4.47833834 _cell_length_c 3.24161386 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuOs _chemical_formula_sum 'Sc2 Cu1 Os1' _cell_volume 65.01223314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.50000000 0.50000000 0.49999972 1 Os Os3 1 0.00000000 0.00000000 0.49999972 1 " LiAlPt2,agm003163683,0.1878474405188851,269.9376346992889,155.8274574616626,1.1885581573465629e-05,"# generated using pymatgen data_LiAlPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02837420 _cell_length_b 4.02837420 _cell_length_c 3.27258272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlPt2 _chemical_formula_sum 'Li1 Al1 Pt2' _cell_volume 53.10681351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000025 1 Al Al1 1 0.50000000 0.50000000 0.50000025 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " Mo,agm003157176,0.4249429518477879,289.720634292704,272.1563052962572,1.6106305056952794,"# generated using pymatgen data_Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71119350 _cell_length_b 2.71119350 _cell_length_c 2.71119350 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo _chemical_formula_sum Mo1 _cell_volume 15.34121141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " LiCY2Os,agm001615525,0.2115462308757037,364.942134110226,196.6074989539954,0.0004547712797886,"# generated using pymatgen data_LiY2OsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93602953 _cell_length_b 4.93602953 _cell_length_c 3.88035102 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2OsC _chemical_formula_sum 'Li1 Y2 Os1 C1' _cell_volume 94.54237604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Be5Zr,agm003203241,0.3493987375036148,526.8175992543631,373.0200181507794,0.6641119942134825,"# generated using pymatgen data_ZrBe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53665049 _cell_length_b 4.53664891 _cell_length_c 3.44767745 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe5 _chemical_formula_sum 'Zr1 Be5' _cell_volume 61.45082274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.66666672 0.33333345 0.00000000 1 Be Be2 1 0.33333351 0.66666701 0.00000000 1 Be Be3 1 0.00000012 0.50000023 0.49999974 1 Be Be4 1 0.50000012 0.50000023 0.49999974 1 Be Be5 1 0.50000000 0.00000000 0.49999974 1 " Mo6Si2Ti4,subst7553,0.4505916058785473,266.8517981441309,236.32754476691412,1.8688075909785515,"# generated using pymatgen data_Ti2SiMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11146509 _cell_length_b 5.11146509 _cell_length_c 8.33284650 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SiMo3 _chemical_formula_sum 'Ti4 Si2 Mo6' _cell_volume 188.54490948 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.33333300 0.66666700 0.56283304 1 Ti Ti1 1 0.66666700 0.33333300 0.43716696 1 Ti Ti2 1 0.66666700 0.33333300 0.06283304 1 Ti Ti3 1 0.33333300 0.66666700 0.93716696 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 Si Si5 1 0.00000000 0.00000000 0.50000000 1 Mo Mo6 1 0.17108611 0.34217221 0.25000000 1 Mo Mo7 1 0.82891389 0.65782779 0.75000000 1 Mo Mo8 1 0.65782779 0.82891389 0.25000000 1 Mo Mo9 1 0.34217221 0.17108611 0.75000000 1 Mo Mo10 1 0.17108611 0.82891389 0.25000000 1 Mo Mo11 1 0.82891389 0.17108611 0.75000000 1 " Nb2MoRh,agm002166655,1.0256156765514626,181.25270603764244,151.04112205526533,11.679468405993042,"# generated using pymatgen data_Nb2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48585601 _cell_length_b 4.48585601 _cell_length_c 4.48585601 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoRh _chemical_formula_sum 'Nb2 Mo1 Rh1' _cell_volume 63.82943354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " ScTiOs2,agm001116082,0.2785792999593904,272.2673806862029,232.68664649911776,0.0514469968229548,"# generated using pymatgen data_ScTiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10185582 _cell_length_b 3.10185582 _cell_length_c 6.31593368 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiOs2 _chemical_formula_sum 'Sc1 Ti1 Os2' _cell_volume 60.76881591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.76522123 1 Os Os3 1 0.00000000 0.00000000 0.23477867 1 " ScLa3,agm001280844,1.2148968193305445,102.6144554191358,87.99436882963546,8.687500937932578,"# generated using pymatgen data_La3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14094743 _cell_length_b 6.14094743 _cell_length_c 6.14094743 _cell_angle_alpha 69.68704776 _cell_angle_beta 47.65650235 _cell_angle_gamma 47.65650235 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Sc _chemical_formula_sum 'La3 Sc1' _cell_volume 124.08340577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 0.75000005 1 La La1 1 0.50000000 0.75000005 0.25000005 1 La La2 1 0.00000000 0.50000005 0.50000005 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " Ru2OsIr,agm003958381,0.718538030114114,219.8339495067936,207.3804559799872,7.9438161209885,"# generated using pymatgen data_IrOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79832499 _cell_length_b 3.79832499 _cell_length_c 3.78942552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrOsRu2 _chemical_formula_sum 'Ir1 Os1 Ru2' _cell_volume 54.67107543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Os Os1 1 0.00000000 0.00000000 0.50000010 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " AlZrRu2,agm001198055,0.2731775273031223,261.7098724049098,227.84548672982328,0.0399564361800994,"# generated using pymatgen data_ZrAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34405010 _cell_length_b 4.34405010 _cell_length_c 3.18876301 _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 60.17441736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Al Al1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " ScNi4Zn,agm002184655,0.2227265214263004,228.64044216765956,187.2091740317172,0.0013348614784051,"# generated using pymatgen data_ScZnNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71205483 _cell_length_b 4.71205483 _cell_length_c 4.71205483 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnNi4 _chemical_formula_sum 'Sc1 Zn1 Ni4' _cell_volume 73.98028660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.12422730 0.87577270 -0.62731810 1 Ni Ni3 1 -0.62731810 0.87577270 -0.12422730 1 Ni Ni4 1 -0.12422730 0.37268190 -0.12422730 1 Ni Ni5 1 -0.12422730 0.87577270 -0.12422730 1 " LiSiCo2,agm002342854,0.1381710623009279,369.1042984510926,321.4509040736049,1.1600866557958454e-15,"# generated using pymatgen data_LiCo2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81938687 _cell_length_b 3.81938687 _cell_length_c 3.81938687 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCo2Si _chemical_formula_sum 'Li1 Co2 Si1' _cell_volume 39.39725424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.25000000 0.75000000 -0.25000000 1 Co Co2 1 -0.75000000 2.25000000 -0.75000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 " Tc3Ir,agm003189673,0.5319884895977794,276.7208042246817,262.6454994153158,4.124531775488296,"# generated using pymatgen data_Tc3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71699476 _cell_length_b 4.33328060 _cell_length_c 4.73528443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Ir _chemical_formula_sum 'Tc3 Ir1' _cell_volume 55.75087441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 0.33438992 1 Tc Tc1 1 0.50000000 0.00000000 0.50212286 1 Tc Tc2 1 0.50000000 0.50000013 0.83248172 1 Ir Ir3 1 0.00000000 0.00000000 0.99767288 1 " Zr6SnTl,agm003765515,0.7895783056073519,170.11666501510368,146.42045859336116,6.97550737706822,"# generated using pymatgen data_Zr6TlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57711078 _cell_length_b 5.57711078 _cell_length_c 5.57711078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6TlSn _chemical_formula_sum 'Zr6 Tl1 Sn1' _cell_volume 173.47137240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74947220 1 Zr Zr1 1 0.00000000 0.25052780 0.50000000 1 Zr Zr2 1 0.74947220 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.74947220 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.25052780 1 Zr Zr5 1 0.25052780 0.50000000 0.00000000 1 Tl Tl6 1 0.50000000 0.50000000 0.50000000 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " LiAl2Ni,agm002694767,0.2030842617663888,405.1927179740297,341.51773648801384,0.000283011218377,"# generated using pymatgen data_LiAl2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12275158 _cell_length_b 4.12275158 _cell_length_c 4.12275158 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Ni _chemical_formula_sum 'Li1 Al2 Ni1' _cell_volume 49.55032443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 -0.50000000 1.50000000 -0.50000000 1 " BeTi3Co2,agm003435915,0.6775906032664368,223.5766484841901,187.27785941846537,6.221346019167986,"# generated using pymatgen data_Ti3BeCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96658331 _cell_length_b 2.96658331 _cell_length_c 8.53156133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3BeCo2 _chemical_formula_sum 'Ti3 Be1 Co2' _cell_volume 75.08299947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66632056 1 Ti Ti2 1 0.00000000 0.00000000 0.33367958 1 Be Be3 1 0.50000000 0.50000000 0.50000007 1 Co Co4 1 0.50000000 0.50000000 0.83067668 1 Co Co5 1 0.50000000 0.50000000 0.16932346 1 " Ru2RhW,agm003192947,0.4054660816357379,255.49214331833505,239.3831549563732,1.1008713779230417,"# generated using pymatgen data_Ru2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82304762 _cell_length_b 3.82304762 _cell_length_c 3.80325570 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2RhW _chemical_formula_sum 'Ru2 Rh1 W1' _cell_volume 55.58721819 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh2 1 0.00000000 0.00000000 0.50000020 1 W W3 1 0.50000000 0.50000000 0.50000020 1 " BeTiGa,agm003605201,0.250255520304891,392.22254581373073,291.4680670002176,0.0157700955033978,"# generated using pymatgen data_TiBeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91017083 _cell_length_b 3.91016946 _cell_length_c 5.87157899 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeGa _chemical_formula_sum 'Ti2 Be2 Ga2' _cell_volume 77.74577539 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Be Be2 1 0.66666672 0.33333345 0.75000010 1 Be Be3 1 0.33333351 0.66666701 0.25000003 1 Ga Ga4 1 0.33333351 0.66666701 0.75000010 1 Ga Ga5 1 0.66666672 0.33333345 0.25000003 1 " Be2ZnRh3,agm003438156,0.3070128054436657,312.8813905818781,242.13314567093457,0.1476134496561191,"# generated using pymatgen data_Be2ZnRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79546698 _cell_length_b 2.79546698 _cell_length_c 8.72351188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2ZnRh3 _chemical_formula_sum 'Be2 Zn1 Rh3' _cell_volume 68.17106661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84513278 1 Be Be1 1 0.50000000 0.50000000 0.15486712 1 Zn Zn2 1 0.50000000 0.50000000 0.49999994 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.69044351 1 Rh Rh5 1 0.00000000 0.00000000 0.30955639 1 " Cr4NbRe,agm001173527,2.363085356848972,190.9719914348674,139.8058101564469,28.414282243071757,"# generated using pymatgen data_NbCr4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77678020 _cell_length_b 4.77678020 _cell_length_c 4.77678020 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr4Re _chemical_formula_sum 'Nb1 Cr4 Re1' _cell_volume 77.07096123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 -0.87396740 1.62465580 -0.37534420 1 Cr Cr2 1 -0.37534420 1.12603260 -0.37534420 1 Cr Cr3 1 -0.37534420 1.62465580 -0.87396740 1 Cr Cr4 1 -0.37534420 1.62465580 -0.37534420 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " Sc2GaOs,agm001136473,0.2385663571378058,257.9848820162031,210.20510833169703,0.005332405342132,"# generated using pymatgen data_Sc2GaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26929648 _cell_length_b 3.26929648 _cell_length_c 6.39912804 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GaOs _chemical_formula_sum 'Sc2 Ga1 Os1' _cell_volume 68.39579697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76537159 1 Sc Sc1 1 0.00000000 0.00000000 0.23462820 1 Ga Ga2 1 0.50000000 0.50000000 0.49999990 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " H6MgRb2Ir,agm004965031,0.6510836278479725,803.281736702088,174.12469175577817,5.208371262494221,"# generated using pymatgen data_Rb2MgH6Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20337190 _cell_length_b 6.20336973 _cell_length_c 5.11227322 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2MgH6Ir _chemical_formula_sum 'Rb2 Mg1 H6 Ir1' _cell_volume 170.37274588 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.66666672 0.33333345 0.18124733 1 Rb Rb1 1 0.33333351 0.66666701 0.81875291 1 Mg Mg2 1 0.00000000 0.00000000 0.50000012 1 H H3 1 0.87018781 0.74037562 0.80960379 1 H H4 1 0.87018761 0.12981242 0.80960379 1 H H5 1 0.25962481 0.12981242 0.80960379 1 H H6 1 0.12981262 0.87018804 0.19039633 1 H H7 1 0.74037542 0.87018804 0.19039633 1 H H8 1 0.12981242 0.25962484 0.19039633 1 Ir Ir9 1 0.00000000 0.00000000 0.00000000 1 " TiVW2,agm001116166,0.7182897091878568,249.97605761247456,196.6342092110032,7.5748276803484975,"# generated using pymatgen data_TiVW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07663153 _cell_length_b 3.07663153 _cell_length_c 6.26761529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVW2 _chemical_formula_sum 'Ti1 V1 W2' _cell_volume 59.32712511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 V V1 1 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.76101716 1 W W3 1 0.00000000 0.00000000 0.23898299 1 " ZrRh3,agm002194463,0.4123134790150408,226.80147992703567,208.08451735636208,1.0498291612051267,"# generated using pymatgen data_ZrRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58685082 _cell_length_b 5.58684887 _cell_length_c 4.43836190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRh3 _chemical_formula_sum 'Zr2 Rh6' _cell_volume 119.97404186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Zr Zr1 1 0.33333351 0.66666701 0.75000013 1 Rh Rh2 1 0.67648354 0.83824208 0.25000000 1 Rh Rh3 1 0.83824179 0.16175838 0.75000013 1 Rh Rh4 1 0.32351669 0.16175838 0.75000013 1 Rh Rh5 1 0.16175854 0.83824208 0.25000000 1 Rh Rh6 1 0.16175838 0.32351676 0.25000000 1 Rh Rh7 1 0.83824185 0.67648370 0.75000013 1 " MgZrRuRh,agm001313725,0.2316149286143817,231.48737796992543,207.5585773999237,0.0031374149688176,"# generated using pymatgen data_MgZrRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46944052 _cell_length_b 4.46944052 _cell_length_c 4.46944052 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrRuRh _chemical_formula_sum 'Mg1 Zr1 Ru1 Rh1' _cell_volume 63.13126470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 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 " Li2BePt,agm003172681,0.4389659022693647,367.1123042626636,202.28814782188076,1.4155078372183558,"# generated using pymatgen data_Li2BePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02247978 _cell_length_b 4.02247978 _cell_length_c 4.02247978 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2BePt _chemical_formula_sum 'Li2 Be1 Pt1' _cell_volume 46.02211915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.25000000 0.25000000 0.25000000 1 Be Be2 1 0.50000000 0.50000000 0.50000000 1 Pt Pt3 1 0.75000000 0.75000000 0.75000000 1 " NAlY3,agm002164213,0.2119025557816087,317.8612877537844,232.87892976329732,0.0005602708293461,"# generated using pymatgen data_Y3AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72614621 _cell_length_b 4.72614621 _cell_length_c 4.72614621 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3AlN _chemical_formula_sum 'Y3 Al1 N1' _cell_volume 105.56536614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.50000000 0.50000000 1 Y Y2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " MoRhPt2,agm003192792,0.5284622292283373,212.9168516413609,198.04358721991144,3.036871519766511,"# generated using pymatgen data_MoPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75036511 _cell_length_b 4.75036511 _cell_length_c 4.75036511 _cell_angle_alpha 70.46314550 _cell_angle_beta 48.14816956 _cell_angle_gamma 48.14816956 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPt2Rh _chemical_formula_sum 'Mo1 Pt2 Rh1' _cell_volume 58.27950761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999995 0.24999995 1 Pt Pt1 1 0.00000000 0.49999990 0.49999990 1 Pt Pt2 1 0.50000000 0.24999995 -0.25000005 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " RhPt,agm002127966,0.4303337213565053,208.8666057438385,188.5363482553608,1.1908430659808054,"# generated using pymatgen data_PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72062068 _cell_length_b 2.72062068 _cell_length_c 3.85150380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh _chemical_formula_sum 'Pt1 Rh1' _cell_volume 28.50797180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Rh Rh1 1 0.00000000 0.00000000 0.50000007 1 " BeNSn,agm001026265,0.4965658195011382,235.79354391359612,105.13656499418364,1.2748577269081711,"# generated using pymatgen data_BeSnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06995701 _cell_length_b 3.06995701 _cell_length_c 9.06225830 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSnN _chemical_formula_sum 'Be2 Sn2 N2' _cell_volume 85.40848647 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 0.00000000 0.50000000 0.31976973 1 Sn Sn3 1 0.50000000 0.00000000 0.68023041 1 N N4 1 0.00000000 0.50000000 0.08950828 1 N N5 1 0.50000000 0.00000000 0.91049189 1 " H3CoLu,agm001105147,0.3817835626048432,610.8190861839926,276.1198667005968,0.8935006393578431,"# generated using pymatgen data_LuCoH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39481573 _cell_length_b 3.39481573 _cell_length_c 3.39481573 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCoH3 _chemical_formula_sum 'Lu1 Co1 H3' _cell_volume 39.12448344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " ScZrHf2,agm001224377,1.09138138332847,153.21788951850007,132.7328248183137,11.260513019078957,"# generated using pymatgen data_Hf2ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44138960 _cell_length_b 4.44138960 _cell_length_c 4.45151153 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrSc _chemical_formula_sum 'Hf2 Zr1 Sc1' _cell_volume 87.81025641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr2 1 0.50000000 0.50000000 0.50000010 1 Sc Sc3 1 0.00000000 0.00000000 0.50000010 1 " BePCa,agm002038921,0.3511792072875988,439.07885711063176,383.91468896391257,0.7082441555511853,"# generated using pymatgen data_CaBeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71014766 _cell_length_b 3.71014637 _cell_length_c 4.15932411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBeP _chemical_formula_sum 'Ca1 Be1 P1' _cell_volume 49.58331767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.66666672 0.33333345 0.49999982 1 P P2 1 0.33333351 0.66666701 0.49999982 1 " YInLa2,agm003192365,0.9076834398814116,110.6611401960965,102.3469705788535,6.39073859581174,"# generated using pymatgen data_La2YIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14935660 _cell_length_b 6.14935660 _cell_length_c 6.14935660 _cell_angle_alpha 66.83418098 _cell_angle_beta 45.83741865 _cell_angle_gamma 45.83741865 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2YIn _chemical_formula_sum 'La2 Y1 In1' _cell_volume 117.73835989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999967 0.24999967 1 La La1 1 0.50000000 0.24999967 0.74999967 1 Y Y2 1 0.00000000 0.49999977 0.49999977 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " P2TiCu,agm002232558,0.3960457516320456,343.2354139057408,293.91323605609915,1.1833138572377428,"# generated using pymatgen data_TiCuP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46139469 _cell_length_b 3.46139469 _cell_length_c 8.81143362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuP2 _chemical_formula_sum 'Ti2 Cu2 P4' _cell_volume 105.57201709 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.21187992 1 Ti Ti1 1 0.00000000 0.50000000 0.78812012 1 Cu Cu2 1 0.00000000 0.00000000 0.50000004 1 Cu Cu3 1 0.50000000 0.50000000 0.50000004 1 P P4 1 0.50000000 0.00000000 0.68565220 1 P P5 1 0.00000000 0.50000000 0.31434784 1 P P6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.50000000 0.50000000 0.00000000 1 " AlCu3,agm001828147,0.2233583678174149,261.8130457570774,221.37699322921893,0.0016712666149011,"# generated using pymatgen data_AlCu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64700306 _cell_length_b 3.64700306 _cell_length_c 3.64700306 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCu3 _chemical_formula_sum 'Al1 Cu3' _cell_volume 48.50744329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49958280 0.49958280 0.50083460 1 Cu Cu1 1 -0.00042040 0.49958040 0.00084080 1 Cu Cu2 1 0.49958040 -0.00042040 0.00084080 1 Cu Cu3 1 -0.00042030 -0.00042030 0.50083900 1 " CNbTa,agm001414237,0.2650408660022965,410.3533796057153,258.1670870573611,0.0310314697457016,"# generated using pymatgen data_TaNbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10317029 _cell_length_b 3.10316921 _cell_length_c 4.93569786 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbC _chemical_formula_sum 'Ta1 Nb1 C1' _cell_volume 41.16140719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25057283 1 Nb Nb1 1 0.66666672 0.33333345 0.74786525 1 C C2 1 0.00000000 0.00000000 0.00156218 1 " BeGaHf,agm001267733,0.3136438537934672,335.9511661616505,204.95965917771767,0.1521834008950824,"# generated using pymatgen data_HfBeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95448307 _cell_length_b 3.95448169 _cell_length_c 3.22946023 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBeGa _chemical_formula_sum 'Hf1 Be1 Ga1' _cell_volume 43.73607556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000012 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.66666672 0.33333345 0.00000000 1 " Ti3Au,agm003263690,0.36776412192703,285.7867911325945,256.5530534346882,0.6512792110939453,"# generated using pymatgen data_Ti3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03879945 _cell_length_b 5.03879945 _cell_length_c 5.03879945 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Au _chemical_formula_sum 'Ti6 Au2' _cell_volume 127.93259799 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Ti Ti1 1 0.50000000 0.75000000 0.00000000 1 Ti Ti2 1 0.25000000 0.00000000 0.50000000 1 Ti Ti3 1 0.75000000 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.25000000 1 Ti Ti5 1 0.00000000 0.50000000 0.75000000 1 Au Au6 1 0.50000000 0.50000000 0.50000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 " Zr3Rh,agm003190866,0.7086392054078285,176.8142467086671,151.67971220387986,5.6390342778486735,"# generated using pymatgen data_Zr3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28677732 _cell_length_b 3.28677732 _cell_length_c 7.24264719 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Rh _chemical_formula_sum 'Zr3 Rh1' _cell_volume 78.24163069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.50000000 0.50000000 0.21970960 1 Zr Zr2 1 0.50000000 0.50000000 0.78029036 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " NbRhOs2,agm001217028,0.6021185696837931,207.36226667809865,191.50527281961456,4.547328355647414,"# generated using pymatgen data_NbOs2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85646887 _cell_length_b 3.85646887 _cell_length_c 3.90661453 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOs2Rh _chemical_formula_sum 'Nb1 Os2 Rh1' _cell_volume 58.10054688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " Zr2TcRh,agm001233572,0.2256066333137473,231.93157669955505,214.56456594656785,0.0019751175081296,"# generated using pymatgen data_Zr2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56174408 _cell_length_b 4.56174408 _cell_length_c 3.29412207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcRh _chemical_formula_sum 'Zr2 Tc1 Rh1' _cell_volume 68.54906302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.49999986 1 Rh Rh3 1 0.00000000 0.00000000 0.49999986 1 " NiZnSn,agm002227598,0.2750416909064061,200.1121516156801,171.78926298054765,0.0326903851698215,"# generated using pymatgen data_ZnNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13706228 _cell_length_b 4.13706228 _cell_length_c 4.13706228 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiSn _chemical_formula_sum 'Zn1 Ni1 Sn1' _cell_volume 50.06810770 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 -0.25000000 0.75000000 -0.25000000 1 " ZnMoRu2,agm002384679,0.2323786437608452,236.41057995032628,211.1140281394764,0.0033873076285716,"# generated using pymatgen data_ZnMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27537969 _cell_length_b 4.27537969 _cell_length_c 4.27537969 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnMoRu2 _chemical_formula_sum 'Zn1 Mo1 Ru2' _cell_volume 55.25976964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 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 " TcRuIr2,agm003181371,0.6418166664836161,225.5328631043052,214.68108018092164,6.134996390251435,"# generated using pymatgen data_TcIr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80091320 _cell_length_b 3.80091320 _cell_length_c 3.82552411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcIr2Ru _chemical_formula_sum 'Tc1 Ir2 Ru1' _cell_volume 55.26712160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ir Ir1 1 0.00000000 0.50000000 0.00000000 1 Ir Ir2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " AlNiGaRu,agm001309859,0.1913640423730905,257.794974752081,210.7422014477224,3.007312377662996e-05,"# generated using pymatgen data_AlGaNiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14246887 _cell_length_b 4.14246887 _cell_length_c 4.14246887 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaNiRu _chemical_formula_sum 'Al1 Ga1 Ni1 Ru1' _cell_volume 50.26466164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " NbRhPt2,agm001217031,0.2871110432671183,212.2032148570184,196.77810183192813,0.0609505172891415,"# generated using pymatgen data_NbPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87928011 _cell_length_b 3.87928011 _cell_length_c 3.98504868 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPt2Rh _chemical_formula_sum 'Nb1 Pt2 Rh1' _cell_volume 59.97025699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Pt Pt1 1 0.00000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.49999990 1 " CSc2In,agm003636383,0.2953551163251579,341.13161998258886,198.72339994515968,0.0830065985274109,"# generated using pymatgen data_Sc2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82616853 _cell_length_b 7.82616913 _cell_length_c 7.82616853 _cell_angle_alpha 24.43603954 _cell_angle_beta 24.43600883 _cell_angle_gamma 24.43603954 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InC _chemical_formula_sum 'Sc2 In1 C1' _cell_volume 72.11581196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27987873 0.27987873 0.27987873 1 Sc Sc1 1 0.72012086 0.72012086 0.72012086 1 In In2 1 0.49999979 0.49999979 0.49999979 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " Al2ScGa,agm001196458,0.2665017773113989,320.1049581325499,281.62042473838176,0.0362981247207082,"# generated using pymatgen data_ScAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04926347 _cell_length_b 4.04926347 _cell_length_c 4.05487575 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Ga _chemical_formula_sum 'Sc1 Al2 Ga1' _cell_volume 66.48591068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.49999990 1 " HCoRuTc2,subst511883,0.8638544230269333,291.24894256950876,229.9412665015796,13.197620697065172,"# generated using pymatgen data_CoTc2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79944462 _cell_length_b 3.79944462 _cell_length_c 3.69875773 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTc2HRu _chemical_formula_sum 'Co1 Tc2 Ru1 H1' _cell_volume 53.39445073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 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 H H4 1 0.00000000 0.00000000 0.00000000 1 " CuRh,agm001416938,0.2963260360317788,252.8762137803876,231.1113511507868,0.0996429759422698,"# generated using pymatgen data_CuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66181269 _cell_length_b 2.66181269 _cell_length_c 7.11028463 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRh _chemical_formula_sum 'Cu2 Rh2' _cell_volume 50.37812131 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.88540629 1 Cu Cu1 1 0.00000000 0.50000000 0.11459367 1 Rh Rh2 1 0.50000000 0.00000000 0.37137049 1 Rh Rh3 1 0.00000000 0.50000000 0.62862944 1 " RhPt3,agm003187658,0.425350114755615,185.26470235909133,164.64631439457017,0.9800461012351868,"# generated using pymatgen data_Pt3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88189689 _cell_length_b 3.88189689 _cell_length_c 3.88189689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt3Rh _chemical_formula_sum 'Pt3 Rh1' _cell_volume 58.49678348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Pt Pt1 1 0.00000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " OsTc3,subst43797,0.7075588574898961,251.65715487889324,237.53092937165968,8.764576815979716,"# generated using pymatgen data_Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72660002 _cell_length_b 2.72660002 _cell_length_c 8.68462120 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Os _chemical_formula_sum 'Tc3 Os1' _cell_volume 55.91449161 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666700 0.33333300 0.50000000 1 Tc Tc1 1 0.33333300 0.66666700 0.24899236 1 Tc Tc2 1 0.33333300 0.66666700 0.75100764 1 Os Os3 1 0.66666700 0.33333300 0.00000000 1 " C3NTi4,agm003264042,0.2951072631046144,644.7072980700962,539.3051067511363,0.2231118573643859,"# generated using pymatgen data_Ti4C3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.02186985 _cell_length_b 10.02187047 _cell_length_c 10.02186985 _cell_angle_alpha 17.33834320 _cell_angle_beta 17.33835810 _cell_angle_gamma 17.33834320 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4C3N _chemical_formula_sum 'Ti4 C3 N1' _cell_volume 78.01010087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87480331 0.87479828 0.87480331 1 Ti Ti1 1 0.12519902 0.12519830 0.12519902 1 Ti Ti2 1 0.37544909 0.37544693 0.37544909 1 Ti Ti3 1 0.62455320 0.62454961 0.62455320 1 C C4 1 0.25104240 0.25104096 0.25104240 1 C C5 1 0.50000116 0.49999829 0.50000116 1 C C6 1 0.74895992 0.74895562 0.74895992 1 N N7 1 0.00000000 0.00000000 0.00000000 1 " ZnNb2Ta,agm001138905,0.4804766281409376,219.81110225819157,193.66254494169723,2.0406473275406274,"# generated using pymatgen data_TaNb2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34329980 _cell_length_b 3.34329980 _cell_length_c 5.93909460 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Zn _chemical_formula_sum 'Ta1 Nb2 Zn1' _cell_volume 66.38514171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75793499 1 Nb Nb2 1 0.00000000 0.00000000 0.24206507 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " HNiAsY,agm005203279,0.4693438554243987,432.85623200240025,214.86195451004116,2.0530981618638244,"# generated using pymatgen data_YNiAsH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89982965 _cell_length_b 3.89982965 _cell_length_c 7.07665428 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiAsH _chemical_formula_sum 'Y2 Ni2 As2 H2' _cell_volume 107.62650858 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66435650 1 Y Y1 1 0.00000000 0.50000000 0.33564361 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 As As4 1 0.00000000 0.50000000 0.81376255 1 As As5 1 0.50000000 0.00000000 0.18623756 1 H H6 1 0.00000000 0.00000000 0.50000006 1 H H7 1 0.50000000 0.50000000 0.50000006 1 " ScMoTc,agm003161038,0.2483486189968511,294.2131264964545,269.8649324845457,0.0130044913568725,"# generated using pymatgen data_ScTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49283733 _cell_length_b 5.49283733 _cell_length_c 5.49283733 _cell_angle_alpha 47.27427921 _cell_angle_beta 32.93954646 _cell_angle_gamma 32.93954646 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTcMo _chemical_formula_sum 'Sc1 Tc1 Mo1' _cell_volume 48.81234523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33071427 0.33071427 1 Tc Tc1 1 0.00000000 0.65315400 0.65315400 1 Mo Mo2 1 0.00000000 0.01613192 0.01613192 1 " SiRh2,agm002188025,0.4286617656024924,239.9031958371236,168.04316580156535,1.0432513738116078,"# generated using pymatgen data_SiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92794050 _cell_length_b 3.92794050 _cell_length_c 3.92794050 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiRh2 _chemical_formula_sum 'Si1 Rh2' _cell_volume 42.85284929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh2 1 -0.75000000 2.25000000 -0.75000000 1 " HNb3Zn,subst1900061,1.034269501617238,227.76681422078207,145.58117628067336,11.533012871928568,"# generated using pymatgen data_Nb3ZnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09366375 _cell_length_b 4.09366375 _cell_length_c 4.09366375 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3ZnH _chemical_formula_sum 'Nb3 Zn1 H1' _cell_volume 68.60195650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.00000000 0.00000000 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.00000000 1 Zn Zn4 1 0.50000000 0.50000000 0.50000000 1 " Tc6V2Zr4,subst715236,0.9209171275636968,217.02136101178513,182.89176697173644,11.787411456469144,"# generated using pymatgen data_Zr2VTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28804568 _cell_length_b 5.28804568 _cell_length_c 8.15832681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2VTc3 _chemical_formula_sum 'Zr4 V2 Tc6' _cell_volume 197.57051239 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43898383 1 Zr Zr1 1 0.66666700 0.33333300 0.93898383 1 Zr Zr2 1 0.66666700 0.33333300 0.56101617 1 Zr Zr3 1 0.33333300 0.66666700 0.06101617 1 V V4 1 0.00000000 0.00000000 1.00000000 1 V V5 1 1.00000000 0.00000000 0.50000000 1 Tc Tc6 1 0.16931003 0.33862006 0.75000000 1 Tc Tc7 1 0.16931103 0.83068897 0.75000000 1 Tc Tc8 1 0.33862106 0.16931103 0.25000000 1 Tc Tc9 1 0.83068897 0.66137894 0.25000000 1 Tc Tc10 1 0.66137894 0.83068897 0.75000000 1 Tc Tc11 1 0.83068897 0.16931103 0.25000000 1 " MgSc5,agm003203913,0.5157928374667825,209.2773258152309,185.8387648245848,2.6049240220510965,"# generated using pymatgen data_MgSc5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23141586 _cell_length_b 3.23141586 _cell_length_c 13.45184458 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc5 _chemical_formula_sum 'Mg1 Sc5' _cell_volume 140.46481300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83365372 1 Sc Sc2 1 0.00000000 0.00000000 0.16634626 1 Sc Sc3 1 0.50000000 0.50000000 0.66835136 1 Sc Sc4 1 0.50000000 0.50000000 0.33164862 1 Sc Sc5 1 0.00000000 0.00000000 0.50000000 1 " SiCo,agm003263635,0.111511261048665,397.6555877630804,354.18826259165843,1.8866793658957543e-107,"# generated using pymatgen data_CoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38505181 _cell_length_b 4.38505181 _cell_length_c 4.38505181 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSi _chemical_formula_sum 'Co4 Si4' _cell_volume 84.31875521 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.14580310 0.14580310 0.14580310 1 Co Co1 1 0.35419690 0.85419690 0.64580310 1 Co Co2 1 0.85419690 0.64580310 0.35419690 1 Co Co3 1 0.64580310 0.35419690 0.85419690 1 Si Si4 1 0.84335120 0.84335120 0.84335120 1 Si Si5 1 0.65664880 0.15664880 0.34335120 1 Si Si6 1 0.15664880 0.34335120 0.65664880 1 Si Si7 1 0.34335120 0.65664880 0.15664880 1 " Al6TiMo,agm003261006,0.4247713376301282,259.5731125329106,207.9201152410537,1.2304608253701292,"# generated using pymatgen data_TiAl6Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78389221 _cell_length_b 3.78389221 _cell_length_c 8.41928882 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl6Mo _chemical_formula_sum 'Ti1 Al6 Mo1' _cell_volume 120.54603257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.00000000 0.00000000 0.50000004 1 Al Al3 1 0.00000000 0.50000000 0.25150213 1 Al Al4 1 0.50000000 0.00000000 0.74849791 1 Al Al5 1 0.50000000 0.00000000 0.25150213 1 Al Al6 1 0.00000000 0.50000000 0.74849791 1 Mo Mo7 1 0.00000000 0.00000000 0.00000000 1 " LiBePdPt,agm001301191,0.1596516665479147,359.10469056236104,230.81406268483204,5.732940422925338e-09,"# generated using pymatgen data_LiBePdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01648834 _cell_length_b 4.01648834 _cell_length_c 4.01648834 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBePdPt _chemical_formula_sum 'Li1 Be1 Pd1 Pt1' _cell_volume 45.81677673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.25000000 0.75000000 -0.25000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " Hf,agm003157132,1.06768063047064,126.53532249117148,116.27247056002535,9.497606325731166,"# generated using pymatgen data_Hf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12389671 _cell_length_b 3.12389671 _cell_length_c 3.12389671 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf _chemical_formula_sum Hf1 _cell_volume 21.55633868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " La2Os,subst642043,0.9287932161262332,85.70973520507181,60.28182271964107,3.9731878712701194,"# generated using pymatgen data_La2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91713821 _cell_length_b 4.91713821 _cell_length_c 4.91713821 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Os _chemical_formula_sum 'La2 Os1' _cell_volume 84.06636127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.75000000 0.75000000 1 La La1 1 0.25000000 0.25000000 0.25000000 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 " YRu,agm002192738,0.3393184092151127,183.18134529144575,168.8253914139466,0.2409067389389307,"# generated using pymatgen data_YRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35495016 _cell_length_b 3.35495016 _cell_length_c 3.35495016 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YRu _chemical_formula_sum 'Y1 Ru1' _cell_volume 37.76228099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 " HRh2PdIn,agm001614490,0.4088815483601821,356.4348431114186,227.70637409251307,1.1006539245841995,"# generated using pymatgen data_InHPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99329875 _cell_length_b 3.99329875 _cell_length_c 3.93244886 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHPdRh2 _chemical_formula_sum 'In1 H1 Pd1 Rh2' _cell_volume 62.70853964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.49999990 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " Ni4CuZr,agm003202384,0.1851423421773675,245.42818666235848,209.4786844383634,9.491325739510468e-06,"# generated using pymatgen data_ZrCuNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69710840 _cell_length_b 4.69710840 _cell_length_c 4.69710840 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuNi4 _chemical_formula_sum 'Zr1 Cu1 Ni4' _cell_volume 73.27853029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.37409570 1.12228710 -0.37409570 1 Ni Ni3 1 -0.37409570 1.62590430 -0.37409570 1 Ni Ni4 1 -0.37409570 1.62590430 -0.87771290 1 Ni Ni5 1 -0.87771290 1.62590430 -0.37409570 1 " LiSc2Os,agm003187809,0.1944326373169744,306.3545888607032,226.79957310234485,5.368821797078416e-05,"# generated using pymatgen data_LiSc2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18310621 _cell_length_b 3.18310621 _cell_length_c 7.75000101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Os _chemical_formula_sum 'Li1 Sc2 Os1' _cell_volume 78.52429033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.69721575 1 Sc Sc2 1 0.00000000 0.00000000 0.30278433 1 Os Os3 1 0.50000000 0.50000000 0.50000004 1 " CuMoPd2,agm001130149,0.2794963496665175,241.07592028655225,224.27981854849477,0.051476183067481,"# generated using pymatgen data_CuMoPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71750224 _cell_length_b 2.71750224 _cell_length_c 7.47921293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuMoPd2 _chemical_formula_sum 'Cu1 Mo1 Pd2' _cell_volume 55.23262940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000000 1 Pd Pd2 1 0.00000000 0.00000000 0.76073821 1 Pd Pd3 1 0.00000000 0.00000000 0.23926179 1 " Be3Fe,agm002138490,0.5988822128356039,390.2744607786855,246.3367875739197,5.791227237548713,"# generated using pymatgen data_Be3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55304123 _cell_length_b 4.55303964 _cell_length_c 3.62825026 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Fe _chemical_formula_sum 'Be6 Fe2' _cell_volume 65.13746164 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16696135 0.33392269 0.25000019 1 Be Be1 1 0.66607766 0.83303912 0.25000019 1 Be Be2 1 0.16696146 0.83303912 0.25000019 1 Be Be3 1 0.83303888 0.66607777 0.75000044 1 Be Be4 1 0.33392257 0.16696135 0.75000044 1 Be Be5 1 0.83303877 0.16696135 0.75000044 1 Fe Fe6 1 0.33333351 0.66666701 0.75000044 1 Fe Fe7 1 0.66666672 0.33333345 0.25000019 1 " TiNbMoRe,agm001294389,0.344572339011527,279.62853905165406,245.6011172312133,0.3940165842177463,"# generated using pymatgen data_TiNbReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44384254 _cell_length_b 4.44384254 _cell_length_c 4.44384254 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbReMo _chemical_formula_sum 'Ti1 Nb1 Re1 Mo1' _cell_volume 62.05274376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " Al3Lu,agm003187251,0.2500052104674518,310.3793121799706,261.7873250901202,0.0139485862787082,"# generated using pymatgen data_LuAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14175042 _cell_length_b 4.14175042 _cell_length_c 4.14175042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAl3 _chemical_formula_sum 'Lu1 Al3' _cell_volume 71.04798634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.00000000 0.50000000 0.50000000 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.00000000 0.50000000 1 " BeCSc,agm001414224,0.2978327167193059,637.7834404369258,540.036026579998,0.2451499955935706,"# generated using pymatgen data_ScBeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17845528 _cell_length_b 3.17845416 _cell_length_c 3.42025308 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBeC _chemical_formula_sum 'Sc1 Be1 C1' _cell_volume 29.92408515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Be Be1 1 0.66666672 0.33333345 0.00000000 1 C C2 1 0.00000000 0.00000000 0.00000000 1 " Zr2NbPd,agm001233452,1.0217351860850037,168.67964767592846,145.41036381721952,11.151531579734948,"# generated using pymatgen data_Zr2NbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67678614 _cell_length_b 4.67678614 _cell_length_c 3.38756925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbPd _chemical_formula_sum 'Zr2 Nb1 Pd1' _cell_volume 74.09402786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Pd Pd3 1 0.00000000 0.00000000 0.50000014 1 " Be4MoRu,agm003202356,0.5045178257148896,406.5376771109951,310.1460082475469,3.999595830971357,"# generated using pymatgen data_Be4MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35411116 _cell_length_b 4.35411116 _cell_length_c 4.35411116 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4MoRu _chemical_formula_sum 'Be4 Mo1 Ru1' _cell_volume 58.36917284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62365930 1.37634070 -0.12902210 1 Be Be1 1 -0.62365930 1.87097790 -0.62365930 1 Be Be2 1 -0.12902210 1.37634070 -0.62365930 1 Be Be3 1 -0.62365930 1.37634070 -0.62365930 1 Mo Mo4 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " LiCu2Pd,agm003624511,0.1421669149672709,270.06908193143306,206.93251189357844,5.897091987265976e-14,"# generated using pymatgen data_LiCu2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53172021 _cell_length_b 4.53172021 _cell_length_c 4.53172021 _cell_angle_alpha 69.31767644 _cell_angle_beta 47.42201270 _cell_angle_gamma 47.42201270 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu2Pd _chemical_formula_sum 'Li1 Cu2 Pd1' _cell_volume 49.51448992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 0.49999990 1 Cu Cu1 1 0.50000000 0.24999995 -0.25000005 1 Cu Cu2 1 -0.50000000 0.74999995 0.24999995 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " AlVTc2,agm001087091,0.5381350625476369,264.8505987070938,236.057921820872,3.869950450593246,"# generated using pymatgen data_AlVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24985691 _cell_length_b 4.24985691 _cell_length_c 4.24985691 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVTc2 _chemical_formula_sum 'Al1 V1 Tc2' _cell_volume 54.27601168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 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 " Nb6RhSi,subst61827,1.4647186783621189,191.21513534030663,155.02806550745393,19.37575625430483,"# generated using pymatgen data_Nb6SiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08897619 _cell_length_b 5.08897619 _cell_length_c 5.08897619 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiRh _chemical_formula_sum 'Nb6 Si1 Rh1' _cell_volume 131.79266984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74909065 1 Nb Nb1 1 0.50000000 0.25090935 0.00000000 1 Nb Nb2 1 0.74909065 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25090935 1 Nb Nb4 1 0.50000000 0.74909065 0.00000000 1 Nb Nb5 1 0.25090935 0.00000000 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Rh Rh7 1 0.50000000 0.50000000 0.50000000 1 " SiRh2Cd,agm003186410,0.2276757247262903,256.0151961973136,203.49517671094856,0.0022356043011548,"# generated using pymatgen data_CdSiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87335445 _cell_length_b 2.87335445 _cell_length_c 6.89367442 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSiRh2 _chemical_formula_sum 'Cd1 Si1 Rh2' _cell_volume 56.91531905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.50000008 1 Si Si1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.79738785 1 Rh Rh3 1 0.00000000 0.00000000 0.20261232 1 " AlSiPt,agm003160831,0.4450453812648924,311.1651004273106,205.53034479289005,1.5366903062744424,"# generated using pymatgen data_AlSiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09399323 _cell_length_b 4.09399323 _cell_length_c 4.09399323 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiPt _chemical_formula_sum 'Al1 Si1 Pt1' _cell_volume 48.52062245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.25000000 0.75000000 -0.25000000 1 " H2KPd2,agm003395480,0.4827938819988538,781.1053651988983,344.7272651346065,3.721123679294223,"# generated using pymatgen data_K(HPd)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07821434 _cell_length_b 6.07821434 _cell_length_c 6.07821434 _cell_angle_alpha 52.71207365 _cell_angle_beta 36.59107110 _cell_angle_gamma 36.59107110 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(HPd)2 _chemical_formula_sum 'K1 H2 Pd2' _cell_volume 79.31499774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.00000000 0.25796083 0.25796083 1 H H2 1 0.00000000 0.74203889 0.74203889 1 Pd Pd3 1 0.50000000 0.74999979 0.24999979 1 Pd Pd4 1 0.50000000 0.24999979 0.74999979 1 " AlZrAg,agm003161651,0.4845770402061843,205.81250937742587,160.17593380691454,1.7525493862023005,"# generated using pymatgen data_ZrAlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49093541 _cell_length_b 4.49093383 _cell_length_c 3.11930942 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlAg _chemical_formula_sum 'Zr1 Al1 Ag1' _cell_volume 54.48318694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Al Al1 1 0.66666672 0.33333345 0.00000000 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 " AlTcTaOs,agm001391732,0.2673129626560184,257.8430836466534,225.52538128268327,0.0302181237098118,"# generated using pymatgen data_TaAlTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36817452 _cell_length_b 4.36817452 _cell_length_c 4.36817452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlTcOs _chemical_formula_sum 'Ta1 Al1 Tc1 Os1' _cell_volume 58.93658206 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " RuRh2Ta,agm003192945,0.3532385890433966,249.51744322494915,234.50321678348325,0.4508310147313449,"# generated using pymatgen data_TaRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83253894 _cell_length_b 3.83253894 _cell_length_c 3.88082893 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRuRh2 _chemical_formula_sum 'Ta1 Ru1 Rh2' _cell_volume 57.00299212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.49999990 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " CNTiHf,agm003184846,0.4165135111636075,567.8269094614387,431.32885468318864,2.303131396343721,"# generated using pymatgen data_HfTiCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39836764 _cell_length_b 5.39836691 _cell_length_c 5.39836764 _cell_angle_alpha 33.64030747 _cell_angle_beta 33.64034712 _cell_angle_gamma 33.64030747 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiCN _chemical_formula_sum 'Hf1 Ti1 C1 N1' _cell_volume 43.01044631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00033990 0.00033990 0.00033990 1 Ti Ti1 1 0.49869142 0.49869142 0.49869142 1 C C2 1 0.75432232 0.75432232 0.75432232 1 N N3 1 0.24664462 0.24664462 0.24664462 1 " RhPdPt2,agm001119214,0.3882692838363748,198.25270472235923,173.9335636947841,0.6224758279812613,"# generated using pymatgen data_PdPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73159052 _cell_length_b 2.73159052 _cell_length_c 7.76794963 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPt2Rh _chemical_formula_sum 'Pd1 Pt2 Rh1' _cell_volume 57.96123033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.50000000 0.50000000 0.00000000 1 Pt Pt1 1 0.00000000 0.00000000 0.74355283 1 Pt Pt2 1 0.00000000 0.00000000 0.25644724 1 Rh Rh3 1 0.50000000 0.50000000 0.50000004 1 " BOs,agm003157552,0.2572035296197787,496.7994706208852,333.29647117406154,0.0267590689172443,"# generated using pymatgen data_BOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87094564 _cell_length_b 2.87094463 _cell_length_c 2.86001595 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural BOs _chemical_formula_sum 'B1 Os1' _cell_volume 20.41497357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 " Zr2Tc3Hf,agm003439793,0.4149470921740342,230.23693938180145,213.5986470259139,1.115210841271263,"# generated using pymatgen data_HfZr2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24171100 _cell_length_b 3.24171100 _cell_length_c 9.72503576 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Tc3 _chemical_formula_sum 'Hf1 Zr2 Tc3' _cell_volume 102.19738821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83254226 1 Zr Zr2 1 0.50000000 0.50000000 0.16745771 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.66544725 1 Tc Tc5 1 0.00000000 0.00000000 0.33455271 1 " AlSbV6,subst1190534,1.271592320968574,223.7344344613101,170.61619292320907,18.057772681031103,"# generated using pymatgen data_AlV6Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81783101 _cell_length_b 4.81783101 _cell_length_c 4.81783101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV6Sb _chemical_formula_sum 'Al1 V6 Sb1' _cell_volume 111.82906358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000000 1 V V1 1 0.00000000 0.50000000 0.73846983 1 V V2 1 0.50000000 0.26153017 0.00000000 1 V V3 1 0.73846983 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.26153017 1 V V5 1 0.50000000 0.73846983 0.00000000 1 V V6 1 0.26153017 0.00000000 0.50000000 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 " Rh3Sb,agm003190860,0.215968570775649,224.04371750221657,206.49915713952976,0.0007658480955967,"# generated using pymatgen data_SbRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90938077 _cell_length_b 3.90938077 _cell_length_c 3.90938077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbRh3 _chemical_formula_sum 'Sb1 Rh3' _cell_volume 59.74807476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.00000000 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 " VWRe2,agm001146265,0.614440448425375,254.7222399455136,226.01029299047272,5.710658988333863,"# generated using pymatgen data_VRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05952376 _cell_length_b 3.05952376 _cell_length_c 6.14546344 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRe2W _chemical_formula_sum 'V1 Re2 W1' _cell_volume 57.52575126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.00000000 0.00000000 0.75996433 1 Re Re2 1 0.00000000 0.00000000 0.24003567 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " Li2In,agm003161210,0.3966678947624544,279.4298826337948,170.95964420653073,0.6960254108857346,"# generated using pymatgen data_Li2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47107282 _cell_length_b 5.47107282 _cell_length_c 5.47107282 _cell_angle_alpha 50.06208205 _cell_angle_beta 34.81712454 _cell_angle_gamma 34.81712454 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2In _chemical_formula_sum 'Li2 In1' _cell_volume 53.12737451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82892954 0.82892954 1 Li Li1 1 0.00000000 0.17107016 0.17107016 1 In In2 1 0.00000000 0.49999983 0.49999983 1 " P2CaRu2,agm002306638,0.2686346274666589,337.22915786520736,266.2078438145886,0.0379811504438718,"# generated using pymatgen data_Ca(PRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60398953 _cell_length_b 5.60398953 _cell_length_c 5.60398953 _cell_angle_alpha 61.14634517 _cell_angle_beta 42.15883253 _cell_angle_gamma 42.15883253 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(PRu)2 _chemical_formula_sum 'Ca1 P2 Ru2' _cell_volume 78.40311693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63104034 0.63104034 1 P P2 1 0.00000000 0.36895974 0.36895974 1 Ru Ru3 1 0.50000000 0.75000004 0.25000004 1 Ru Ru4 1 0.50000000 0.25000004 0.75000004 1 " LiSiZnPd,agm002219359,0.5905248848173968,220.96363642456,121.90482498515972,2.744792034478792,"# generated using pymatgen data_LiZnSiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19965815 _cell_length_b 4.19965815 _cell_length_c 4.19965815 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnSiPd _chemical_formula_sum 'Li1 Zn1 Si1 Pd1' _cell_volume 52.37533634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si2 1 0.75000000 0.75000000 0.75000000 1 Pd Pd3 1 1.00000000 0.00000000 1.00000000 1 " Re6Tc2,subst38999,0.7613091342474111,209.4035857847072,191.59252595245184,8.40425161710684,"# generated using pymatgen data_Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49277193 _cell_length_b 5.49277193 _cell_length_c 4.42895116 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Tc _chemical_formula_sum 'Re6 Tc2' _cell_volume 115.72166020 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16639104 0.33278207 0.25000000 1 Re Re1 1 0.66721693 0.83360796 0.25000000 1 Re Re2 1 0.16639204 0.83360796 0.25000000 1 Re Re3 1 0.83360996 0.66721693 0.75000100 1 Re Re4 1 0.33278407 0.16639104 0.75000100 1 Re Re5 1 0.83360896 0.16639104 0.75000100 1 Tc Tc6 1 0.33333300 0.66666600 0.75000100 1 Tc Tc7 1 0.66666800 0.33333300 0.25000000 1 " LiMgPb2,agm002158086,0.6832441349622196,123.18361177891396,73.2354814200037,2.4996120674098337,"# generated using pymatgen data_LiMgPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13150139 _cell_length_b 5.13150139 _cell_length_c 5.13150139 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgPb2 _chemical_formula_sum 'Li1 Mg1 Pb2' _cell_volume 95.54728607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 0.75000000 0.75000000 0.75000000 1 Pb Pb3 1 0.25000000 0.25000000 0.25000000 1 " BeVOs2,agm002646562,0.4614428268458924,279.5446898662344,220.43202410238072,1.9483502465244675,"# generated using pymatgen data_BeVOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10774003 _cell_length_b 4.10774003 _cell_length_c 4.10774003 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVOs2 _chemical_formula_sum 'Be1 V1 Os2' _cell_volume 49.01103276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " Be4FeNb,agm001171101,0.5919602980281683,450.1095461749208,338.52268035858134,7.661700757902718,"# generated using pymatgen data_Be4NbFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33041254 _cell_length_b 4.33041254 _cell_length_c 4.33041254 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbFe _chemical_formula_sum 'Be4 Nb1 Fe1' _cell_volume 57.42127311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87519050 1.62506350 -0.37493650 1 Be Be1 1 -0.37493650 1.12480950 -0.37493650 1 Be Be2 1 -0.37493650 1.62506350 -0.87519050 1 Be Be3 1 -0.37493650 1.62506350 -0.37493650 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1 " HRuTcW2,subst656413,0.980233615333344,252.34953115690024,167.5858256129383,12.14660309745012,"# generated using pymatgen data_TcHRuW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98373401 _cell_length_b 3.98373401 _cell_length_c 3.82862250 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcHRuW2 _chemical_formula_sum 'Tc1 Ru1 H1 W2' _cell_volume 60.76076242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.50000000 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 " NMgZr3,agm002541286,0.3290459923544908,295.05143676916657,203.0493055813167,0.2274046743595631,"# generated using pymatgen data_MgZr3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48227119 _cell_length_b 4.48227119 _cell_length_c 4.48227119 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr3N _chemical_formula_sum 'Mg1 Zr3 N1' _cell_volume 90.05221222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.00000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " HCr2ReTc,subst516360,0.9710664083766132,267.04466976022167,179.8408710420846,12.824510625377416,"# generated using pymatgen data_Cr2ReTcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76740410 _cell_length_b 3.76740410 _cell_length_c 3.77613148 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2ReTcH _chemical_formula_sum 'Cr2 Re1 Tc1 H1' _cell_volume 53.59589418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Al3Zn,agm002134137,0.4483685623919597,293.01969750935166,236.80571069707528,1.8316132605650248,"# generated using pymatgen data_Al3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84833847 _cell_length_b 4.84833847 _cell_length_c 4.84833847 _cell_angle_alpha 71.40795899 _cell_angle_beta 48.74481689 _cell_angle_gamma 48.74481689 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Zn _chemical_formula_sum 'Al3 Zn1' _cell_volume 63.03979995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 -0.50000000 0.74999990 0.24999990 1 Al Al1 1 0.50000000 0.24999990 -0.25000010 1 Al Al2 1 0.00000000 0.49999980 0.49999980 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " Ti2ZnHf,agm001228511,0.5515654960241022,231.16169237702516,200.4931657109851,3.586859670693757,"# generated using pymatgen data_HfTi2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05187655 _cell_length_b 4.05187655 _cell_length_c 4.08485477 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Zn _chemical_formula_sum 'Hf1 Ti2 Zn1' _cell_volume 67.06393463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 0.50000000 1 " Ti2RhOs,agm001228382,0.5108950347365105,233.2495232922621,193.6682575225676,2.620156620994217,"# generated using pymatgen data_Ti2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30386068 _cell_length_b 4.30386068 _cell_length_c 3.10706462 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2OsRh _chemical_formula_sum 'Ti2 Os1 Rh1' _cell_volume 57.55283139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.50000000 0.50000000 0.50000028 1 Rh Rh3 1 0.00000000 0.00000000 0.50000028 1 " Tc3Os,agm003188111,0.6297994420713576,256.4519809573739,241.4763429035144,6.544261119332484,"# generated using pymatgen data_Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12486914 _cell_length_b 5.12486914 _cell_length_c 5.12486914 _cell_angle_alpha 54.91416975 _cell_angle_beta 64.31002147 _cell_angle_gamma 30.82922862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Os _chemical_formula_sum 'Tc3 Os1' _cell_volume 55.86384577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24887662 0.33389159 0.91498503 1 Tc Tc1 1 0.00000003 0.99935014 0.00064989 1 Tc Tc2 1 0.75112344 0.33389170 0.41723174 1 Os Os3 1 0.50000003 0.99955398 0.50044605 1 " CTi3Hg,agm001103023,0.3025589769106005,334.5740951480736,231.57475994714133,0.1228549310770182,"# generated using pymatgen data_Ti3HgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18008930 _cell_length_b 4.18008930 _cell_length_c 4.18008930 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3HgC _chemical_formula_sum 'Ti3 Hg1 C1' _cell_volume 73.03931319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " RuHf2Re,agm001121776,0.3036615544061952,204.3408489473744,189.4986490970647,0.1039658585068076,"# generated using pymatgen data_Hf2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21854098 _cell_length_b 3.21854098 _cell_length_c 6.48447819 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ReRu _chemical_formula_sum 'Hf2 Re1 Ru1' _cell_volume 67.17274870 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75061001 1 Hf Hf1 1 0.00000000 0.00000000 0.24938989 1 Re Re2 1 0.50000000 0.50000000 0.49999995 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Cr4MoTa,subst425301,1.1845035515746467,246.67772416334927,205.82274119215276,19.68333884492971,"# generated using pymatgen data_TaCr4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80691444 _cell_length_b 4.80691444 _cell_length_c 4.80691444 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCr4Mo _chemical_formula_sum 'Ta1 Cr4 Mo1' _cell_volume 78.53878512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12487040 0.62504287 0.62504287 1 Cr Cr1 1 0.62504287 0.62504287 0.62504287 1 Cr Cr2 1 0.62504287 0.12487040 0.62504287 1 Cr Cr3 1 0.62504287 0.62504287 0.12487040 1 Mo Mo4 1 0.25000000 0.25000000 0.25000000 1 Ta Ta5 1 0.00000000 0.00000000 0.00000000 1 " Mg2Sc,agm002285325,0.2833988721503923,237.39002024581396,203.3783793611754,0.0546338887550936,"# generated using pymatgen data_Mg2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02723798 _cell_length_b 5.02723623 _cell_length_c 3.12627340 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sc _chemical_formula_sum 'Mg2 Sc1' _cell_volume 68.42523140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.00000000 1 Mg Mg1 1 0.66666672 0.33333345 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.50000032 1 " V3Rh,agm003264088,0.4331958197311167,320.8626034028201,300.1376442272874,1.9589700544882231,"# generated using pymatgen data_V3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71859855 _cell_length_b 4.71859855 _cell_length_c 4.71859855 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Rh _chemical_formula_sum 'V6 Rh2' _cell_volume 105.06040981 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 V V1 1 0.50000000 0.75000000 0.00000000 1 V V2 1 0.25000000 0.00000000 0.50000000 1 V V3 1 0.75000000 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.25000000 1 V V5 1 0.00000000 0.50000000 0.75000000 1 Rh Rh6 1 0.50000000 0.50000000 0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " LiN4Nb2Ta,agm004837187,0.8637396777247455,404.8031067312612,274.6504942255829,15.828381664175216,"# generated using pymatgen data_LiTa(NbN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25195021 _cell_length_b 5.25195021 _cell_length_c 5.25195021 _cell_angle_alpha 70.75233047 _cell_angle_beta 48.33101264 _cell_angle_gamma 48.33101264 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTa(NbN2)2 _chemical_formula_sum 'Li1 Ta1 Nb2 N4' _cell_volume 79.18009141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 0.49999980 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 0.50000000 0.74999970 0.24999970 1 Nb Nb3 1 0.50000000 0.24999970 0.74999970 1 N N4 1 0.50000000 0.49999960 0.99999960 1 N N5 1 0.50000000 -0.00000020 0.49999980 1 N N6 1 0.00000000 0.25707721 0.25707721 1 N N7 1 0.00000000 0.74292239 0.74292239 1 " Os4Sc2,subst9176,0.888387795025441,172.11663736492233,153.0850611813544,9.21269049349833,"# generated using pymatgen data_ScOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17792200 _cell_length_b 5.17792200 _cell_length_c 5.17792200 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScOs2 _chemical_formula_sum 'Sc2 Os4' _cell_volume 98.16383447 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Sc Sc1 1 1.00000000 1.00000000 0.00000000 1 Os Os2 1 0.62500000 0.12500000 0.62500000 1 Os Os3 1 0.62500000 0.62500000 0.12500000 1 Os Os4 1 0.12500000 0.62500000 0.62500000 1 Os Os5 1 0.62500000 0.62500000 0.62500000 1 " MgSc2Ru,agm003186610,0.2182796528434112,267.29579039747745,223.9599529835476,0.0010481532245801,"# generated using pymatgen data_MgSc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21405938 _cell_length_b 3.21405938 _cell_length_c 7.62233144 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Ru _chemical_formula_sum 'Mg1 Sc2 Ru1' _cell_volume 78.74003812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69822505 1 Sc Sc2 1 0.00000000 0.00000000 0.30177512 1 Ru Ru3 1 0.50000000 0.50000000 0.50000008 1 " NbTaV2,subst1279015,1.31709762528205,213.13113664950092,178.3611565611072,19.583214924833385,"# generated using pymatgen data_TaNbV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42708592 _cell_length_b 4.42708592 _cell_length_c 4.42708592 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbV2 _chemical_formula_sum 'Ta1 Nb1 V2' _cell_volume 61.35343122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.25000000 0.25000000 0.25000000 1 V V2 1 0.75000000 0.75000000 0.75000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " AlGaSr,agm003160614,0.3662995309780613,225.7377676787606,164.716564673004,0.4078297019924424,"# generated using pymatgen data_SrAlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35459396 _cell_length_b 4.35459243 _cell_length_c 4.75264303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAlGa _chemical_formula_sum 'Sr1 Al1 Ga1' _cell_volume 78.04785221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.50000000 1 Ga Ga2 1 0.33333351 0.66666701 0.50000000 1 " CuGa2Hf,agm001203394,0.2967129764505019,187.57640047907103,163.7825819139468,0.0715742033788026,"# generated using pymatgen data_HfGa2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96120944 _cell_length_b 3.96120944 _cell_length_c 3.89803211 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGa2Cu _chemical_formula_sum 'Hf1 Ga2 Cu1' _cell_volume 61.16472438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Ga Ga1 1 0.00000000 0.50000000 0.00000000 1 Ga Ga2 1 0.50000000 0.00000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.49999980 1 " Tc4TiZr,subst1343867,1.4020624299134927,192.50220665608785,166.0366389511951,19.588726829089065,"# generated using pymatgen data_ZrTiTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14308540 _cell_length_b 5.14308540 _cell_length_c 5.14308540 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiTc4 _chemical_formula_sum 'Zr1 Ti1 Tc4' _cell_volume 96.19582214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62526082 0.62525982 0.12421854 1 Tc Tc1 1 0.62526082 0.12421854 0.62525982 1 Tc Tc2 1 0.62526082 0.62525982 0.62525982 1 Tc Tc3 1 0.12421954 0.62525982 0.62525982 1 Zr Zr4 1 0.25000000 0.25000000 0.25000000 1 Ti Ti5 1 0.00000000 0.00000000 0.00000000 1 " Be4NiAu,agm003195958,0.2641176426130778,500.7701309217432,317.0516054125307,0.0364159918783727,"# generated using pymatgen data_Be4NiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30777623 _cell_length_b 4.30777623 _cell_length_c 4.30777623 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NiAu _chemical_formula_sum 'Be4 Ni1 Au1' _cell_volume 56.52549951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37594460 1.62405540 -0.37594460 1 Be Be1 1 -0.37594460 1.62405540 -0.87216620 1 Be Be2 1 -0.37594460 1.12783380 -0.37594460 1 Be Be3 1 -0.87216620 1.62405540 -0.37594460 1 Ni Ni4 1 -0.75000000 2.25000000 -0.75000000 1 Au Au5 1 0.00000000 0.00000000 0.00000000 1 " YZr3,agm003165918,0.6146063444776121,167.7963214718534,149.9024050289289,3.789905880199374,"# generated using pymatgen data_YZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26683845 _cell_length_b 3.26683731 _cell_length_c 10.45258938 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr3 _chemical_formula_sum 'Y1 Zr3' _cell_volume 96.60723161 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999994 1 Zr Zr2 1 0.66666672 0.33333345 0.26246792 1 Zr Zr3 1 0.66666672 0.33333345 0.73753199 1 " Li,agm002096425,0.3752603926881143,287.94528679212664,236.29959027735944,0.6847713660400361,"# generated using pymatgen data_Li _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07789309 _cell_length_b 3.07789201 _cell_length_c 4.93033227 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li _chemical_formula_sum Li2 _cell_volume 40.44954847 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.74999997 1 Li Li1 1 0.66666672 0.33333345 0.24999997 1 " LiNbRuRh,agm001311604,0.3050983728375963,251.3691838157358,214.0476363920737,0.1229331090948677,"# generated using pymatgen data_LiNbRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27665266 _cell_length_b 4.27665266 _cell_length_c 4.27665266 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbRuRh _chemical_formula_sum 'Li1 Nb1 Ru1 Rh1' _cell_volume 55.30914445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " ZrTc2Ta,agm003189787,0.2770100886271797,262.4016915033811,245.78461692725185,0.0508547047700037,"# generated using pymatgen data_ZrTaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19094386 _cell_length_b 3.19094386 _cell_length_c 6.43064534 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaTc2 _chemical_formula_sum 'Zr1 Ta1 Tc2' _cell_volume 65.47761991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.50000000 0.50000000 0.49999990 1 Tc Tc2 1 0.00000000 0.00000000 0.73986538 1 Tc Tc3 1 0.00000000 0.00000000 0.26013442 1 " Al5ScPd,agm002196492,0.2784048653503126,317.1499603686478,271.6595800498408,0.0596291308409778,"# generated using pymatgen data_ScAl5Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20079813 _cell_length_b 4.20079813 _cell_length_c 6.71608481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl5Pd _chemical_formula_sum 'Sc1 Al5 Pd1' _cell_volume 118.51676673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.29007809 1 Al Al2 1 0.00000000 0.50000000 0.70992210 1 Al Al3 1 0.50000000 0.00000000 0.29007809 1 Al Al4 1 0.50000000 0.00000000 0.70992210 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Pd Pd6 1 0.00000000 0.00000000 0.50000006 1 " LiSiCoNi,agm001305864,0.1275534654062378,379.5881537092964,312.5826782028604,3.1124666174569663e-24,"# generated using pymatgen data_LiCoSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84007218 _cell_length_b 3.84007218 _cell_length_c 3.84007218 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoSiNi _chemical_formula_sum 'Li1 Co1 Si1 Ni1' _cell_volume 40.04083869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.75000000 2.25000000 -0.75000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.25000000 0.75000000 -0.25000000 1 " Rh2WPt,agm003184158,0.4924775072939343,223.5234987276536,206.8624758487354,2.4134803318636027,"# generated using pymatgen data_PtRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68787239 _cell_length_b 4.68787239 _cell_length_c 4.68787239 _cell_angle_alpha 71.58723315 _cell_angle_beta 48.85778921 _cell_angle_gamma 48.85778921 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh2W _chemical_formula_sum 'Pt1 Rh2 W1' _cell_volume 57.16917907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 -0.50000000 0.74999995 0.24999995 1 Rh Rh2 1 0.50000000 0.24999995 -0.25000005 1 W W3 1 0.00000000 0.49999990 0.49999990 1 " PNiSr,agm002178736,0.2794470510847108,285.0521582631101,240.3729574603094,0.0550908799813509,"# generated using pymatgen data_SrNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87180125 _cell_length_b 3.87179989 _cell_length_c 8.91035431 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNiP _chemical_formula_sum 'Sr2 Ni2 P2' _cell_volume 115.67819767 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 0.00000000 0.00000000 0.49999996 1 Ni Ni2 1 0.33333351 0.66666701 0.74999991 1 Ni Ni3 1 0.66666672 0.33333345 0.24999996 1 P P4 1 0.33333351 0.66666701 0.24999996 1 P P5 1 0.66666672 0.33333345 0.74999991 1 " Ru2Pt,agm003158331,0.4875751171169225,258.60595132376113,243.3831226574257,2.7239413955552414,"# generated using pymatgen data_Ru2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69773747 _cell_length_b 2.69773653 _cell_length_c 6.63493693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2Pt _chemical_formula_sum 'Ru2 Pt1' _cell_volume 41.81832145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.65389301 1 Ru Ru1 1 0.66666672 0.33333345 0.34610687 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 " LiAlRhHf,agm001380892,0.543673451528804,259.5207604975602,185.17608430037572,3.159557540996984,"# generated using pymatgen data_LiHfAlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40047902 _cell_length_b 4.40047902 _cell_length_c 4.40047902 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfAlRh _chemical_formula_sum 'Li1 Hf1 Al1 Rh1' _cell_volume 60.25385879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " NbRhTa2,agm001217032,0.6992875512431526,177.83453275762838,134.10841032429863,4.841100803255348,"# generated using pymatgen data_Ta2NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50402672 _cell_length_b 4.50402672 _cell_length_c 3.23722416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbRh _chemical_formula_sum 'Ta2 Nb1 Rh1' _cell_volume 65.67116039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.50000000 0.50000000 0.49999972 1 Rh Rh3 1 0.00000000 0.00000000 0.49999972 1 " Sc2Zn3Zr,agm003438099,0.3390489521158983,217.18115789762263,173.17844791924884,0.2458937961156193,"# generated using pymatgen data_ZrSc2Zn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29138275 _cell_length_b 3.29138275 _cell_length_c 9.92371648 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Zn3 _chemical_formula_sum 'Zr1 Sc2 Zn3' _cell_volume 107.50560941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Sc Sc1 1 0.50000000 0.50000000 0.83204828 1 Sc Sc2 1 0.50000000 0.50000000 0.16795182 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.00000000 0.00000000 0.66853340 1 Zn Zn5 1 0.00000000 0.00000000 0.33146674 1 " Ti2RhRe,agm001116632,0.1683188229749457,298.2303280016102,260.88189563839774,1.6692322334923518e-07,"# generated using pymatgen data_Ti2ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08044637 _cell_length_b 3.08044637 _cell_length_c 6.13179791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReRh _chemical_formula_sum 'Ti2 Re1 Rh1' _cell_volume 58.18554901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75582865 1 Ti Ti1 1 0.00000000 0.00000000 0.24417155 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 " N2ScTi,agm002346300,0.3822973097243016,581.0641709089739,496.907405500228,1.618085583377831,"# generated using pymatgen data_ScTiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31933357 _cell_length_b 5.31933508 _cell_length_c 5.31933357 _cell_angle_alpha 33.26731658 _cell_angle_beta 33.26728395 _cell_angle_gamma 33.26731658 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiN2 _chemical_formula_sum 'Sc1 Ti1 N2' _cell_volume 40.32127110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000043 0.49999892 0.50000043 1 N N2 1 0.24543608 0.24543534 0.24543608 1 N N3 1 0.75456479 0.75456250 0.75456479 1 " LiSiRuPt,agm001295527,0.1499421183159117,364.07164132864375,280.5519069744559,3.9074429180554985e-11,"# generated using pymatgen data_LiSiRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08615818 _cell_length_b 4.08615818 _cell_length_c 4.08615818 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiRuPt _chemical_formula_sum 'Li1 Si1 Ru1 Pt1' _cell_volume 48.24257997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " Al2Cu,agm003201201,0.3445103010215331,314.40718474953616,269.58737570322535,0.4320037654768702,"# generated using pymatgen data_Al2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85728361 _cell_length_b 4.85728361 _cell_length_c 4.85728361 _cell_angle_alpha 120.19152798 _cell_angle_beta 75.60804246 _cell_angle_gamma 75.60804246 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Cu _chemical_formula_sum 'Al4 Cu2' _cell_volume 85.86546313 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.18088220 0.15955890 -0.34044110 1 Al Al1 1 -0.18088220 0.84044110 0.34044110 1 Al Al2 1 -0.50000000 0.65955890 -0.15955890 1 Al Al3 1 0.50000000 0.34044110 0.15955890 1 Cu Cu4 1 0.00000000 0.25000000 0.25000000 1 Cu Cu5 1 0.00000000 0.75000000 0.75000000 1 " ZrTcTaRe,agm001391692,0.2948201150021175,242.0491071282404,225.68659255790016,0.0923762633662871,"# generated using pymatgen data_ZrTaReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53232340 _cell_length_b 4.53232340 _cell_length_c 4.53232340 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaReTc _chemical_formula_sum 'Zr1 Ta1 Re1 Tc1' _cell_volume 65.83361081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 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 " Mg2NiAg,agm003626439,0.1783695778871184,226.4819288036258,164.1182208902697,1.701987741836909e-06,"# generated using pymatgen data_Mg2NiAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01941742 _cell_length_b 3.01941742 _cell_length_c 6.89480042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2NiAg _chemical_formula_sum 'Mg2 Ni1 Ag1' _cell_volume 62.85907860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77865825 1 Mg Mg1 1 0.00000000 0.00000000 0.22134192 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000009 1 " VCr,agm001191800,0.4174262441634445,337.5129430129083,286.01636682867473,1.5435538400657185,"# generated using pymatgen data_VCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87826204 _cell_length_b 2.87826204 _cell_length_c 2.87826204 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr _chemical_formula_sum 'V1 Cr1' _cell_volume 23.84465213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 " CZr2Te,agm005114803,0.1427287342218899,442.5620630728852,331.69591676219767,1.616843476834625e-13,"# generated using pymatgen data_Zr2TeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93946303 _cell_length_b 6.93946333 _cell_length_c 6.93946303 _cell_angle_alpha 29.23202264 _cell_angle_beta 29.23205923 _cell_angle_gamma 29.23202264 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TeC _chemical_formula_sum 'Zr2 Te1 C1' _cell_volume 70.51380736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.05870046 0.05870026 0.05870046 1 Zr Zr1 1 0.27281906 0.27281813 0.27281906 1 Te Te2 1 0.50011939 0.50011768 0.50011939 1 C C3 1 0.66838670 0.66838441 0.66838670 1 " Be4NbTc,agm001171199,0.2877496209582136,507.7048414934829,387.2284318145415,0.1229842463152881,"# generated using pymatgen data_Be4NbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45015504 _cell_length_b 4.45015504 _cell_length_c 4.45015504 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbTc _chemical_formula_sum 'Be4 Nb1 Tc1' _cell_volume 62.31755815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87765910 1.62588650 -0.37411370 1 Be Be1 1 -0.37411370 1.12234110 -0.37411370 1 Be Be2 1 -0.37411370 1.62588650 -0.87765910 1 Be Be3 1 -0.37411370 1.62588650 -0.37411370 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " CrNb2Tc,agm002145458,0.2421516832463085,298.4878852327081,276.02291159967484,0.00895114588894,"# generated using pymatgen data_Nb2CrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40187660 _cell_length_b 4.40187660 _cell_length_c 4.40187660 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrTc _chemical_formula_sum 'Nb2 Cr1 Tc1' _cell_volume 60.31128641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " OFZr,agm002176507,0.4487089736010866,419.390029691181,331.7504757460722,2.57582007641756,"# generated using pymatgen data_ZrOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06470758 _cell_length_b 3.06470758 _cell_length_c 4.19782497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrOF _chemical_formula_sum 'Zr1 O1 F1' _cell_volume 39.42778784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 O O1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.50000000 0.50000000 0.50000007 1 " LiAl2Ru,agm002157195,0.423224927770489,290.47615228653547,213.94743684461343,1.2432529870524984,"# generated using pymatgen data_LiAl2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22729133 _cell_length_b 4.22729133 _cell_length_c 4.22729133 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Ru _chemical_formula_sum 'Li1 Al2 Ru1' _cell_volume 53.41602148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " GeIrMo6,subst74073,0.5129843910781167,251.3322666942873,220.8670322411799,3.032497099602113,"# generated using pymatgen data_GeMo6Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92733347 _cell_length_b 4.92733347 _cell_length_c 4.92733347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeMo6Ir _chemical_formula_sum 'Ge1 Mo6 Ir1' _cell_volume 119.62883261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.50000000 0.75407658 1 Mo Mo2 1 0.50000000 0.24592342 0.00000000 1 Mo Mo3 1 0.75407658 0.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.24592342 1 Mo Mo5 1 0.50000000 0.75407658 0.00000000 1 Mo Mo6 1 0.24592342 0.00000000 0.50000000 1 Ir Ir7 1 0.50000000 0.50000000 0.50000000 1 " HLiAlY2,agm001610992,0.3360280928344181,324.65604284560925,196.56536155088585,0.2605737611899421,"# generated using pymatgen data_LiY2AlH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94390104 _cell_length_b 4.94390104 _cell_length_c 3.73163179 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2AlH _chemical_formula_sum 'Li1 Y2 Al1 H1' _cell_volume 91.20913187 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.50000013 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MgYRh2,agm002344143,0.1695168769875825,203.31389271638605,172.812558993133,1.6148941624160013e-07,"# generated using pymatgen data_YMgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58624268 _cell_length_b 4.58624268 _cell_length_c 4.58624268 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgRh2 _chemical_formula_sum 'Y1 Mg1 Rh2' _cell_volume 68.21126403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 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 " ScZnPd2,agm002314328,0.1982852757244008,217.67105353643663,180.14648957899988,7.670431032800829e-05,"# generated using pymatgen data_ScZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67966612 _cell_length_b 4.67966612 _cell_length_c 4.67966612 _cell_angle_alpha 75.62658520 _cell_angle_beta 51.38235702 _cell_angle_gamma 51.38235702 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnPd2 _chemical_formula_sum 'Sc1 Zn1 Pd2' _cell_volume 60.86360792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000022 0.50000022 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.75000033 0.25000033 1 Pd Pd3 1 0.50000000 0.25000033 0.75000033 1 " SiV6Mn,agm003763764,0.4574458727778174,342.11951778816785,316.83162891571175,2.685297017940807,"# generated using pymatgen data_MnV6Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62607509 _cell_length_b 4.62607509 _cell_length_c 4.62607509 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV6Si _chemical_formula_sum 'Mn1 V6 Si1' _cell_volume 99.00064740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24448840 0.50000000 1 V V2 1 0.75551160 0.50000000 0.00000000 1 V V3 1 0.50000000 0.00000000 0.75551160 1 V V4 1 0.24448840 0.50000000 0.00000000 1 V V5 1 0.00000000 0.75551160 0.50000000 1 V V6 1 0.50000000 0.00000000 0.24448840 1 Si Si7 1 0.50000000 0.50000000 0.50000000 1 " HOsTc2W,subst650864,1.1239192491704124,260.19809943130866,196.20625547614296,17.539739754201754,"# generated using pymatgen data_Tc2HOsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88610507 _cell_length_b 3.88610507 _cell_length_c 3.94338932 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2HOsW _chemical_formula_sum 'Tc2 H1 Os1 W1' _cell_volume 59.55232644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.50000000 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 0.00000000 0.00000000 0.50000000 1 " H2VRh,agm001946157,0.6150897665325665,641.7616448689184,366.7677722034411,9.35389051764034,"# generated using pymatgen data_VH2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79049340 _cell_length_b 4.79049315 _cell_length_c 4.79049340 _cell_angle_alpha 33.75542142 _cell_angle_beta 33.75543664 _cell_angle_gamma 33.75542142 _symmetry_Int_Tables_number 1 _chemical_formula_structural VH2Rh _chemical_formula_sum 'V1 H2 Rh1' _cell_volume 30.24311806 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 0.50000021 0.50000021 1 H H1 1 0.75777049 0.75777049 0.75777049 1 H H2 1 0.24222994 0.24222994 0.24222994 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Al2CuHf,agm001196162,0.2567211690848758,251.02187385761124,198.5279764355213,0.015520330286199,"# generated using pymatgen data_HfAl2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00034051 _cell_length_b 4.00034051 _cell_length_c 3.91324909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl2Cu _chemical_formula_sum 'Hf1 Al2 Cu1' _cell_volume 62.62264587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.49999980 1 " NbMo3,agm002225734,0.2699480672793908,285.6505132105996,268.2926775992627,0.0406480485180616,"# generated using pymatgen data_NbMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47001228 _cell_length_b 4.47001228 _cell_length_c 4.47001228 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo3 _chemical_formula_sum 'Nb1 Mo3' _cell_volume 63.15549605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " Be4HfRe,agm001171138,0.4518703794248436,452.6155374196744,301.2499923758709,2.4208157805077537,"# generated using pymatgen data_HfBe4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53566674 _cell_length_b 4.53566674 _cell_length_c 4.53566674 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBe4Re _chemical_formula_sum 'Hf1 Be4 Re1' _cell_volume 65.97940797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.88131860 1.62710620 -0.37289380 1 Be Be2 1 -0.37289380 1.11868140 -0.37289380 1 Be Be3 1 -0.37289380 1.62710620 -0.88131860 1 Be Be4 1 -0.37289380 1.62710620 -0.37289380 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " VCrW2,agm001146331,0.2105238550798212,326.1426206569989,280.30346888477567,0.0005775122766035,"# generated using pymatgen data_VCrW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02015033 _cell_length_b 3.02015033 _cell_length_c 6.05340207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrW2 _chemical_formula_sum 'V1 Cr1 W2' _cell_volume 55.21494466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.75343605 1 W W3 1 0.00000000 0.00000000 0.24656415 1 " NMgSc3,agm002536485,0.2645026828472074,319.0006487820369,268.1923606755819,0.0313710028854437,"# generated using pymatgen data_MgSc3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47441767 _cell_length_b 4.47441767 _cell_length_c 4.47441767 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc3N _chemical_formula_sum 'Mg1 Sc3 N1' _cell_volume 89.57969173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 N N4 1 0.00000000 0.00000000 0.00000000 1 " Cu4PdHf,agm001174001,0.2749566222259291,200.3388494034816,172.861180958025,0.0327724827206764,"# generated using pymatgen data_HfCu4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80628804 _cell_length_b 4.80628804 _cell_length_c 4.80628804 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCu4Pd _chemical_formula_sum 'Hf1 Cu4 Pd1' _cell_volume 78.50808508 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87636850 1.62545630 -0.37454390 1 Cu Cu2 1 -0.37454390 1.12363170 -0.37454390 1 Cu Cu3 1 -0.37454390 1.62545630 -0.87636850 1 Cu Cu4 1 -0.37454390 1.62545630 -0.37454390 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " CPNb2,agm003263109,0.410696032220933,445.4971350938257,346.64656830983,1.7149583872645804,"# generated using pymatgen data_Nb2PC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26992038 _cell_length_b 3.26991924 _cell_length_c 11.52404633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2PC _chemical_formula_sum 'Nb4 P2 C2' _cell_volume 106.71114539 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.40011089 1 Nb Nb1 1 0.66666672 0.33333345 0.90011092 1 Nb Nb2 1 0.66666672 0.33333345 0.59988911 1 Nb Nb3 1 0.33333351 0.66666701 0.09988911 1 P P4 1 0.66666672 0.33333345 0.25000001 1 P P5 1 0.33333351 0.66666701 0.75000001 1 C C6 1 0.00000000 0.00000000 0.50000000 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " GaNb6Ta,agm003766889,0.6663246224263715,220.09130183854805,199.50893173784763,6.325559657961205,"# generated using pymatgen data_TaNb6Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17779419 _cell_length_b 5.17779419 _cell_length_c 5.17779419 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb6Ga _chemical_formula_sum 'Ta1 Nb6 Ga1' _cell_volume 138.81434625 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.00000000 0.25292050 0.50000000 1 Nb Nb2 1 0.74707950 0.50000000 0.00000000 1 Nb Nb3 1 0.50000000 0.00000000 0.74707950 1 Nb Nb4 1 0.25292050 0.50000000 0.00000000 1 Nb Nb5 1 0.00000000 0.74707950 0.50000000 1 Nb Nb6 1 0.50000000 0.00000000 0.25292050 1 Ga Ga7 1 0.00000000 0.00000000 0.00000000 1 " Ni4NbPd,agm001181773,0.1729245160388143,264.6711011619258,232.8353755632352,5.927974625164766e-07,"# generated using pymatgen data_NbNi4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66719419 _cell_length_b 4.66719419 _cell_length_c 4.66719419 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi4Pd _chemical_formula_sum 'Nb1 Ni4 Pd1' _cell_volume 71.88737357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.87565790 1.62521930 -0.37478070 1 Ni Ni2 1 -0.37478070 1.12434210 -0.37478070 1 Ni Ni3 1 -0.37478070 1.62521930 -0.87565790 1 Ni Ni4 1 -0.37478070 1.62521930 -0.37478070 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " CAlCr2,agm003263107,0.2600706961973758,530.8822062405164,429.7711877095469,0.0401633270002635,"# generated using pymatgen data_AlCr2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80953409 _cell_length_b 2.80953311 _cell_length_c 12.60316818 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr2C _chemical_formula_sum 'Al2 Cr4 C2' _cell_volume 86.15466023 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.25000003 1 Al Al1 1 0.33333351 0.66666701 0.75000008 1 Cr Cr2 1 0.33333351 0.66666701 0.41533551 1 Cr Cr3 1 0.66666672 0.33333345 0.91533555 1 Cr Cr4 1 0.66666672 0.33333345 0.58466460 1 Cr Cr5 1 0.33333351 0.66666701 0.08466456 1 C C6 1 0.00000000 0.00000000 0.50000007 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " Ge2Ti6,subst22140,0.990514763567792,236.45978196084488,205.7075273571009,14.993921475005388,"# generated using pymatgen data_Ti3Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98436151 _cell_length_b 4.98436151 _cell_length_c 4.98436151 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ge _chemical_formula_sum 'Ti6 Ge2' _cell_volume 123.83077788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Ti Ti1 1 0.50000000 0.25000000 0.00000000 1 Ti Ti2 1 0.75000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.25000000 1 Ti Ti4 1 0.50000000 0.75000000 0.00000000 1 Ti Ti5 1 0.25000000 0.00000000 0.50000000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 Ge Ge7 1 0.00000000 0.00000000 0.00000000 1 " NCa3Cd,agm002539827,0.267345644325948,291.968601568461,212.4087772804925,0.0285253462364626,"# generated using pymatgen data_Ca3CdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87630289 _cell_length_b 4.87630289 _cell_length_c 4.87630289 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3CdN _chemical_formula_sum 'Ca3 Cd1 N1' _cell_volume 115.95033842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.50000000 1 Ca Ca2 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 " PdTi2Zr,subst1343494,4.895532991441466,96.80984361084478,8.836335536707386,3.2095799095300714,"# generated using pymatgen data_ZrTi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23102651 _cell_length_b 4.55521613 _cell_length_c 4.55521613 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Pd _chemical_formula_sum 'Zr1 Ti2 Pd1' _cell_volume 67.04378066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.50000000 1 Ti Ti2 1 0.00000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.00000000 1 " TiNbReOs,agm001294425,0.1366489235983971,299.69734830416394,269.82837815501773,1.3580524196524354e-16,"# generated using pymatgen data_TiNbReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41214947 _cell_length_b 4.41214947 _cell_length_c 4.41214947 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbReOs _chemical_formula_sum 'Ti1 Nb1 Re1 Os1' _cell_volume 60.73452658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Ti3Mn2Ga,agm003435789,0.4489997582774265,287.9177655190747,251.9680133868653,1.9598801911065853,"# generated using pymatgen data_Ti3Mn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01260638 _cell_length_b 3.01260638 _cell_length_c 8.97275587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn2Ga _chemical_formula_sum 'Ti3 Mn2 Ga1' _cell_volume 81.43491240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68677577 1 Ti Ti2 1 0.00000000 0.00000000 0.31322410 1 Mn Mn3 1 0.50000000 0.50000000 0.83238407 1 Mn Mn4 1 0.50000000 0.50000000 0.16761580 1 Ga Ga5 1 0.50000000 0.50000000 0.49999993 1 " MoTc2Hf,agm001215711,0.3101102567881387,253.09573433022564,237.0661679438496,0.1584678628165642,"# generated using pymatgen data_HfTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45956366 _cell_length_b 4.45956366 _cell_length_c 3.15459277 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2Mo _chemical_formula_sum 'Hf1 Tc2 Mo1' _cell_volume 62.73762000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Tc Tc1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.49999972 1 " VTc2Ta,agm001146600,0.2078109481186871,302.7378132904186,280.4152387675144,0.0004208342862642,"# generated using pymatgen data_TaVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07398882 _cell_length_b 3.07398882 _cell_length_c 6.16201039 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVTc2 _chemical_formula_sum 'Ta1 V1 Tc2' _cell_volume 58.22734559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.00000000 0.73903026 1 Tc Tc3 1 0.00000000 0.00000000 0.26096974 1 " NiTc5,agm003198347,0.6502014537124207,255.20581480649813,236.63349169173287,7.016610603498736,"# generated using pymatgen data_Tc5Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66984863 _cell_length_b 4.66984700 _cell_length_c 4.26167117 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc5Ni _chemical_formula_sum 'Tc5 Ni1' _cell_volume 80.48518992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67455090 0.00000000 0.00000000 1 Tc Tc1 1 0.32544923 0.32544927 0.00000000 1 Tc Tc2 1 0.00000020 0.67455120 0.00000000 1 Tc Tc3 1 0.66666672 0.33333345 0.50000000 1 Tc Tc4 1 0.33333351 0.66666701 0.50000000 1 Ni Ni5 1 0.00000000 0.00000000 0.50000000 1 " AlSc2Hg,agm003191186,0.2577608126428165,234.0546899431557,178.96190351471057,0.0148021742570482,"# generated using pymatgen data_Sc2AlHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16283079 _cell_length_b 3.16283079 _cell_length_c 7.90143765 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlHg _chemical_formula_sum 'Sc2 Al1 Hg1' _cell_volume 79.04202048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75867705 1 Sc Sc1 1 0.00000000 0.00000000 0.24132287 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.49999996 1 " Sc2NiAg,agm003191117,0.4143741121771096,182.75053885971045,139.7373118072694,0.7257490029398805,"# generated using pymatgen data_Sc2NiAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19271184 _cell_length_b 3.19271184 _cell_length_c 6.77214090 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiAg _chemical_formula_sum 'Sc2 Ni1 Ag1' _cell_volume 69.03120124 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72354147 1 Sc Sc1 1 0.00000000 0.00000000 0.27645848 1 Ni Ni2 1 0.50000000 0.50000000 0.49999995 1 Ag Ag3 1 0.50000000 0.50000000 0.00000000 1 " AlTi7,agm003299648,1.1432546808657338,214.56866206669395,183.058712432332,16.631941189623827,"# generated using pymatgen data_Ti7Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71381899 _cell_length_b 5.71381899 _cell_length_c 5.71381899 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti7Al _chemical_formula_sum 'Ti7 Al1' _cell_volume 131.90596555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 -0.50000000 1 Ti Ti1 1 0.00000000 1.00000000 -0.50000000 1 Ti Ti2 1 -0.50000000 1.00000000 0.00000000 1 Ti Ti3 1 0.00000000 0.50000000 -0.50000000 1 Ti Ti4 1 -0.50000000 0.50000000 0.00000000 1 Ti Ti5 1 0.00000000 0.50000000 0.00000000 1 Ti Ti6 1 -0.50000000 1.50000000 -0.50000000 1 Al Al7 1 0.00000000 0.00000000 0.00000000 1 " O3Re,agm002228776,0.1615208287618845,670.2478070385855,473.54669603268655,2.5849013786929802e-08,"# generated using pymatgen data_ReO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74293443 _cell_length_b 3.74293443 _cell_length_c 3.74293443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReO3 _chemical_formula_sum 'Re1 O3' _cell_volume 52.43685733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Be4RuW,agm003204401,0.5531180269394829,410.5643274199695,293.57903481839367,5.319524027102365,"# generated using pymatgen data_Be4RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35835703 _cell_length_b 4.35835703 _cell_length_c 4.35835703 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4RuW _chemical_formula_sum 'Be4 Ru1 W1' _cell_volume 58.54009403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62696540 1.37303460 -0.11910380 1 Be Be1 1 -0.62696540 1.88089620 -0.62696540 1 Be Be2 1 -0.11910380 1.37303460 -0.62696540 1 Be Be3 1 -0.62696540 1.37303460 -0.62696540 1 Ru Ru4 1 -0.25000000 0.75000000 -0.25000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " S2RbZr,agm002236793,0.8904324349913811,180.90378672139244,121.21653029648012,7.405011491142861,"# generated using pymatgen data_RbZrS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.95282801 _cell_length_b 7.95282821 _cell_length_c 7.95282801 _cell_angle_alpha 26.96250721 _cell_angle_beta 26.96249779 _cell_angle_gamma 26.96250721 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbZrS2 _chemical_formula_sum 'Rb1 Zr1 S2' _cell_volume 91.20245304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 0.50000021 0.50000021 0.50000021 1 S S2 1 0.76863167 0.76863167 0.76863167 1 S S3 1 0.23136878 0.23136878 0.23136878 1 " BeSiRu2,agm002648530,0.4407983491498446,306.7920835818365,254.52052226975795,1.8134202004019968,"# generated using pymatgen data_BeSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01296464 _cell_length_b 4.01296464 _cell_length_c 4.01296464 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiRu2 _chemical_formula_sum 'Be1 Si1 Ru2' _cell_volume 45.69629619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 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 " LiAlScY,agm001319230,0.2665161193423718,283.708340395113,220.06550271615717,0.0283994189919578,"# generated using pymatgen data_LiYScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95589909 _cell_length_b 4.95589909 _cell_length_c 4.95589909 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYScAl _chemical_formula_sum 'Li1 Y1 Sc1 Al1' _cell_volume 86.07011175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 -0.25000000 0.75000000 -0.25000000 1 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Al Al3 1 -0.50000000 1.50000000 -0.50000000 1 " Nb2OsTc,subst33578,0.7431599966415856,229.01387577218813,209.17344302936087,8.686938648570752,"# generated using pymatgen data_Nb2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46058447 _cell_length_b 4.46058447 _cell_length_c 4.46058447 _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 62.75673010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " Ru5Ta,agm003198671,0.5595388700020504,248.19880571336776,228.60531464950665,4.289285116980233,"# generated using pymatgen data_TaRu5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73372191 _cell_length_b 4.73372025 _cell_length_c 4.33453187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRu5 _chemical_formula_sum 'Ta1 Ru5' _cell_volume 84.11590305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.65459630 0.00000000 0.00000000 1 Ru Ru2 1 0.34540384 0.34540389 0.00000000 1 Ru Ru3 1 0.00000019 0.65459658 0.00000000 1 Ru Ru4 1 0.66666672 0.33333345 0.50000011 1 Ru Ru5 1 0.33333351 0.66666701 0.50000011 1 " V3Co,agm003263940,0.3937778147626052,338.971808821121,320.86172839239646,1.2475363784151936,"# generated using pymatgen data_V3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59008893 _cell_length_b 4.59008893 _cell_length_c 4.59008893 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Co _chemical_formula_sum 'V6 Co2' _cell_volume 96.70819963 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 V V1 1 0.50000000 0.75000000 0.00000000 1 V V2 1 0.25000000 0.00000000 0.50000000 1 V V3 1 0.75000000 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.25000000 1 V V5 1 0.00000000 0.50000000 0.75000000 1 Co Co6 1 0.50000000 0.50000000 0.50000000 1 Co Co7 1 0.00000000 0.00000000 0.00000000 1 " Al3NiRu2,agm002195919,0.2907956714935061,275.60648864477105,231.79450362489467,0.0823207005806847,"# generated using pymatgen data_Al3NiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97377324 _cell_length_b 2.97377324 _cell_length_c 8.66492693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3NiRu2 _chemical_formula_sum 'Al3 Ni1 Ru2' _cell_volume 76.62678450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66414835 1 Al Al2 1 0.00000000 0.00000000 0.33585162 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 Ru Ru4 1 0.50000000 0.50000000 0.82580735 1 Ru Ru5 1 0.50000000 0.50000000 0.17419261 1 " MoTc2Hf,agm001150798,0.2739553209291187,260.8873627352339,241.96519610683185,0.0438951788187845,"# generated using pymatgen data_HfTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14352641 _cell_length_b 3.14352641 _cell_length_c 6.37228953 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2Mo _chemical_formula_sum 'Hf1 Tc2 Mo1' _cell_volume 62.96942469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Tc Tc1 1 0.00000000 0.00000000 0.76277966 1 Tc Tc2 1 0.00000000 0.00000000 0.23722048 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " B2ScNi2,agm002199791,0.381540684634297,548.0571248935512,446.8050502349332,1.4377932685820984,"# generated using pymatgen data_Sc(NiB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92172040 _cell_length_b 4.92172040 _cell_length_c 4.92172040 _cell_angle_alpha 58.59897012 _cell_angle_beta 40.49060153 _cell_angle_gamma 40.49060153 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(NiB)2 _chemical_formula_sum 'Sc1 Ni2 B2' _cell_volume 49.79856838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.50000000 0.75000000 0.25000000 1 Ni Ni2 1 0.50000000 0.25000000 -0.25000000 1 B B3 1 0.00000000 0.60535055 0.60535055 1 B B4 1 0.00000000 0.39464953 0.39464953 1 " P4Zr3Hf,agm003562840,1.615826682210572,174.31942307218617,108.30086245176972,15.42951963899446,"# generated using pymatgen data_HfZr3P4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22327962 _cell_length_b 5.22327962 _cell_length_c 5.22327962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr3P4 _chemical_formula_sum 'Hf1 Zr3 P4' _cell_volume 142.50490959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P4 1 0.50000000 0.00000000 0.00000000 1 P P5 1 0.00000000 0.50000000 0.00000000 1 P P6 1 0.00000000 0.00000000 0.50000000 1 P P7 1 0.50000000 0.50000000 0.50000000 1 " BeCo2Ga,agm001198799,0.1375603659007712,331.1779980239215,269.03886286668336,4.509108986872491e-16,"# generated using pymatgen data_BeGaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82647934 _cell_length_b 3.82647934 _cell_length_c 2.76210967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGaCo2 _chemical_formula_sum 'Be1 Ga1 Co2' _cell_volume 40.44265539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000042 1 Ga Ga1 1 0.00000000 0.00000000 0.50000042 1 Co Co2 1 0.00000000 0.50000000 0.00000000 1 Co Co3 1 0.50000000 0.00000000 0.00000000 1 " Be2NbRh,agm001149379,0.8960468428897715,275.99153684847283,179.8351071243645,11.121783936892532,"# generated using pymatgen data_Be2NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80570920 _cell_length_b 2.80570920 _cell_length_c 5.99162005 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NbRh _chemical_formula_sum 'Be2 Nb1 Rh1' _cell_volume 47.16605775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79796152 1 Be Be1 1 0.00000000 0.00000000 0.20203858 1 Nb Nb2 1 0.50000000 0.50000000 0.50000005 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " MgYAg2,agm002699595,0.5179526605752987,139.38412866036637,89.32986055525569,1.2772306903150517,"# generated using pymatgen data_YMgAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87432007 _cell_length_b 4.87432007 _cell_length_c 4.87432007 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgAg2 _chemical_formula_sum 'Y1 Mg1 Ag2' _cell_volume 81.88929511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " AlSc2In,agm003191194,0.2627174788174037,248.14511148681217,202.25391216436128,0.0216473922538907,"# generated using pymatgen data_Sc2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11477780 _cell_length_b 3.11477780 _cell_length_c 8.34439004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlIn _chemical_formula_sum 'Sc2 Al1 In1' _cell_volume 80.95594301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76410786 1 Sc Sc1 1 0.00000000 0.00000000 0.23589222 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000004 1 " Si2YTc2,agm002946048,0.771520576025195,222.07484683044535,164.05724979071638,7.468346380300411,"# generated using pymatgen data_Y(SiTc)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80465544 _cell_length_b 5.80465544 _cell_length_c 5.80465544 _cell_angle_alpha 59.53158969 _cell_angle_beta 41.10276951 _cell_angle_gamma 41.10276951 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(SiTc)2 _chemical_formula_sum 'Y1 Si2 Tc2' _cell_volume 83.68956083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.62224332 0.62224332 1 Si Si2 1 0.00000000 0.37775656 0.37775656 1 Tc Tc3 1 -0.50000000 0.74999996 0.24999996 1 Tc Tc4 1 0.50000000 0.24999996 -0.25000004 1 " GeHf2,agm003201306,0.2171972182572536,188.8394286139999,168.75059822197863,0.000709053596671,"# generated using pymatgen data_Hf2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32656413 _cell_length_b 5.32656413 _cell_length_c 5.32656413 _cell_angle_alpha 120.94204483 _cell_angle_beta 75.94137290 _cell_angle_gamma 75.94137290 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ge _chemical_formula_sum 'Hf4 Ge2' _cell_volume 112.78287477 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.18973360 0.34486680 -0.15513320 1 Hf Hf1 1 -0.50000000 0.84486630 0.65513270 1 Hf Hf2 1 0.18973360 0.65513270 0.15513270 1 Hf Hf3 1 0.50000000 0.15513320 -0.65513320 1 Ge Ge4 1 0.00000000 0.74999925 0.74999925 1 Ge Ge5 1 0.00000000 0.24999975 0.24999975 1 " Si2CaNi,agm003189749,0.3063555624678785,308.17281536612626,234.32275665703085,0.1400086543569083,"# generated using pymatgen data_CaSi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76578606 _cell_length_b 5.76578508 _cell_length_c 5.76578606 _cell_angle_alpha 38.92411337 _cell_angle_beta 38.92415646 _cell_angle_gamma 38.92411337 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2Ni _chemical_formula_sum 'Ca1 Si2 Ni1' _cell_volume 68.03729743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79131026 0.79131026 0.79131026 1 Si Si2 1 0.20868945 0.20868945 0.20868945 1 Ni Ni3 1 0.49999986 0.49999986 0.49999986 1 " V2TcRu,agm001121857,0.5765017719860089,283.4133139063964,263.837723647436,5.46325709723247,"# generated using pymatgen data_V2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97869247 _cell_length_b 2.97869247 _cell_length_c 5.96694356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcRu _chemical_formula_sum 'V2 Tc1 Ru1' _cell_volume 52.94235602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75613937 1 V V1 1 0.00000000 0.00000000 0.24386063 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " STi2In,agm005103576,0.2720570166410967,338.5532573630034,235.1050685151667,0.0392538113674485,"# generated using pymatgen data_Ti2InS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38290083 _cell_length_b 7.38290128 _cell_length_c 7.38290083 _cell_angle_alpha 26.16246371 _cell_angle_beta 26.16244026 _cell_angle_gamma 26.16246371 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InS _chemical_formula_sum 'Ti2 In1 S1' _cell_volume 68.92901178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93893661 0.93893661 0.93893661 1 Ti Ti1 1 0.72725332 0.72725332 0.72725332 1 In In2 1 0.50079375 0.50079375 0.50079375 1 S S3 1 0.33301708 0.33301708 0.33301708 1 " TiNiGa2,agm001115620,0.2730216810506201,254.81785875625584,210.4500142306457,0.0366614951272265,"# generated using pymatgen data_TiGa2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83200825 _cell_length_b 2.83200825 _cell_length_c 6.72351893 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGa2Ni _chemical_formula_sum 'Ti1 Ga2 Ni1' _cell_volume 53.92444204 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Ga Ga1 1 0.00000000 0.00000000 0.78079690 1 Ga Ga2 1 0.00000000 0.00000000 0.21920327 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " Zn2Zr3Cd,agm002360017,0.3867933762644764,159.04556694845047,119.3083567347572,0.4178233108716372,"# generated using pymatgen data_Zr3Zn2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28246929 _cell_length_b 3.28246929 _cell_length_c 10.49536074 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Zn2Cd _chemical_formula_sum 'Zr3 Zn2 Cd1' _cell_volume 113.08336253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68325320 1 Zr Zr2 1 0.00000000 0.00000000 0.31674684 1 Zn Zn3 1 0.50000000 0.50000000 0.84181419 1 Zn Zn4 1 0.50000000 0.50000000 0.15818587 1 Cd Cd5 1 0.50000000 0.50000000 0.50000003 1 " LiN4ZrNb2,agm004837209,0.6231428877723831,467.1309911713837,345.84908230529425,9.143785567380322,"# generated using pymatgen data_LiZr(NbN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31792037 _cell_length_b 5.31792037 _cell_length_c 5.31792037 _cell_angle_alpha 70.95947912 _cell_angle_beta 48.46186575 _cell_angle_gamma 48.46186575 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr(NbN2)2 _chemical_formula_sum 'Li1 Zr1 Nb2 N4' _cell_volume 82.51413165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 0.50000000 0.75000010 0.25000010 1 Nb Nb3 1 0.50000000 0.25000010 0.75000010 1 N N4 1 0.50000000 0.50000010 1.00000010 1 N N5 1 0.50000000 0.00000005 0.50000005 1 N N6 1 0.00000000 0.25628847 0.25628847 1 N N7 1 0.00000000 0.74371163 0.74371163 1 " Zr2Pt,agm001850208,0.4213124891516389,157.24240519354512,114.19962267875492,0.6481490075686189,"# generated using pymatgen data_Zr2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68657458 _cell_length_b 5.68657458 _cell_length_c 5.68657458 _cell_angle_alpha 49.29642115 _cell_angle_beta 34.30258402 _cell_angle_gamma 34.30258402 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Pt _chemical_formula_sum 'Zr2 Pt1' _cell_volume 58.13781479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15582738 0.15582738 1 Zr Zr1 1 0.00000000 0.84417285 0.84417285 1 Pt Pt2 1 0.00000000 0.50000010 0.50000010 1 " VRu2Os,agm001230427,0.9327558157977848,233.05075936746647,216.2235900958288,14.16878916446745,"# generated using pymatgen data_VOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77300016 _cell_length_b 3.77300016 _cell_length_c 3.76925357 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOsRu2 _chemical_formula_sum 'V1 Os1 Ru2' _cell_volume 53.65732296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Os Os1 1 0.50000000 0.50000000 0.49999990 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " Ti2Os,agm003295758,0.3969599723729861,318.27930060536266,288.9528680389332,1.1782168000581437,"# generated using pymatgen data_Ti2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23393833 _cell_length_b 5.23393833 _cell_length_c 5.23393833 _cell_angle_alpha 49.00028482 _cell_angle_beta 34.10334130 _cell_angle_gamma 34.10334130 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Os _chemical_formula_sum 'Ti2 Os1' _cell_volume 44.87421555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84292289 0.84292289 1 Ti Ti1 1 0.00000000 0.15707695 0.15707695 1 Os Os2 1 0.00000000 0.49999990 0.49999990 1 " Mn2Sc4Tc6,subst94316,0.8918115418097279,214.78264850822805,176.02643683158226,10.714656132559067,"# generated using pymatgen data_Sc2MnTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13453947 _cell_length_b 5.13453947 _cell_length_c 8.25062031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2MnTc3 _chemical_formula_sum 'Sc4 Mn2 Tc6' _cell_volume 188.37368215 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.43839022 1 Sc Sc1 1 0.66666600 0.33333300 0.56160978 1 Sc Sc2 1 0.66666700 0.33333300 0.93839022 1 Sc Sc3 1 0.33333400 0.66666700 0.06160978 1 Mn Mn4 1 0.00000000 1.00000000 0.00000000 1 Mn Mn5 1 1.00000000 0.99999900 0.50000000 1 Tc Tc6 1 0.16930239 0.33860479 0.75000000 1 Tc Tc7 1 0.16930239 0.83069761 0.75000000 1 Tc Tc8 1 0.33860479 0.16930239 0.25000000 1 Tc Tc9 1 0.83069761 0.66139421 0.25000000 1 Tc Tc10 1 0.66139521 0.83069761 0.75000000 1 Tc Tc11 1 0.83069761 0.16930239 0.25000000 1 " NbTc2Sb,agm002166960,0.3057647338074384,218.58908636113932,202.52614638577117,0.1186778282415472,"# generated using pymatgen data_NbTc2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48685471 _cell_length_b 4.48685471 _cell_length_c 4.48685471 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Sb _chemical_formula_sum 'Nb1 Tc2 Sb1' _cell_volume 63.87207463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 " MoHf2Os,agm001215669,0.5368514258943612,199.00031574811305,181.3124423012544,2.945588875613484,"# generated using pymatgen data_Hf2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59999777 _cell_length_b 4.59999777 _cell_length_c 3.23711043 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MoOs _chemical_formula_sum 'Hf2 Mo1 Os1' _cell_volume 68.49719028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " ScNiCuIn,agm001340707,0.4339565363158938,168.85229779051144,134.8872572373722,0.8900374737797384,"# generated using pymatgen data_ScInCuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42774474 _cell_length_b 4.42774474 _cell_length_c 4.42774474 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScInCuNi _chemical_formula_sum 'Sc1 In1 Cu1 Ni1' _cell_volume 61.38082613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 In In1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " MgAl2Zr,agm003169199,0.1591564667840015,321.74809734508364,287.3066001484643,5.7360355485724374e-09,"# generated using pymatgen data_MgZrAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20478071 _cell_length_b 4.20478071 _cell_length_c 4.08046217 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrAl2 _chemical_formula_sum 'Mg1 Zr1 Al2' _cell_volume 72.14330903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 1 Zr Zr1 1 0.00000000 0.00000000 0.50000021 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.00000000 0.00000000 1 " GaRu2Hf,agm002275858,0.3986755723158138,213.85552909549853,190.76784467669464,0.7976696365518084,"# generated using pymatgen data_HfGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38872063 _cell_length_b 4.38872063 _cell_length_c 4.38872063 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGaRu2 _chemical_formula_sum 'Hf1 Ga1 Ru2' _cell_volume 59.77214089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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 " Ru7Ta,subst436003,0.603737795316199,237.27168753235804,224.97578322255117,5.381297285688768,"# generated using pymatgen data_TaRu7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38922085 _cell_length_b 5.38922085 _cell_length_c 5.38922085 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRu7 _chemical_formula_sum 'Ta1 Ru7' _cell_volume 110.67841871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.50000000 0.50000000 0.00000000 1 Ru Ru1 1 0.00000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.00000000 0.50000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 Ru Ru5 1 0.00000000 0.00000000 0.50000000 1 Ru Ru6 1 0.50000000 0.50000000 0.50000000 1 Ta Ta7 1 0.00000000 0.00000000 0.00000000 1 " N2MgTa,agm003262311,1.2156593191551266,326.340630108416,175.31363766276846,17.689567062036957,"# generated using pymatgen data_MgTaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33654894 _cell_length_b 5.33654894 _cell_length_c 5.33654894 _cell_angle_alpha 69.10660760 _cell_angle_beta 47.28787874 _cell_angle_gamma 47.28787874 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaN2 _chemical_formula_sum 'Mg2 Ta2 N4' _cell_volume 80.53003229 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 0.50000010 1 Mg Mg1 1 0.50000000 0.25000005 -0.24999995 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 -0.50000000 0.75000005 0.25000005 1 N N4 1 0.00000000 0.25094678 0.25094678 1 N N5 1 0.00000000 0.74905342 0.74905342 1 N N6 1 0.50000000 0.49905337 -0.00094663 1 N N7 1 0.50000000 0.00094673 -0.49905327 1 " MgRuPdSn,agm001308927,0.1828011767039405,204.67098722774185,166.3802281681766,4.66447958455724e-06,"# generated using pymatgen data_MgSnPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46726127 _cell_length_b 4.46726127 _cell_length_c 4.46726127 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSnPdRu _chemical_formula_sum 'Mg1 Sn1 Pd1 Ru1' _cell_volume 63.03896330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Pd Pd2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Si2NiBa,agm003178442,0.3813472954300736,264.1830656393156,193.9010195064841,0.6224550512829581,"# generated using pymatgen data_BaSi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44654721 _cell_length_b 6.44654603 _cell_length_c 6.44654721 _cell_angle_alpha 35.57132536 _cell_angle_beta 35.57132425 _cell_angle_gamma 35.57132536 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSi2Ni _chemical_formula_sum 'Ba1 Si2 Ni1' _cell_volume 81.02590134 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.49738368 0.49738509 0.49738368 1 Si Si1 1 0.03298071 0.03298080 0.03298071 1 Si Si2 1 0.29974740 0.29974825 0.29974740 1 Ni Ni3 1 0.67425862 0.67426054 0.67425862 1 " Nb3W,agm002225684,0.6474484091308533,223.94018159404968,188.9411278192522,5.553890049937912,"# generated using pymatgen data_Nb3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57912980 _cell_length_b 4.57912980 _cell_length_c 4.57912980 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3W _chemical_formula_sum 'Nb3 W1' _cell_volume 67.89438610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Mo3Ta,agm002162895,0.250767423042123,275.9634485712291,255.5528537525508,0.0142406294571561,"# generated using pymatgen data_TaMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47156103 _cell_length_b 4.47156103 _cell_length_c 4.47156103 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo3 _chemical_formula_sum 'Ta1 Mo3' _cell_volume 63.22116434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " ZrHfRe4,agm001177717,1.375233843979061,162.39366433582387,142.60259869805137,16.40938019627384,"# generated using pymatgen data_HfZrRe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24076148 _cell_length_b 5.24076148 _cell_length_c 5.24076148 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrRe4 _chemical_formula_sum 'Hf1 Zr1 Re4' _cell_volume 101.78134505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Re Re2 1 0.37495170 0.87514490 0.37495170 1 Re Re3 1 0.37495170 0.37495170 0.87514490 1 Re Re4 1 0.37495170 0.37495170 0.37495170 1 Re Re5 1 0.87514490 0.37495170 0.37495170 1 " MgSc2Tl,agm003186615,0.161619432909107,220.58123304603504,152.28532386544936,8.652536484992408e-09,"# generated using pymatgen data_MgSc2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98999219 _cell_length_b 4.98999219 _cell_length_c 4.98999219 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Tl _chemical_formula_sum 'Mg1 Sc2 Tl1' _cell_volume 87.85866494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.75000000 0.75000000 0.75000000 1 Sc Sc2 1 0.25000000 0.25000000 0.25000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 " AlSc2Zr,agm003169443,0.4467928885794898,229.68424390465472,207.35828650440396,1.5748580919284054,"# generated using pymatgen data_ZrSc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42097742 _cell_length_b 5.42097742 _cell_length_c 5.42097742 _cell_angle_alpha 67.65276991 _cell_angle_beta 46.36123451 _cell_angle_gamma 46.36123451 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Al _chemical_formula_sum 'Zr1 Sc2 Al1' _cell_volume 82.02197449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Sc Sc1 1 0.50000000 0.25000000 -0.25000000 1 Sc Sc2 1 -0.50000000 0.75000000 0.25000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Sc3Rh2In3,agm002184155,0.4043656300982793,208.34093211123655,177.24177190188925,0.8037754884232549,"# generated using pymatgen data_Sc3In3Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.36470367 _cell_length_b 7.36470110 _cell_length_c 3.27562135 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3In3Rh2 _chemical_formula_sum 'Sc3 In3 Rh2' _cell_volume 153.86317023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.57959390 0.57959401 0.50000022 1 Sc Sc1 1 0.42040630 0.00000000 0.50000022 1 Sc Sc2 1 0.00000013 0.42040645 0.50000022 1 In In3 1 0.23581860 0.23581860 0.00000000 1 In In4 1 0.76418150 0.00000000 0.00000000 1 In In5 1 0.00000023 0.76418187 0.00000000 1 Rh Rh6 1 0.66666672 0.33333345 0.00000000 1 Rh Rh7 1 0.33333351 0.66666701 0.00000000 1 " Cr6Ni2,subst518279,0.7650582833263934,281.9495746537778,250.4548116610243,11.122362993167487,"# generated using pymatgen data_Cr3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44324994 _cell_length_b 4.44324994 _cell_length_c 4.44324994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Ni _chemical_formula_sum 'Cr6 Ni2' _cell_volume 87.72072864 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.50000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 0.50000000 0.25000000 0.00000000 1 Cr Cr3 1 0.50000000 0.75000000 0.00000000 1 Cr Cr4 1 0.25000000 0.00000000 0.50000000 1 Cr Cr5 1 0.75000000 0.00000000 0.50000000 1 Cr Cr6 1 0.00000000 0.50000000 0.25000000 1 Cr Cr7 1 0.00000000 0.50000000 0.75000000 1 " H6Sr2RhIr,agm004930587,0.2152383893457478,1128.1503104448632,633.68139757997,0.0021813611193398,"# generated using pymatgen data_Sr2H6IrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29417412 _cell_length_b 5.29417412 _cell_length_c 5.29417412 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2H6IrRh _chemical_formula_sum 'Sr2 H6 Ir1 Rh1' _cell_volume 104.92516563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.25000000 0.25000000 1 Sr Sr1 1 0.75000000 0.75000000 0.75000000 1 H H2 1 0.74348850 0.25651150 0.25651150 1 H H3 1 0.25651150 0.25651150 0.74348850 1 H H4 1 0.25651150 0.74348850 0.74348850 1 H H5 1 0.74348850 0.25651150 0.74348850 1 H H6 1 0.74348850 0.74348850 0.25651150 1 H H7 1 0.25651150 0.74348850 0.25651150 1 Ir Ir8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 " TiNiSb,agm003160750,0.4030427230959104,228.47722698931884,201.84537900733216,0.8982063820193712,"# generated using pymatgen data_TiNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15355335 _cell_length_b 4.15355335 _cell_length_c 4.15355335 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNiSb _chemical_formula_sum 'Ti1 Ni1 Sb1' _cell_volume 50.66923894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 -0.25000000 0.75000000 -0.25000000 1 " Ti2RhW,agm001116151,0.3553588652688559,280.33899155954043,245.65145987307804,0.4931360738049676,"# generated using pymatgen data_Ti2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09263279 _cell_length_b 3.09263279 _cell_length_c 6.25516835 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2RhW _chemical_formula_sum 'Ti2 Rh1 W1' _cell_volume 59.82679181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75003231 1 Ti Ti1 1 0.00000000 0.00000000 0.24996789 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000010 1 " NiHf2Re,agm002715190,0.2798396505189275,189.1163379622951,174.05187671473243,0.0405174619017381,"# generated using pymatgen data_Hf2ReNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52497142 _cell_length_b 4.52497142 _cell_length_c 4.52497142 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ReNi _chemical_formula_sum 'Hf2 Re1 Ni1' _cell_volume 65.51375971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Hf Hf1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 " MoTc2Ir,agm003180934,0.6979381443905851,230.88964573729407,217.6605465852598,7.764262265604358,"# generated using pymatgen data_Tc2MoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73475900 _cell_length_b 4.73475900 _cell_length_c 4.73475900 _cell_angle_alpha 70.05832323 _cell_angle_beta 47.89188419 _cell_angle_gamma 47.89188419 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoIr _chemical_formula_sum 'Tc2 Mo1 Ir1' _cell_volume 57.27260173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 0.49999995 1 Tc Tc1 1 0.50000000 0.24999995 0.74999995 1 Mo Mo2 1 0.50000000 0.74999995 0.24999995 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 " CoZr3,subst218417,1.3949193962416209,133.5342907167564,98.34998956635626,11.712185383571082,"# generated using pymatgen data_Zr3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20220871 _cell_length_b 3.20221026 _cell_length_c 7.28693948 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00099180 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Co _chemical_formula_sum 'Zr3 Co1' _cell_volume 74.72133838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.50000000 0.20909972 1 Zr Zr3 1 0.50000000 0.50000000 0.79090028 1 " Li4GaGe,agm003741458,0.444314422785691,285.6330576382568,204.54997010281485,1.5166113362009006,"# generated using pymatgen data_Li4GaGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37295482 _cell_length_b 4.37295329 _cell_length_c 5.27879492 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4GaGe _chemical_formula_sum 'Li4 Ga1 Ge1' _cell_volume 87.42088509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.24337545 1 Li Li1 1 0.66666672 0.33333345 0.75662488 1 Li Li2 1 0.33333351 0.66666701 0.75662488 1 Li Li3 1 0.66666672 0.33333345 0.24337545 1 Ga Ga4 1 0.00000000 0.00000000 0.50000017 1 Ge Ge5 1 0.00000000 0.00000000 0.00000000 1 " VGaNb6,agm003766936,0.6568980954433609,229.57529728463564,208.0566421787764,6.349223336276513,"# generated using pymatgen data_Nb6VGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11661231 _cell_length_b 5.11661231 _cell_length_c 5.11661231 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6VGa _chemical_formula_sum 'Nb6 V1 Ga1' _cell_volume 133.95148552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24464720 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.75535280 1 Nb Nb2 1 0.00000000 0.75535280 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.24464720 1 Nb Nb4 1 0.75535280 0.50000000 0.00000000 1 Nb Nb5 1 0.00000000 0.24464720 0.50000000 1 V V6 1 0.00000000 0.00000000 0.00000000 1 Ga Ga7 1 0.50000000 0.50000000 0.50000000 1 " Ga2RuPd,agm001205520,0.3028880894750848,202.0684089047582,175.68258865500047,0.0940911659689925,"# generated using pymatgen data_Ga2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22479155 _cell_length_b 4.22479155 _cell_length_c 3.07342178 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2PdRu _chemical_formula_sum 'Ga2 Pd1 Ru1' _cell_volume 54.85708629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.50000000 0.00000000 0.00000000 1 Ga Ga1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.50000000 0.49999986 1 Ru Ru3 1 0.00000000 0.00000000 0.49999986 1 " CrRh,agm002145517,0.5145637608413568,278.3961629142862,260.4616333119087,3.613627809020752,"# generated using pymatgen data_CrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61331095 _cell_length_b 2.61331095 _cell_length_c 3.64073415 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRh _chemical_formula_sum 'Cr1 Rh1' _cell_volume 24.86400844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 " Sc5Zr,agm003202085,0.5220782780904831,214.48883219919227,193.8473324835849,2.843374224166201,"# generated using pymatgen data_ZrSc5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65374887 _cell_length_b 5.65374690 _cell_length_c 5.04939139 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc5 _chemical_formula_sum 'Zr1 Sc5' _cell_volume 139.77918136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 1 Sc Sc1 1 0.67505500 0.00000000 0.00000000 1 Sc Sc2 1 0.32494506 0.32494512 0.00000000 1 Sc Sc3 1 0.00000017 0.67505534 0.00000000 1 Sc Sc4 1 0.66666672 0.33333345 0.49999978 1 Sc Sc5 1 0.33333351 0.66666701 0.49999978 1 " Ni2RuTa,agm003190090,0.2497174763033988,262.80414773498103,238.87579586083447,0.0125062035625194,"# generated using pymatgen data_TaNi2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67329841 _cell_length_b 3.67329841 _cell_length_c 3.77092366 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNi2Ru _chemical_formula_sum 'Ta1 Ni2 Ru1' _cell_volume 50.88152999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Ir2MoNb2Os,subst744519,1.2911427493085663,165.81281638170728,128.03086957642228,13.806572237134215,"# generated using pymatgen data_Nb2MoIr2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82130835 _cell_length_b 4.80927011 _cell_length_c 6.91904218 _cell_angle_alpha 77.41197177 _cell_angle_beta 90.00000155 _cell_angle_gamma 90.00000156 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoIr2Os _chemical_formula_sum 'Nb2 Mo1 Ir2 Os1' _cell_volume 91.62389562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000046 0.24379902 0.32535929 1 Nb Nb1 1 0.00000055 0.75619998 0.67464071 1 Mo Mo2 1 0.99999900 0.00000000 0.00000000 1 Ir Ir3 1 0.49999999 0.73881474 0.33234674 1 Ir Ir4 1 0.50000001 0.26118526 0.66765326 1 Os Os5 1 0.50000000 0.50000000 1.00000000 1 " MoTa7,subst419420,0.752939322620817,180.83823376313376,162.10258676047988,6.942259584690763,"# generated using pymatgen data_Ta7Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99396774 _cell_length_b 7.99396774 _cell_length_c 7.99396774 _cell_angle_alpha 33.47495989 _cell_angle_beta 33.47495989 _cell_angle_gamma 33.47495989 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta7Mo _chemical_formula_sum 'Ta7 Mo1' _cell_volume 138.41289883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.12258210 0.12258110 0.12258110 1 Ta Ta2 1 0.24762636 0.24762636 0.24762636 1 Ta Ta3 1 0.37281295 0.37281295 0.37281295 1 Ta Ta4 1 0.50000000 0.50000000 0.50000000 1 Ta Ta5 1 0.62718705 0.62718705 0.62718705 1 Ta Ta6 1 0.75237364 0.75237364 0.75237364 1 Ta Ta7 1 0.87741890 0.87741790 0.87741790 1 " ScYZr,agm003159960,0.9814900901897724,150.25765512520104,122.59016839098476,8.835208831875187,"# generated using pymatgen data_YZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38627494 _cell_length_b 7.38627494 _cell_length_c 7.38627494 _cell_angle_alpha 36.64977715 _cell_angle_beta 25.69040998 _cell_angle_gamma 25.69040998 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrSc _chemical_formula_sum 'Y1 Zr1 Sc1' _cell_volume 75.62812070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32748372 0.32748372 1 Zr Zr1 1 0.00000000 0.66069915 0.66069915 1 Sc Sc2 1 0.00000000 0.01181701 0.01181701 1 " RhPdPt,agm001260733,0.4142048044750258,206.14999593275687,183.8806419989269,0.9513732138877484,"# generated using pymatgen data_PdPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72952091 _cell_length_b 2.72951996 _cell_length_c 6.66853894 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPtRh _chemical_formula_sum 'Pd1 Pt1 Rh1' _cell_volume 43.02629720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00464284 1 Pt Pt1 1 0.33333351 0.66666701 0.66314020 1 Rh Rh2 1 0.66666672 0.33333345 0.33221700 1 " V2RhN,agm005125372,0.429380081635187,413.5145448008714,320.58642119409416,2.0058316077508493,"# generated using pymatgen data_V2RhN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58934233 _cell_length_b 6.58934357 _cell_length_c 6.58934233 _cell_angle_alpha 24.69511188 _cell_angle_beta 24.69508766 _cell_angle_gamma 24.69511188 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RhN _chemical_formula_sum 'V2 Rh1 N1' _cell_volume 43.91766497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.05824902 0.05824879 0.05824902 1 V V1 1 0.27617261 0.27617149 0.27617261 1 Rh Rh2 1 0.49900109 0.49899907 0.49900109 1 N N3 1 0.66660283 0.66660013 0.66660283 1 " TiNbHfRe,agm001294429,0.8924392763453378,203.4660619958034,176.3509959594078,10.718420766304437,"# generated using pymatgen data_HfTiNbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57489740 _cell_length_b 4.57489740 _cell_length_c 4.57489740 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiNbRe _chemical_formula_sum 'Hf1 Ti1 Nb1 Re1' _cell_volume 67.70629951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.25000000 0.25000000 0.25000000 1 " Mo2N4Nb2,subst35962,0.4227365430660796,521.3597231212966,426.1559803037068,2.4593139578164247,"# generated using pymatgen data_NbMoN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86262471 _cell_length_b 2.86262471 _cell_length_c 11.49882464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoN2 _chemical_formula_sum 'Nb2 Mo2 N4' _cell_volume 81.60427586 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.25000000 1 Mo Mo3 1 0.00000000 0.00000000 0.75000000 1 N N4 1 0.33333300 0.66666700 0.36747910 1 N N5 1 0.66666700 0.33333300 0.63252090 1 N N6 1 0.66666700 0.33333300 0.86747910 1 N N7 1 0.33333300 0.66666700 0.13252090 1 " BeVRh,agm002040724,1.0663442966677237,234.9145817934456,162.13585901650853,13.446182157535969,"# generated using pymatgen data_BeVRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08199573 _cell_length_b 4.08199430 _cell_length_c 4.74765085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVRh _chemical_formula_sum 'Be2 V2 Rh2' _cell_volume 68.51005137 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.21473711 1 Be Be1 1 0.66666672 0.33333345 0.78526264 1 V V2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.00000000 0.00000000 0.49999991 1 Rh Rh4 1 0.33333351 0.66666701 0.71543311 1 Rh Rh5 1 0.66666672 0.33333345 0.28456663 1 " NbMo2Re,agm001216971,0.4369961112057246,260.2296704687216,239.9182819791448,1.635828623440049,"# generated using pymatgen data_NbReMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45212819 _cell_length_b 4.45212819 _cell_length_c 3.14698236 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbReMo2 _chemical_formula_sum 'Nb1 Re1 Mo2' _cell_volume 62.37773926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Re Re1 1 0.50000000 0.50000000 0.50000028 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.00000000 0.00000000 1 " Al2Ti3Hf,agm003431992,0.4767133366883739,252.98593371040695,215.16483886304823,2.193534201284409,"# generated using pymatgen data_HfTi3Al2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57204504 _cell_length_b 4.57204344 _cell_length_c 5.59731700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi3Al2 _chemical_formula_sum 'Hf1 Ti3 Al2' _cell_volume 101.32843453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.50000000 1 Ti Ti2 1 0.66666672 0.33333345 0.74281436 1 Ti Ti3 1 0.33333351 0.66666701 0.25718572 1 Al Al4 1 0.66666672 0.33333345 0.25190868 1 Al Al5 1 0.33333351 0.66666701 0.74809140 1 " MoRu3,agm003164867,0.6481388026511357,243.69506631191652,235.4034379498342,6.908424186625428,"# generated using pymatgen data_MoRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68801838 _cell_length_b 4.68801838 _cell_length_c 4.68801838 _cell_angle_alpha 69.90091061 _cell_angle_beta 47.79212639 _cell_angle_gamma 47.79212639 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu3 _chemical_formula_sum 'Mo1 Ru3' _cell_volume 55.42862477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 0.50000020 1 Ru Ru1 1 0.50000000 0.25000015 0.75000015 1 Ru Ru2 1 0.50000000 0.75000015 0.25000015 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " ZnYRh2,agm003184408,0.1484396759459785,192.6608905326359,166.86700897265345,8.403861401820453e-12,"# generated using pymatgen data_YZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23294889 _cell_length_b 3.23294889 _cell_length_c 6.17873109 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZnRh2 _chemical_formula_sum 'Y1 Zn1 Rh2' _cell_volume 64.57984094 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zn Zn1 1 0.50000000 0.50000000 0.50000005 1 Rh Rh2 1 0.00000000 0.00000000 0.72066315 1 Rh Rh3 1 0.00000000 0.00000000 0.27933700 1 " Ti2ZnZr3,subst2155396,1.0759232208261034,188.31533093949264,160.53751748984027,13.348269565289982,"# generated using pymatgen data_Zr3Ti2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05480461 _cell_length_b 3.05480461 _cell_length_c 12.25780034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ti2Zn _chemical_formula_sum 'Zr3 Ti2 Zn1' _cell_volume 114.38772354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65998656 1 Zr Zr2 1 0.00000000 0.00000000 0.34001344 1 Ti Ti3 1 0.50000000 0.50000000 0.82928757 1 Ti Ti4 1 0.50000000 0.50000000 0.17071243 1 Zn Zn5 1 0.50000000 0.50000000 0.50000000 1 " CTi2In,agm005103698,0.1471320135110848,467.06389342453474,335.5178426147665,6.5586973124849896e-12,"# generated using pymatgen data_Ti2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26992303 _cell_length_b 7.26992378 _cell_length_c 7.26992303 _cell_angle_alpha 24.66281747 _cell_angle_beta 24.66282704 _cell_angle_gamma 24.66281747 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InC _chemical_formula_sum 'Ti2 In1 C1' _cell_volume 58.83287811 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94806839 0.94806454 0.94806839 1 Ti Ti1 1 0.71911262 0.71910970 0.71911262 1 In In2 1 0.50018992 0.50018789 0.50018992 1 C C3 1 0.33263290 0.33263155 0.33263290 1 " Zn2ZrSb,agm003184494,0.3667808864099269,178.54380271628588,149.11180913068318,0.3721084129307718,"# generated using pymatgen data_ZrZn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38554848 _cell_length_b 5.38554848 _cell_length_c 5.38554848 _cell_angle_alpha 62.97374731 _cell_angle_beta 43.34788303 _cell_angle_gamma 43.34788303 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZn2Sb _chemical_formula_sum 'Zr1 Zn2 Sb1' _cell_volume 72.67615661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.49999996 0.49999996 1 Zn Zn2 1 0.50000000 0.25000000 -0.25000000 1 Sb Sb3 1 -0.50000000 0.75000000 0.25000000 1 " MnMoTc2,subst1131348,56.90069710266946,39.1416380667711,2.39932081205446,26.257667744978374,"# generated using pymatgen data_MnTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65724631 _cell_length_b 4.11678692 _cell_length_c 5.10202793 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.87506287 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTc2Mo _chemical_formula_sum 'Mn1 Tc2 Mo1' _cell_volume 54.40947208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.31822121 0.50000000 0.15246476 1 Tc Tc1 1 0.98286322 0.00000000 0.39375674 1 Tc Tc2 1 0.66600217 0.50000000 0.65134738 1 Mo Mo3 1 0.44267340 0.00000000 0.91220012 1 " AlCr4Nb,agm001170619,0.2864343873476626,357.8882898168268,332.7103345641862,0.1004470083187021,"# generated using pymatgen data_NbAlCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78478251 _cell_length_b 4.78478251 _cell_length_c 4.78478251 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlCr4 _chemical_formula_sum 'Nb1 Al1 Cr4' _cell_volume 77.45895059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 -0.87733010 1.62577670 -0.37422330 1 Cr Cr3 1 -0.37422330 1.12266990 -0.37422330 1 Cr Cr4 1 -0.37422330 1.62577670 -0.87733010 1 Cr Cr5 1 -0.37422330 1.62577670 -0.37422330 1 " HNb2RhPd,agm001618437,0.5223288094948475,406.0365977212333,232.05082681248896,3.4264818205299377,"# generated using pymatgen data_Nb2HPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00892164 _cell_length_b 4.00892164 _cell_length_c 4.00005391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2HPdRh _chemical_formula_sum 'Nb2 H1 Pd1 Rh1' _cell_volume 64.28667742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000010 1 Rh Rh4 1 0.50000000 0.50000000 0.50000010 1 " NiZr2Hf,agm001135513,0.6558279605313421,158.97307235586416,126.22927774878345,3.849495093037633,"# generated using pymatgen data_HfZr2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17368898 _cell_length_b 3.17368898 _cell_length_c 7.43104675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Ni _chemical_formula_sum 'Hf1 Zr2 Ni1' _cell_volume 74.84774497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78490511 1 Zr Zr2 1 0.00000000 0.00000000 0.21509502 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " Si4Mo3,agm003258740,0.2228098965554688,366.67122316231,324.81138235465176,0.0023330239255098,"# generated using pymatgen data_Si4Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.70639476 _cell_length_b 9.70639476 _cell_length_c 9.70639476 _cell_angle_alpha 26.71620375 _cell_angle_beta 18.80482099 _cell_angle_gamma 18.80482099 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si4Mo3 _chemical_formula_sum 'Si4 Mo3' _cell_volume 94.98462859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.14140780 0.14140780 1 Si Si1 1 0.00000000 0.85859209 0.85859209 1 Si Si2 1 0.00000000 0.43106983 0.43106983 1 Si Si3 1 0.00000000 0.56893005 0.56893005 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 Mo Mo5 1 0.00000000 0.29383875 0.29383875 1 Mo Mo6 1 0.00000000 0.70616113 0.70616113 1 " HfMnNbTi,subst1674839,1.251991473828042,191.4937639960985,158.88754612103858,16.370078952050836,"# generated using pymatgen data_HfTiMnNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48078005 _cell_length_b 4.48078005 _cell_length_c 4.48078005 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiMnNb _chemical_formula_sum 'Hf1 Ti1 Mn1 Nb1' _cell_volume 63.61300054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mn Mn1 1 0.75000000 0.75000000 0.75000000 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.25000000 0.25000000 0.25000000 1 " ZrHf,agm001417416,0.5978856447615695,166.20285402902823,142.73152827099074,3.323358846615066,"# generated using pymatgen data_HfZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18050266 _cell_length_b 5.04708561 _cell_length_c 5.49768332 _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 'Hf2 Zr2' _cell_volume 88.25029271 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999991 0.33393939 1 Hf Hf1 1 0.00000000 0.74999978 0.66606055 1 Zr Zr2 1 0.50000000 0.24999991 0.83179783 1 Zr Zr3 1 0.50000000 0.74999978 0.16820211 1 " GeNb6Sn,agm003262785,1.271836258735023,193.7641742242344,156.79327127022069,16.522616053928417,"# generated using pymatgen data_Nb6SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18495290 _cell_length_b 5.18495290 _cell_length_c 5.18495290 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SnGe _chemical_formula_sum 'Nb6 Sn1 Ge1' _cell_volume 139.39090803 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74197680 1 Nb Nb1 1 0.50000000 0.25802320 0.00000000 1 Nb Nb2 1 0.74197680 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25802320 1 Nb Nb4 1 0.50000000 0.74197680 0.00000000 1 Nb Nb5 1 0.25802320 0.00000000 0.50000000 1 Sn Sn6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.50000000 0.50000000 0.50000000 1 " Ga2ZrAu,agm001205698,0.4086618193375556,173.8478866458723,140.5466457389017,0.6763680125048852,"# generated using pymatgen data_ZrGa2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16760972 _cell_length_b 4.16760972 _cell_length_c 3.93688251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGa2Au _chemical_formula_sum 'Zr1 Ga2 Au1' _cell_volume 68.37959721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.50000000 0.00000000 1 Ga Ga2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.00000000 0.00000000 0.50000000 1 " H2Ti2Tl,agm002925655,0.3561240623900013,426.07658048563593,244.46855142480484,0.4992384675465682,"# generated using pymatgen data_Ti2TlH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28852214 _cell_length_b 5.28852214 _cell_length_c 5.28852214 _cell_angle_alpha 56.36714346 _cell_angle_beta 39.01924369 _cell_angle_gamma 39.01924369 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TlH2 _chemical_formula_sum 'Ti2 Tl1 H2' _cell_volume 58.16443326 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67321607 0.67321607 1 Ti Ti1 1 0.00000000 0.32678370 0.32678370 1 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999981 0.24999981 1 H H4 1 0.50000000 0.24999981 0.74999981 1 " HOsTc2W,subst650863,0.9782533076672156,282.7931444694611,198.34497282609468,14.305634858749432,"# generated using pymatgen data_Tc2HOsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90906237 _cell_length_b 3.90906237 _cell_length_c 3.89856329 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2HOsW _chemical_formula_sum 'Tc2 H1 Os1 W1' _cell_volume 59.57304347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 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 " HLa,agm001192166,0.2803396000902275,383.5650427069616,184.07682669798467,0.04380335683867,"# generated using pymatgen data_LaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65365631 _cell_length_b 3.65365631 _cell_length_c 3.65365631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaH _chemical_formula_sum 'La1 H1' _cell_volume 34.48800545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 " NiTi3,subst686604,1.0984810800927916,212.4049803668497,185.36421270072427,15.867528882730545,"# generated using pymatgen data_Ti3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32975083 _cell_length_b 4.32975083 _cell_length_c 4.32975083 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ni _chemical_formula_sum 'Ti3 Ni1' _cell_volume 57.39495415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.75000000 0.75000000 0.75000000 1 " B2ScCoNi,agm005020987,0.2519591188880185,537.6632283176504,453.2353511448201,0.0270956408629493,"# generated using pymatgen data_ScCoNiB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87899079 _cell_length_b 4.87899079 _cell_length_c 4.87899079 _cell_angle_alpha 59.38608562 _cell_angle_beta 41.00736720 _cell_angle_gamma 41.00736720 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoNiB2 _chemical_formula_sum 'Sc1 Co1 Ni1 B2' _cell_volume 49.51258213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.74999984 0.24999984 1 Ni Ni2 1 0.50000000 0.24999984 0.74999984 1 B B3 1 0.00000000 0.61275507 0.61275507 1 B B4 1 0.00000000 0.38724473 0.38724473 1 " P4Pd2Ba,agm002178149,0.3992147405490426,297.12949833640624,183.3773361943196,0.7747012524783957,"# generated using pymatgen data_Ba(P2Pd)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64032364 _cell_length_b 5.64032364 _cell_length_c 5.64032364 _cell_angle_alpha 117.09778925 _cell_angle_beta 74.20211541 _cell_angle_gamma 74.20211541 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(P2Pd)2 _chemical_formula_sum 'Ba1 P4 Pd2' _cell_volume 136.27216856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.22763610 0.50000012 0.27236402 1 P P2 1 -0.22763610 0.50000000 -0.27236390 1 P P3 1 -0.22763610 0.72763622 0.50000012 1 P P4 1 0.22763610 0.27236390 -0.50000000 1 Pd Pd5 1 -0.50000000 0.75000012 0.25000012 1 Pd Pd6 1 0.50000000 0.25000012 -0.24999988 1 " Nb2Re,agm002347762,0.1962412855020347,273.0927691475396,249.59472481849312,7.829299315390567e-05,"# generated using pymatgen data_Nb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35062801 _cell_length_b 5.35062801 _cell_length_c 5.35062801 _cell_angle_alpha 49.83467313 _cell_angle_beta 34.66439210 _cell_angle_gamma 34.66439210 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Re _chemical_formula_sum 'Nb2 Re1' _cell_volume 49.31915834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66181099 0.66181099 1 Nb Nb1 1 0.00000000 0.33818891 0.33818891 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " Zr,subst53961,1.2641649972407714,155.3023724094438,135.0786722824489,14.027594576777652,"# generated using pymatgen data_Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15979687 _cell_length_b 3.15979687 _cell_length_c 3.15979687 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr _chemical_formula_sum Zr1 _cell_volume 22.30809561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " LiAl2Pt,agm002690579,0.2669920531479419,376.0357975985481,273.9631543205755,0.0361769687619922,"# generated using pymatgen data_LiAl2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26776690 _cell_length_b 4.26776690 _cell_length_c 4.26776690 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Pt _chemical_formula_sum 'Li1 Al2 Pt1' _cell_volume 54.96510643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.75000000 0.75000000 0.75000000 1 Al Al2 1 0.25000000 0.25000000 0.25000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " Ti,agm002028410,1.1819802307504483,221.57195962622552,197.0998134280709,18.68534601322417,"# generated using pymatgen data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86844187 _cell_length_b 2.86844187 _cell_length_c 2.86844187 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti1 _cell_volume 16.68872517 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " Cr6Ir2,subst518184,1.353720344613313,225.82980358122435,184.3208922627888,20.98298261499768,"# generated using pymatgen data_Cr3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59437574 _cell_length_b 4.59437574 _cell_length_c 4.59437574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Ir _chemical_formula_sum 'Cr6 Ir2' _cell_volume 96.97940801 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.50000000 1 Cr Cr1 1 0.00000000 0.75000000 0.50000000 1 Cr Cr2 1 0.25000000 0.50000000 0.00000000 1 Cr Cr3 1 0.50000000 0.00000000 0.25000000 1 Cr Cr4 1 0.50000000 0.00000000 0.75000000 1 Cr Cr5 1 0.75000000 0.50000000 0.00000000 1 Ir Ir6 1 0.00000000 0.00000000 0.00000000 1 Ir Ir7 1 0.50000000 0.50000000 0.50000000 1 " H3SrRh,agm002486654,0.4575920318638302,1096.1810637460144,869.8048571390464,7.399361134401202,"# generated using pymatgen data_SrH3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73885129 _cell_length_b 3.73885129 _cell_length_c 3.73885129 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrH3Rh _chemical_formula_sum 'Sr1 H3 Rh1' _cell_volume 52.26543587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 " LiMg,agm003293523,0.3056567407949691,298.3862026718973,245.12221744993815,0.1432772014791838,"# generated using pymatgen data_LiMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41211665 _cell_length_b 3.41211665 _cell_length_c 3.41211665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg _chemical_formula_sum 'Li1 Mg1' _cell_volume 39.72570461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 " NbTa2W,agm002225808,0.6283217905926527,203.2061798546864,173.12859654417358,4.674892884713065,"# generated using pymatgen data_Ta2NbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58121888 _cell_length_b 4.58121888 _cell_length_c 4.58121888 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbW _chemical_formula_sum 'Ta2 Nb1 W1' _cell_volume 67.98735207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " OScY2In,agm001614657,0.4057814495408086,277.7799929530186,203.5308054009199,0.9424552911328868,"# generated using pymatgen data_Y2ScInO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73957778 _cell_length_b 4.73957778 _cell_length_c 4.39657454 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScInO _chemical_formula_sum 'Y2 Sc1 In1 O1' _cell_volume 98.76288111 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 In In3 1 0.50000000 0.50000000 0.50000011 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Cr3Ir2Os,subst748407,0.7315071049460752,268.2023666500445,234.77186019695424,9.414138660668058,"# generated using pymatgen data_Cr3Ir2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66000416 _cell_length_b 4.53842811 _cell_length_c 6.49794848 _cell_angle_alpha 76.37859315 _cell_angle_beta 89.99999897 _cell_angle_gamma 89.99999864 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Ir2Os _chemical_formula_sum 'Cr3 Ir2 Os1' _cell_volume 76.23836815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000181 0.22178799 0.33148737 1 Cr Cr1 1 0.00000100 0.99999900 1.00000000 1 Cr Cr2 1 0.99999781 0.77821301 0.66851363 1 Ir Ir3 1 0.50000159 0.73843665 0.33676773 1 Ir Ir4 1 0.50000141 0.26156535 0.66323127 1 Os Os5 1 0.50000100 0.49999800 0.00000100 1 " AlTi2W,agm002135613,0.3392324729309361,275.98665697482625,226.00259849839077,0.3221850989825924,"# generated using pymatgen data_Ti2AlW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45152980 _cell_length_b 4.45152980 _cell_length_c 4.45152980 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlW _chemical_formula_sum 'Ti2 Al1 W1' _cell_volume 62.37532996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " PSZr,agm001034427,0.5357637884458522,314.1175100539523,262.7756946312465,4.245555057169901,"# generated using pymatgen data_ZrPS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55453834 _cell_length_b 3.55453834 _cell_length_c 7.79285967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPS _chemical_formula_sum 'Zr2 P2 S2' _cell_volume 98.46077788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74200219 1 Zr Zr1 1 0.50000000 0.00000000 0.25799767 1 P P2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 0.50000000 0.50000000 0.00000000 1 S S4 1 0.00000000 0.50000000 0.37737197 1 S S5 1 0.50000000 0.00000000 0.62262790 1 " Cu6GaIn,agm003771889,0.2814129564097553,193.68309451469813,162.5864075953554,0.0403648532902433,"# generated using pymatgen data_InGaCu6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34859302 _cell_length_b 5.34859115 _cell_length_c 4.08682783 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaCu6 _chemical_formula_sum 'In1 Ga1 Cu6' _cell_volume 101.25019708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000039 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.97993015 0.48996530 0.00000000 1 Cu Cu3 1 0.51003499 0.02006997 0.00000000 1 Cu Cu4 1 0.51003515 0.48996530 0.00000000 1 Cu Cu5 1 0.33540818 0.16770417 0.50000039 1 Cu Cu6 1 0.83229612 0.66459225 0.50000039 1 Cu Cu7 1 0.83229598 0.16770417 0.50000039 1 " NY2Pb,agm003615768,0.2619906801560736,294.745312330573,186.79387382286532,0.0192825750078958,"# generated using pymatgen data_Y2PbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99461901 _cell_length_b 7.99462085 _cell_length_c 7.99461901 _cell_angle_alpha 25.38699060 _cell_angle_beta 25.38695208 _cell_angle_gamma 25.38699060 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2PbN _chemical_formula_sum 'Y2 Pb1 N1' _cell_volume 82.66735541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27772142 0.27772033 0.27772142 1 Y Y1 1 0.72228034 0.72227750 0.72228034 1 Pb Pb2 1 0.50000090 0.49999893 0.50000090 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " MgScAu2,agm002697398,0.4065108406131574,160.66576929076902,102.9885980365398,0.48200614434477,"# generated using pymatgen data_MgScAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66863668 _cell_length_b 4.66863668 _cell_length_c 4.66863668 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScAu2 _chemical_formula_sum 'Mg1 Sc1 Au2' _cell_volume 71.95404852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 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 " HTiZr2Au,agm001611305,0.740671703920136,258.10092366649707,156.40930681630755,6.508776001792145,"# generated using pymatgen data_Zr2TiHAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32731752 _cell_length_b 4.32731752 _cell_length_c 4.12720072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiHAu _chemical_formula_sum 'Zr2 Ti1 H1 Au1' _cell_volume 77.28462710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 0.50000000 0.50000000 0.50000000 1 " NZr2Hg,agm005126953,0.3281532783161724,349.2900807987741,220.9392550571881,0.2420413872730095,"# generated using pymatgen data_Zr2HgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42769418 _cell_length_b 7.42769307 _cell_length_c 7.42769418 _cell_angle_alpha 25.58994503 _cell_angle_beta 25.58995164 _cell_angle_gamma 25.58994503 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2HgN _chemical_formula_sum 'Zr2 Hg1 N1' _cell_volume 67.30834916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94455248 0.94455617 0.94455248 1 Zr Zr1 1 0.72285574 0.72285857 0.72285574 1 Hg Hg2 1 0.50051827 0.50052023 0.50051827 1 N N3 1 0.33207042 0.33207172 0.33207042 1 " S2CoAg,agm003637865,0.2920375931475723,272.2375923713882,83.791054114551,0.031141805943047,"# generated using pymatgen data_CoAgS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30623781 _cell_length_b 3.30623666 _cell_length_c 13.94694432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAgS2 _chemical_formula_sum 'Co2 Ag2 S4' _cell_volume 132.03153534 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.50000002 1 Ag Ag2 1 0.66666672 0.33333345 0.75000004 1 Ag Ag3 1 0.33333351 0.66666701 0.25000001 1 S S4 1 0.66666672 0.33333345 0.58034977 1 S S5 1 0.66666672 0.33333345 0.91965030 1 S S6 1 0.33333351 0.66666701 0.08034975 1 S S7 1 0.33333351 0.66666701 0.41965028 1 " AlMnHf2,agm001153445,0.2680530128858218,233.82337972212144,182.83672029789253,0.0253842907886764,"# generated using pymatgen data_Hf2MnAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18920181 _cell_length_b 3.18920181 _cell_length_c 6.57537191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MnAl _chemical_formula_sum 'Hf2 Mn1 Al1' _cell_volume 66.87816134 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77298474 1 Hf Hf1 1 0.00000000 0.00000000 0.22701516 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.49999995 1 " Ti2NiOs,agm002190628,0.4817663050497534,232.5685426778721,193.31748391038604,2.0621920847274184,"# generated using pymatgen data_Ti2NiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27575649 _cell_length_b 4.27575649 _cell_length_c 4.27575649 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NiOs _chemical_formula_sum 'Ti2 Ni1 Os1' _cell_volume 55.27438164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " TcOs,agm003188886,0.5827316983397438,258.64310622420265,245.65457281642648,5.2623915694889325,"# generated using pymatgen data_TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72287286 _cell_length_b 2.72287191 _cell_length_c 8.68431708 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcOs _chemical_formula_sum 'Tc2 Os2' _cell_volume 55.75975118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37314814 1 Tc Tc1 1 0.66666672 0.33333345 0.62685177 1 Os Os2 1 0.33333351 0.66666701 0.87560873 1 Os Os3 1 0.66666672 0.33333345 0.12439118 1 " LiS2Ti,agm003186850,0.641467301603433,236.13599809292157,172.19384101161305,4.94744969092351,"# generated using pymatgen data_LiTiS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38288490 _cell_length_b 3.38288372 _cell_length_c 6.15435733 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiS2 _chemical_formula_sum 'Li1 Ti1 S2' _cell_volume 60.99406526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.66666672 0.33333345 0.76180997 1 S S3 1 0.33333351 0.66666701 0.23818992 1 " TiCr2Re,agm002745375,0.2130769925386016,354.4614566867523,313.7638725316786,0.0008580406038904,"# generated using pymatgen data_TiCr2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18388552 _cell_length_b 4.18388552 _cell_length_c 4.18388552 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCr2Re _chemical_formula_sum 'Ti1 Cr2 Re1' _cell_volume 51.78743241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Cr Cr2 1 -0.75000000 2.25000000 -0.75000000 1 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " Mg3Al,agm003185114,0.3481958624031696,270.2860365151942,240.8287833480976,0.4174508818743553,"# generated using pymatgen data_Mg3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35699801 _cell_length_b 4.35699801 _cell_length_c 4.35699801 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Al _chemical_formula_sum 'Mg3 Al1' _cell_volume 82.71077384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.00000000 1 Mg Mg1 1 0.50000000 0.00000000 0.50000000 1 Mg Mg2 1 0.00000000 0.50000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Ti3In,agm002190758,0.3793282277033734,263.9324642755928,232.3467065579927,0.7204685432287249,"# generated using pymatgen data_Ti3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17506800 _cell_length_b 5.17506800 _cell_length_c 5.17506800 _cell_angle_alpha 66.65549310 _cell_angle_beta 45.72288150 _cell_angle_gamma 45.72288150 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3In _chemical_formula_sum 'Ti3 In1' _cell_volume 69.91444990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Ti Ti1 1 0.50000000 0.25000005 -0.24999995 1 Ti Ti2 1 0.00000000 0.50000009 0.50000009 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " Ti2Zr,agm001850187,1.375242498843199,180.0569139452607,139.84248923372107,16.301305624923376,"# generated using pymatgen data_ZrTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62815499 _cell_length_b 6.62815499 _cell_length_c 6.62815499 _cell_angle_alpha 37.01763626 _cell_angle_beta 25.94360193 _cell_angle_gamma 25.94360193 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2 _chemical_formula_sum 'Zr1 Ti2' _cell_volume 55.65375758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.67560984 0.67560984 1 Ti Ti2 1 0.00000000 0.32439002 0.32439002 1 " Li5Ca,agm003299056,0.2810585496112611,271.2171114816471,224.6566222990864,0.0549878322442436,"# generated using pymatgen data_Li5Ca _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88552229 _cell_length_b 5.88552229 _cell_length_c 5.88552229 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Ca _chemical_formula_sum 'Li5 Ca1' _cell_volume 144.15842509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87266240 1.62422080 -0.37577920 1 Li Li2 1 -0.37577920 1.62422080 -0.87266240 1 Li Li3 1 -0.37577920 1.12733760 -0.37577920 1 Li Li4 1 -0.37577920 1.62422080 -0.37577920 1 Ca Ca5 1 0.00000000 0.00000000 0.00000000 1 " Ni2CuRe,agm001129717,0.2243189717077252,249.8440675408773,226.14704892204423,0.0018597680590221,"# generated using pymatgen data_CuReNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.59187875 _cell_length_b 2.59187875 _cell_length_c 6.96899692 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuReNi2 _chemical_formula_sum 'Cu1 Re1 Ni2' _cell_volume 46.81657439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.49999996 1 Ni Ni2 1 0.00000000 0.00000000 0.75769505 1 Ni Ni3 1 0.00000000 0.00000000 0.24230484 1 " AlZr3,agm003184779,0.6260870037251148,196.5868654330866,173.5363966911767,4.633407539340839,"# generated using pymatgen data_Zr3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42474270 _cell_length_b 5.42474270 _cell_length_c 5.42474270 _cell_angle_alpha 67.47795161 _cell_angle_beta 46.24949170 _cell_angle_gamma 46.24949170 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Al _chemical_formula_sum 'Zr3 Al1' _cell_volume 81.90254545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000009 0.25000009 1 Zr Zr1 1 0.00000000 0.50000019 0.50000019 1 Zr Zr2 1 0.50000000 0.25000009 -0.24999991 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Ta3Re,agm003165641,0.4178613128483796,203.72433031974165,181.82727386764716,0.9860837577266562,"# generated using pymatgen data_Ta3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54080665 _cell_length_b 4.54080665 _cell_length_c 3.22256507 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Re _chemical_formula_sum 'Ta3 Re1' _cell_volume 66.44582774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Ta Ta1 1 0.50000000 0.00000000 0.49999986 1 Ta Ta2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " Si4Cr3,agm003257895,0.1828409701032396,428.8403732342584,387.4638881456816,1.0951593247238598e-05,"# generated using pymatgen data_Cr3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.16165645 _cell_length_b 9.16165645 _cell_length_c 9.16165645 _cell_angle_alpha 26.88742473 _cell_angle_beta 18.92421013 _cell_angle_gamma 18.92421013 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Si4 _chemical_formula_sum 'Cr3 Si4' _cell_volume 80.85264781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.29099079 0.29099079 1 Cr Cr2 1 0.00000000 0.70900914 0.70900914 1 Si Si3 1 0.00000000 0.14539985 0.14539985 1 Si Si4 1 0.00000000 0.85460008 0.85460008 1 Si Si5 1 0.00000000 0.43108651 0.43108651 1 Si Si6 1 0.00000000 0.56891342 0.56891342 1 " OTiZr2Cd,agm001612421,0.5605632767559383,267.42171573971666,182.6137489873374,3.465080726671908,"# generated using pymatgen data_Zr2TiCdO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52853345 _cell_length_b 4.52853345 _cell_length_c 3.99951923 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiCdO _chemical_formula_sum 'Zr2 Ti1 Cd1 O1' _cell_volume 82.02060115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.00000000 0.00000000 0.50000023 1 Cd Cd3 1 0.50000000 0.50000000 0.50000023 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " LiSiRuPd,agm001304792,0.1509800074792267,352.77911134469264,281.0780988353477,7.591917377501181e-11,"# generated using pymatgen data_LiSiPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08333832 _cell_length_b 4.08333832 _cell_length_c 4.08333832 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiPdRu _chemical_formula_sum 'Li1 Si1 Pd1 Ru1' _cell_volume 48.14277231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " V2GaTa,agm001136577,0.3463527472665066,272.53013944511366,239.2704652509012,0.3988831356635722,"# generated using pymatgen data_TaV2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18568754 _cell_length_b 3.18568754 _cell_length_c 5.70724206 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV2Ga _chemical_formula_sum 'Ta1 V2 Ga1' _cell_volume 57.92054590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 V V1 1 0.00000000 0.00000000 0.75831805 1 V V2 1 0.00000000 0.00000000 0.24168184 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " Al2ZnAg,agm003190916,0.3047359831200195,286.67269660333426,206.5523300629606,0.1173849260914029,"# generated using pymatgen data_Al2ZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76326346 _cell_length_b 8.76326293 _cell_length_c 8.76326346 _cell_angle_alpha 19.09325539 _cell_angle_beta 19.09323602 _cell_angle_gamma 19.09325539 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2ZnAg _chemical_formula_sum 'Al2 Zn1 Ag1' _cell_volume 62.93703869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00023447 0.00023447 0.00023447 1 Al Al1 1 0.75154394 0.75154787 0.75154394 1 Zn Zn2 1 0.49878126 0.49878386 0.49878126 1 Ag Ag3 1 0.24942583 0.24942713 0.24942583 1 " HYLa3,agm002491718,0.8760667825072745,166.59409128092108,109.52793412681524,6.490686668753323,"# generated using pymatgen data_La3YH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14974939 _cell_length_b 5.14974939 _cell_length_c 5.14974939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3YH _chemical_formula_sum 'La3 Y1 H1' _cell_volume 136.57093537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ScTi2W,agm001116062,1.2452375404913705,187.7899578735368,124.9944745218804,12.964875658510149,"# generated using pymatgen data_ScTi2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24424523 _cell_length_b 3.24424523 _cell_length_c 6.78245153 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTi2W _chemical_formula_sum 'Sc1 Ti2 W1' _cell_volume 71.38616455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ti Ti1 1 0.00000000 0.00000000 0.79503623 1 Ti Ti2 1 0.00000000 0.00000000 0.20496401 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Ti2NbPd,agm001116328,0.496449993516538,241.9470024309418,205.546395184675,2.4817081621205297,"# generated using pymatgen data_Ti2NbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16454321 _cell_length_b 3.16454321 _cell_length_c 6.36795333 _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 63.77080974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75021682 1 Ti Ti1 1 0.00000000 0.00000000 0.24978308 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999995 1 " LiScZrTc,agm001378962,0.3726908259442833,246.81898382116444,189.23495577773147,0.5249033331300328,"# generated using pymatgen data_LiZrScTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60042167 _cell_length_b 4.60042167 _cell_length_c 4.60042167 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrScTc _chemical_formula_sum 'Li1 Zr1 Sc1 Tc1' _cell_volume 68.84587479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " ScW2,agm002184923,0.3811287749699288,209.46719147341855,185.3913148319408,0.5921087939747353,"# generated using pymatgen data_ScW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34664306 _cell_length_b 5.34664306 _cell_length_c 5.34664306 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScW2 _chemical_formula_sum 'Sc2 W4' _cell_volume 108.07582925 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 W W2 1 -0.62500000 1.37500000 -0.62500000 1 W W3 1 -0.62500000 1.87500000 -0.62500000 1 W W4 1 -0.62500000 1.37500000 -0.12500000 1 W W5 1 -0.12500000 1.37500000 -0.62500000 1 " Rh6PdRe,agm003774974,0.4066037453963685,250.08043887160312,234.74427820339648,1.096514097652822,"# generated using pymatgen data_RePdRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80881328 _cell_length_b 3.80881328 _cell_length_c 7.57859385 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePdRh6 _chemical_formula_sum 'Re1 Pd1 Rh6' _cell_volume 109.94310527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.25783429 1 Rh Rh5 1 0.50000000 0.00000000 0.74216576 1 Rh Rh6 1 0.00000000 0.50000000 0.25783429 1 Rh Rh7 1 0.00000000 0.50000000 0.74216576 1 " Ti3Tc2Ta,agm003435892,0.7245940284874293,234.6653927501245,179.82511344452493,7.079057593712984,"# generated using pymatgen data_TaTi3Tc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07734697 _cell_length_b 3.07734697 _cell_length_c 9.68785448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi3Tc2 _chemical_formula_sum 'Ta1 Ti3 Tc2' _cell_volume 91.74460583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.69063107 1 Ti Ti3 1 0.00000000 0.00000000 0.30936883 1 Tc Tc4 1 0.50000000 0.50000000 0.83885933 1 Tc Tc5 1 0.50000000 0.50000000 0.16114054 1 " Sc2ZnZr,agm003193007,0.615543498880434,192.0340315914681,163.00286059763707,4.145505652817651,"# generated using pymatgen data_ZrSc2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20126705 _cell_length_b 3.20126705 _cell_length_c 7.94554161 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Zn _chemical_formula_sum 'Zr1 Sc2 Zn1' _cell_volume 81.42679004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Sc Sc1 1 0.00000000 0.00000000 0.77791474 1 Sc Sc2 1 0.00000000 0.00000000 0.22208522 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " Ti3Nb3Sn2,agm003264056,1.4968988026962715,179.7911137504514,132.20718685674646,17.09919305046798,"# generated using pymatgen data_Ti3Nb3Sn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22027885 _cell_length_b 5.22027912 _cell_length_c 5.22027885 _cell_angle_alpha 90.24974977 _cell_angle_beta 90.24974400 _cell_angle_gamma 90.24974977 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Nb3Sn2 _chemical_formula_sum 'Ti3 Nb3 Sn2' _cell_volume 142.25538506 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000218 0.26116176 0.73884075 1 Ti Ti1 1 0.26116179 0.73884072 0.00000219 1 Ti Ti2 1 0.73884073 0.00000222 0.26116175 1 Nb Nb3 1 0.25545525 0.74454077 0.49999893 1 Nb Nb4 1 0.74454080 0.49999889 0.25545527 1 Nb Nb5 1 0.49999891 0.25545529 0.74454075 1 Sn Sn6 1 0.24316178 0.24316178 0.24316178 1 Sn Sn7 1 0.75683758 0.75683758 0.75683758 1 " TiTc2Ta,agm001116225,0.295293433953157,291.4415164741657,268.2560037172069,0.1116244300021606,"# generated using pymatgen data_TaTiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11549166 _cell_length_b 3.11549166 _cell_length_c 6.21685767 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiTc2 _chemical_formula_sum 'Ta1 Ti1 Tc2' _cell_volume 60.34261258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Tc Tc2 1 0.00000000 0.00000000 0.74699293 1 Tc Tc3 1 0.00000000 0.00000000 0.25300697 1 " NbW3,agm002166982,0.2057924944249408,251.91665395066704,230.30565414429847,0.0002700519959699,"# generated using pymatgen data_NbW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49705312 _cell_length_b 4.49705312 _cell_length_c 4.49705312 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbW3 _chemical_formula_sum 'Nb1 W3' _cell_volume 64.30859986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 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 " Al3Pd2Ag,agm003437538,0.3819531466558788,219.9296497855705,155.08308266872024,0.5028839836584738,"# generated using pymatgen data_Al3AgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03341362 _cell_length_b 3.03341362 _cell_length_c 9.55797389 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3AgPd2 _chemical_formula_sum 'Al3 Ag1 Pd2' _cell_volume 87.94863547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68228362 1 Al Al2 1 0.00000000 0.00000000 0.31771651 1 Ag Ag3 1 0.50000000 0.50000000 0.50000006 1 Pd Pd4 1 0.50000000 0.50000000 0.83710178 1 Pd Pd5 1 0.50000000 0.50000000 0.16289834 1 " B2Co2Hf,agm002199390,0.2369866061358259,485.05994105649,358.8107555822795,0.0081339155416434,"# generated using pymatgen data_Hf(CoB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87614246 _cell_length_b 4.87614246 _cell_length_c 4.87614246 _cell_angle_alpha 59.43989174 _cell_angle_beta 41.04265072 _cell_angle_gamma 41.04265072 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(CoB)2 _chemical_formula_sum 'Hf1 Co2 B2' _cell_volume 49.49407687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.50000000 0.75000004 0.25000004 1 Co Co2 1 0.50000000 0.25000004 -0.24999996 1 B B3 1 0.00000000 0.61501920 0.61501920 1 B B4 1 0.00000000 0.38498096 0.38498096 1 " Mo6Tc2Zr4,subst176495,0.4622549979875548,236.23061068022807,212.0092187649212,1.8854832558261607,"# generated using pymatgen data_Zr2TcMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30178617 _cell_length_b 5.30178617 _cell_length_c 8.65905132 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcMo3 _chemical_formula_sum 'Zr4 Tc2 Mo6' _cell_volume 210.78774684 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44195973 1 Zr Zr1 1 0.66666700 0.33333300 0.94195973 1 Zr Zr2 1 0.66666700 0.33333300 0.55804027 1 Zr Zr3 1 0.33333300 0.66666700 0.05804027 1 Tc Tc4 1 0.00000000 1.00000000 0.50000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 Mo Mo6 1 0.66166999 0.83083500 0.75000000 1 Mo Mo7 1 0.33832901 0.16916500 0.25000000 1 Mo Mo8 1 0.83083500 0.16916500 0.25000000 1 Mo Mo9 1 0.16916500 0.33832901 0.75000000 1 Mo Mo10 1 0.16916500 0.83083500 0.75000000 1 Mo Mo11 1 0.83083500 0.66167099 0.25000000 1 " Ti2NiRe,agm001115647,0.4073672495203526,240.15004521622765,193.5514670710184,0.9152561038675108,"# generated using pymatgen data_Ti2ReNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08348808 _cell_length_b 3.08348808 _cell_length_c 5.87204052 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReNi _chemical_formula_sum 'Ti2 Re1 Ni1' _cell_volume 55.83076648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75186767 1 Ti Ti1 1 0.00000000 0.00000000 0.24813243 1 Re Re2 1 0.50000000 0.50000000 0.50000005 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " TcRe3,agm003190851,0.7645021433478304,209.0803355190326,189.55358456840628,8.396441044978355,"# generated using pymatgen data_Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20738621 _cell_length_b 5.20738621 _cell_length_c 5.20738621 _cell_angle_alpha 54.31811102 _cell_angle_beta 63.59666795 _cell_angle_gamma 30.52554591 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Tc _chemical_formula_sum 'Re3 Tc1' _cell_volume 57.68439960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74960218 0.99937225 0.75022993 1 Re Re1 1 0.50000006 0.66916130 0.83083876 1 Re Re2 1 0.25039792 0.99937225 0.25102567 1 Tc Tc3 1 0.00000003 0.66542786 0.33457218 1 " Al2FeAg,agm003190902,0.1664416173226202,333.609753592702,266.20600275889217,9.128760991515438e-08,"# generated using pymatgen data_Al2FeAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87304012 _cell_length_b 2.87304012 _cell_length_c 6.59553478 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2FeAg _chemical_formula_sum 'Al2 Fe1 Ag1' _cell_volume 54.44191538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79484611 1 Al Al1 1 0.00000000 0.00000000 0.20515406 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000004 1 " H2PdPt,agm002838184,0.4076535185350459,672.7307105821837,153.83747673525517,0.7305979496318452,"# generated using pymatgen data_H2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01658272 _cell_length_b 5.01658272 _cell_length_c 5.01658272 _cell_angle_alpha 75.00945987 _cell_angle_beta 50.99930773 _cell_angle_gamma 50.99930773 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2PdPt _chemical_formula_sum 'H4 Pd2 Pt2' _cell_volume 74.24731718 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49200810 0.63299185 0.62499995 1 H H1 1 0.50799190 0.11700810 0.12500000 1 H H2 1 0.00799190 0.87499995 0.36700805 1 H H3 1 0.99200810 0.37499995 0.88299185 1 Pd Pd4 1 0.50000000 0.24999995 0.74999995 1 Pd Pd5 1 0.00000000 0.49999995 0.49999995 1 Pt Pt6 1 0.50000000 0.74999995 0.24999995 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " Zr3Tc,agm003190891,0.6791366451288698,197.5813007698081,178.29781102796085,5.943750152980859,"# generated using pymatgen data_Zr3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70673034 _cell_length_b 5.70673034 _cell_length_c 5.70673034 _cell_angle_alpha 50.67110566 _cell_angle_beta 62.30179232 _cell_angle_gamma 33.79393940 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Tc _chemical_formula_sum 'Zr3 Tc1' _cell_volume 79.12840027 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71896438 0.50000027 0.21896411 1 Zr Zr1 1 0.50000003 1.00000027 0.49999976 1 Zr Zr2 1 0.28103569 0.50000000 0.78103569 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " Co2GaHf,agm002262919,0.2231021869618984,228.8089109387419,180.60003484869983,0.0013325289324864,"# generated using pymatgen data_HfGaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26031480 _cell_length_b 4.26031480 _cell_length_c 4.26031480 _cell_angle_alpha 85.61091335 _cell_angle_beta 57.43442230 _cell_angle_gamma 57.43442230 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGaCo2 _chemical_formula_sum 'Hf1 Ga1 Co2' _cell_volume 52.38973159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.49999987 0.49999987 1 Co Co2 1 -0.50000000 0.74999993 0.24999993 1 Co Co3 1 0.50000000 0.24999993 -0.25000007 1 " GeRuTa,agm001258235,0.7455992171080439,186.137049100745,156.8421404289672,6.584278758191583,"# generated using pymatgen data_TaGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25093925 _cell_length_b 4.25093777 _cell_length_c 2.89019659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGeRu _chemical_formula_sum 'Ta1 Ge1 Ru1' _cell_volume 45.23010667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.49999971 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.33333351 0.66666701 0.00000000 1 " TcRhHf2,agm001227653,0.1663467789596081,223.90436348584936,207.2870399992084,6.878591034069736e-08,"# generated using pymatgen data_Hf2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53101052 _cell_length_b 4.53101052 _cell_length_c 3.27129898 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcRh _chemical_formula_sum 'Hf2 Tc1 Rh1' _cell_volume 67.15995243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.50000000 0.50000000 0.49999972 1 Rh Rh3 1 0.00000000 0.00000000 0.49999972 1 " Sc2YZr,agm003184590,0.5569063193217622,188.4039928365764,170.93581902698702,3.157548211870417,"# generated using pymatgen data_YZrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63668368 _cell_length_b 5.63668368 _cell_length_c 5.63668368 _cell_angle_alpha 70.85060027 _cell_angle_beta 48.39310100 _cell_angle_gamma 48.39310100 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrSc2 _chemical_formula_sum 'Y1 Zr1 Sc2' _cell_volume 98.06377652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 0.49999995 1 Zr Zr1 1 0.50000000 0.24999995 0.74999995 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.50000000 0.74999995 0.24999995 1 " Ni6GaSb,agm003771963,0.1676294022076057,244.0691005458665,220.32700331819817,1.1260006248776869e-07,"# generated using pymatgen data_GaNi6Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12974226 _cell_length_b 5.12974046 _cell_length_c 4.11502794 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNi6Sb _chemical_formula_sum 'Ga1 Ni6 Sb1' _cell_volume 93.77656195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.49365065 0.50634970 0.00000000 1 Ni Ni2 1 0.49365082 0.98730164 0.00000000 1 Ni Ni3 1 0.01269905 0.50634970 0.00000000 1 Ni Ni4 1 0.16790378 0.83209676 0.50000012 1 Ni Ni5 1 0.16790370 0.33580740 0.50000012 1 Ni Ni6 1 0.66419298 0.83209676 0.50000012 1 Sb Sb7 1 0.66666672 0.33333345 0.50000012 1 " NbTa3,agm001828806,1.0836715798155836,170.28790119946416,147.77920398273437,12.403646965736808,"# generated using pymatgen data_Ta3Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63330683 _cell_length_b 4.63330683 _cell_length_c 3.28156273 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Nb _chemical_formula_sum 'Ta3 Nb1' _cell_volume 70.44705343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.50000028 1 Ta Ta2 1 0.00000000 0.50000000 0.50000028 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 " CSc2MnAu,agm001611075,0.3897553762260315,331.7686171843365,183.0242483296903,0.6718294933536068,"# generated using pymatgen data_Sc2MnAuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50746955 _cell_length_b 4.50746955 _cell_length_c 3.66268862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2MnAuC _chemical_formula_sum 'Sc2 Mn1 Au1 C1' _cell_volume 74.41587652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.00000000 0.00000000 0.50000025 1 Au Au3 1 0.50000000 0.50000000 0.50000025 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " OY3In,agm002300456,0.3279818669854736,292.13967918360294,219.3214592129664,0.2391058710581596,"# generated using pymatgen data_Y3InO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71959446 _cell_length_b 4.71959446 _cell_length_c 4.71959446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3InO _chemical_formula_sum 'Y3 In1 O1' _cell_volume 105.12694628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Y Y1 1 0.00000000 0.50000000 0.50000000 1 Y Y2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " Hf4Sc2Zr2,subst2198106,0.9379752627050876,163.27618521046736,145.12586693666805,9.631458412359327,"# generated using pymatgen data_Hf2ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46445559 _cell_length_b 4.44604515 _cell_length_c 9.96322090 _cell_angle_alpha 90.00000000 _cell_angle_beta 116.60864089 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrSc _chemical_formula_sum 'Hf4 Zr2 Sc2' _cell_volume 176.81608439 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62129687 0.25000000 0.12135455 1 Hf Hf1 1 0.37870313 0.75000000 0.87864545 1 Hf Hf2 1 0.12154410 0.75000000 0.12155410 1 Hf Hf3 1 0.87845590 0.25000000 0.87844590 1 Zr Zr4 1 0.36775393 0.25000000 0.36778279 1 Zr Zr5 1 0.63224607 0.75000000 0.63221721 1 Sc Sc6 1 0.87147424 0.75000000 0.37153776 1 Sc Sc7 1 0.12852577 0.25000000 0.62846224 1 " Ni2ZnMo,agm001134929,0.2710825964957639,279.4767610157781,260.89373625791626,0.0416329712899977,"# generated using pymatgen data_ZnNi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61877259 _cell_length_b 2.61877259 _cell_length_c 7.05260337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNi2Mo _chemical_formula_sum 'Zn1 Ni2 Mo1' _cell_volume 48.36654141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.76210227 1 Ni Ni2 1 0.00000000 0.00000000 0.23789770 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " GeIr3La2,subst29161,0.5775254588424983,143.58140017136452,120.37461248457753,2.513547126615433,"# generated using pymatgen data_La2GeIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21264612 _cell_length_b 5.21264612 _cell_length_c 5.21264612 _cell_angle_alpha 65.30632928 _cell_angle_beta 65.30632928 _cell_angle_gamma 65.30632928 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2GeIr3 _chemical_formula_sum 'La2 Ge1 Ir3' _cell_volume 111.72565457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62455538 0.62455538 0.62455538 1 La La1 1 0.37544462 0.37544462 0.37544462 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 -0.00000000 -0.00000000 0.50000000 1 Ir Ir4 1 0.50000000 -0.00000000 0.00000000 1 Ir Ir5 1 0.00000000 0.50000000 0.00000000 1 " HfInNb2,subst1672363,0.6966143528962258,177.39595642485838,147.2464050261811,5.251881890125347,"# generated using pymatgen data_HfNb2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59078494 _cell_length_b 4.07764278 _cell_length_c 4.07764278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2In _chemical_formula_sum 'Hf1 Nb2 In1' _cell_volume 76.33176477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In3 1 0.50000000 0.00000000 0.00000000 1 " Hf2HgNb,subst1668800,0.7209673874686305,161.83828783219587,133.15224472485988,5.169022066844361,"# generated using pymatgen data_Hf2NbHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44310991 _cell_length_b 3.44310991 _cell_length_c 6.70194254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbHg _chemical_formula_sum 'Hf2 Nb1 Hg1' _cell_volume 79.45156780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Hf Hf1 1 0.00000000 0.00000000 0.76468507 1 Hf Hf2 1 0.00000000 0.00000000 0.23531493 1 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 " GeTc,agm003157685,0.3351232510765005,240.1398125038466,199.24226741537572,0.2582518269285087,"# generated using pymatgen data_TcGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21636976 _cell_length_b 3.21636864 _cell_length_c 3.33305644 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcGe _chemical_formula_sum 'Tc1 Ge1' _cell_volume 29.86104756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000000 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 " LiScZrOs,agm001378921,0.3660348609025876,253.206493112026,189.0505849836267,0.4657638265531094,"# generated using pymatgen data_LiZrScOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58745953 _cell_length_b 4.58745953 _cell_length_c 4.58745953 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrScOs _chemical_formula_sum 'Li1 Zr1 Sc1 Os1' _cell_volume 68.26557308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " V3MnTc2,agm003439644,0.2738922018806296,338.8598453871848,318.6559480103085,0.0576424035762777,"# generated using pymatgen data_MnV3Tc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94612796 _cell_length_b 2.94612796 _cell_length_c 8.81611705 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV3Tc2 _chemical_formula_sum 'Mn1 V3 Tc2' _cell_volume 76.52098628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.50000000 1 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.65904258 1 V V3 1 0.00000000 0.00000000 0.34095739 1 Tc Tc4 1 0.50000000 0.50000000 0.82903889 1 Tc Tc5 1 0.50000000 0.50000000 0.17096107 1 " Mn4NbZr,subst1341728,1.6088697540080517,206.39256905326573,171.61581734823022,23.694749056168806,"# generated using pymatgen data_ZrMn4Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82541208 _cell_length_b 4.82541208 _cell_length_c 4.82541208 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMn4Nb _chemical_formula_sum 'Zr1 Mn4 Nb1' _cell_volume 79.44896123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.62508967 0.62508867 0.12473400 1 Mn Mn2 1 0.62508967 0.12473400 0.62508867 1 Mn Mn3 1 0.62508967 0.62508867 0.62508867 1 Mn Mn4 1 0.12473500 0.62508867 0.62508867 1 Zr Zr5 1 0.25000000 0.25000000 0.25000000 1 " Co2GaTc,agm001137190,0.4382169222796131,264.7323174556787,242.2975598648094,1.675111825049693,"# generated using pymatgen data_GaCo2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62313407 _cell_length_b 2.62313407 _cell_length_c 6.81032494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCo2Tc _chemical_formula_sum 'Ga1 Co2 Tc1' _cell_volume 46.86070407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.75453382 1 Co Co2 1 0.00000000 0.00000000 0.24546630 1 Tc Tc3 1 0.50000000 0.50000000 0.50000008 1 " NbS,subst36143,0.5380865353105903,336.0975812309868,286.6714833278777,4.702520914678005,"# generated using pymatgen data_NbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26968000 _cell_length_b 3.26968000 _cell_length_c 3.29475564 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbS _chemical_formula_sum 'Nb1 S1' _cell_volume 30.50453038 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666700 0.33333300 0.00000000 1 S S1 1 0.00000000 0.00000000 0.50000000 1 " SiCaZn,agm003158456,0.358992910264363,270.3470414105368,221.66396841257605,0.4781025138042186,"# generated using pymatgen data_CaZnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10018990 _cell_length_b 4.10018846 _cell_length_c 4.28713805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnSi _chemical_formula_sum 'Ca1 Zn1 Si1' _cell_volume 62.41742388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.33333351 0.66666701 0.49999981 1 Si Si2 1 0.66666672 0.33333345 0.49999981 1 " Cr4Nb2Ru4,subst1905587,1.055720226973721,232.20364551568133,191.16987599128316,15.479263504916505,"# generated using pymatgen data_Nb(CrRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03690723 _cell_length_b 7.03690723 _cell_length_c 2.74727867 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb(CrRu)2 _chemical_formula_sum 'Nb2 Cr4 Ru4' _cell_volume 136.03991912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15068400 0.65068400 0.50000000 1 Ru Ru1 1 0.65068400 0.84931600 0.50000000 1 Ru Ru2 1 0.84931600 0.34931600 0.50000000 1 Ru Ru3 1 0.34931600 0.15068400 0.50000000 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.50000000 0.50000000 0.00000000 1 Cr Cr6 1 0.35254499 0.85254499 0.00000000 1 Cr Cr7 1 0.85254499 0.64745501 0.00000000 1 Cr Cr8 1 0.64745501 0.14745501 0.00000000 1 Cr Cr9 1 0.14745501 0.35254499 0.00000000 1 " Nb2Tc,agm003160999,0.2342906397406139,278.19800294076884,258.89222402114564,0.0048067741816164,"# generated using pymatgen data_Nb2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34766844 _cell_length_b 5.34766844 _cell_length_c 5.34766844 _cell_angle_alpha 49.63344566 _cell_angle_beta 34.52917920 _cell_angle_gamma 34.52917920 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tc _chemical_formula_sum 'Nb2 Tc1' _cell_volume 48.90546340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83891562 0.83891562 1 Nb Nb1 1 0.00000000 0.16108451 0.16108451 1 Tc Tc2 1 0.00000000 0.50000007 0.50000007 1 " MoRh2Cd,agm003191967,0.4515201819553678,219.58141986007615,201.99127282800563,1.6117760239013548,"# generated using pymatgen data_CdMoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82761079 _cell_length_b 2.82761079 _cell_length_c 7.57759539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdMoRh2 _chemical_formula_sum 'Cd1 Mo1 Rh2' _cell_volume 60.58577554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.00000000 1 Mo Mo1 1 0.50000000 0.50000000 0.50000004 1 Rh Rh2 1 0.00000000 0.00000000 0.73130688 1 Rh Rh3 1 0.00000000 0.00000000 0.26869323 1 " Nb2S4,subst1914261,2.509507784050675,142.50377890045976,70.79435215331637,15.857361275361928,"# generated using pymatgen data_NbS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31866805 _cell_length_b 3.31898200 _cell_length_c 12.12004809 _cell_angle_alpha 89.89696017 _cell_angle_beta 82.17799529 _cell_angle_gamma 59.99958263 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbS2 _chemical_formula_sum 'Nb2 S4' _cell_volume 114.19404623 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84351706 0.07507482 0.24421108 1 Nb Nb1 1 0.16480200 0.91973188 0.75620267 1 S S2 1 0.58379874 0.21107814 0.62609603 1 S S3 1 0.42454148 0.78371171 0.37431790 1 S S4 1 0.74604998 0.62822100 0.88600046 1 S S5 1 0.26221175 0.36661245 0.11441286 1 " TiZr2Hf,agm001229341,1.1462699786179598,170.2433389423833,145.83920332441284,13.295255319434885,"# generated using pymatgen data_HfZr2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35826592 _cell_length_b 4.35826592 _cell_length_c 4.36007460 _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 82.81735757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Zr Zr1 1 0.50000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.49999990 1 " GaZr6Pt,agm003763490,0.6982996170027794,177.1172689529216,153.86446407837096,5.513272014162323,"# generated using pymatgen data_Zr6GaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39874526 _cell_length_b 5.39874526 _cell_length_c 5.39874526 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6GaPt _chemical_formula_sum 'Zr6 Ga1 Pt1' _cell_volume 157.35426052 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24709040 1 Zr Zr1 1 0.75290960 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.24709040 0.00000000 1 Zr Zr3 1 0.24709040 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.75290960 1 Zr Zr5 1 0.50000000 0.75290960 0.00000000 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " TiZnPd2,agm002358308,0.1891758336678996,237.34226844825764,205.5564010910047,1.9981936223463908e-05,"# generated using pymatgen data_TiZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63246555 _cell_length_b 4.63246555 _cell_length_c 4.63246555 _cell_angle_alpha 73.32693315 _cell_angle_beta 49.95005565 _cell_angle_gamma 49.95005565 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZnPd2 _chemical_formula_sum 'Ti1 Zn1 Pd2' _cell_volume 56.86432989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.75000005 0.25000005 1 Pd Pd3 1 0.50000000 0.25000005 0.75000005 1 " CVCrGe,agm003260683,0.5385687706773973,412.0074615987989,302.9537293908799,4.996829148688885,"# generated using pymatgen data_VCrGeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93419766 _cell_length_b 2.93419663 _cell_length_c 12.00701264 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrGeC _chemical_formula_sum 'V2 Cr2 Ge2 C2' _cell_volume 89.52495882 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91003308 1 V V1 1 0.33333351 0.66666701 0.08996704 1 Cr Cr2 1 0.33333351 0.66666701 0.41643474 1 Cr Cr3 1 0.66666672 0.33333345 0.58356538 1 Ge Ge4 1 0.33333351 0.66666701 0.74274313 1 Ge Ge5 1 0.66666672 0.33333345 0.25725699 1 C C6 1 0.00000000 0.00000000 0.50000005 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " NCaIn,agm002164309,0.1979368465751353,306.48204029436414,170.09898056901872,6.885185999716947e-05,"# generated using pymatgen data_CaInN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62681337 _cell_length_b 3.62681337 _cell_length_c 8.14766524 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaInN _chemical_formula_sum 'Ca2 In2 N2' _cell_volume 107.17255693 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.63311321 1 Ca Ca1 1 0.00000000 0.50000000 0.36688674 1 In In2 1 0.00000000 0.50000000 0.90714429 1 In In3 1 0.50000000 0.00000000 0.09285567 1 N N4 1 0.00000000 0.50000000 0.65334381 1 N N5 1 0.50000000 0.00000000 0.34665614 1 " V,agm003157158,1.8673660417800395,212.671153435459,162.6924213870386,26.4229272503014,"# generated using pymatgen data_V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56159412 _cell_length_b 2.56159412 _cell_length_c 2.56159412 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural V _chemical_formula_sum V1 _cell_volume 12.93924872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " N3Ti4,agm002163943,0.4690346301645428,480.29286680640985,369.3798829805872,3.5129052375997336,"# generated using pymatgen data_Ti4N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15485193 _cell_length_b 5.15485193 _cell_length_c 5.15485193 _cell_angle_alpha 69.99643552 _cell_angle_beta 47.85267066 _cell_angle_gamma 47.85267066 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4N3 _chemical_formula_sum 'Ti4 N3' _cell_volume 73.82383012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76531527 0.76531527 1 Ti Ti2 1 0.00000000 0.23468507 0.23468507 1 Ti Ti3 1 -0.50000000 0.50000000 0.00000000 1 N N4 1 0.50000000 0.25000010 -0.24999990 1 N N5 1 -0.50000000 0.75000010 0.25000010 1 N N6 1 0.00000000 0.00000000 0.00000000 1 " NaSe2Zr,agm002166320,0.5988868445009141,153.10372733395175,118.38324973605344,2.7766785024745024,"# generated using pymatgen data_NaZrSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73799614 _cell_length_b 3.73799484 _cell_length_c 7.31228301 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZrSe2 _chemical_formula_sum 'Na1 Zr1 Se2' _cell_volume 88.48326075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.50000010 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.66666672 0.33333345 0.22526531 1 Se Se3 1 0.33333351 0.66666701 0.77473495 1 " Ti3In,agm003263649,0.4006186651760006,255.41194654240465,223.1054627005489,0.959499833635496,"# generated using pymatgen data_Ti3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83785439 _cell_length_b 5.83785235 _cell_length_c 4.73587764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3In _chemical_formula_sum 'Ti6 In2' _cell_volume 139.77754836 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16473947 0.32947894 0.24999988 1 Ti Ti1 1 0.67052140 0.83526099 0.24999988 1 Ti Ti2 1 0.16473960 0.83526099 0.24999988 1 Ti Ti3 1 0.83526076 0.67052152 0.74999975 1 Ti Ti4 1 0.32947884 0.16473947 0.74999975 1 Ti Ti5 1 0.83526064 0.16473947 0.74999975 1 In In6 1 0.33333351 0.66666701 0.74999975 1 In In7 1 0.66666672 0.33333345 0.24999988 1 " Al4Ti2Hf,agm002196315,0.3768494299532448,288.0986531941243,221.55479018188743,0.6599026091464095,"# generated using pymatgen data_Hf(TiAl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39203481 _cell_length_b 5.39203481 _cell_length_c 5.39203481 _cell_angle_alpha 120.96449976 _cell_angle_beta 75.95129852 _cell_angle_gamma 75.95129852 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(TiAl2)2 _chemical_formula_sum 'Hf1 Ti2 Al4' _cell_volume 116.97844764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.24999988 -0.25000012 1 Ti Ti2 1 -0.50000000 0.74999988 0.24999988 1 Al Al3 1 -0.39290200 0.69645075 0.69645075 1 Al Al4 1 0.39290200 0.30354875 0.30354875 1 Al Al5 1 0.00000000 0.69645075 0.30354875 1 Al Al6 1 0.00000000 0.30354900 -0.30354900 1 " HNb2,agm002153915,0.3975129903570903,436.5568229225607,227.7967568989854,0.9391557197088526,"# generated using pymatgen data_Nb2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37126840 _cell_length_b 3.37126840 _cell_length_c 3.35679555 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2H _chemical_formula_sum 'Nb2 H1' _cell_volume 38.15149403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24124034 1 Nb Nb1 1 0.00000000 0.50000000 0.75875935 1 H H2 1 0.00000000 0.00000000 0.49999980 1 " HMoOsRe2,subst348396,1.0646041304886784,259.85349198546345,179.6774866761334,14.862471102602225,"# generated using pymatgen data_Re2MoHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93606505 _cell_length_b 3.93606505 _cell_length_c 3.90880977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2MoHOs _chemical_formula_sum 'Re2 Mo1 Os1 H1' _cell_volume 60.55765786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " LiAlNbOs,agm001380157,0.4561515137363572,282.3919255908712,230.74795516907812,1.9340347314555932,"# generated using pymatgen data_LiNbAlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32907184 _cell_length_b 4.32907184 _cell_length_c 4.32907184 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbAlOs _chemical_formula_sum 'Li1 Nb1 Al1 Os1' _cell_volume 57.36795640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " RuHfTaOs,agm005182286,0.8778447850260249,164.16748088628813,129.0608393321556,7.639903850132246,"# generated using pymatgen data_HfTaOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11945149 _cell_length_b 3.11945149 _cell_length_c 6.62769269 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaOsRu _chemical_formula_sum 'Hf1 Ta1 Os1 Ru1' _cell_volume 64.49392905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.60843101 1 Ta Ta1 1 0.50000000 0.50000000 0.10638068 1 Os Os2 1 0.00000000 0.00000000 0.34847145 1 Ru Ru3 1 0.00000000 0.00000000 0.86466671 1 " LiScGaRh,agm001361027,0.5557751718721314,251.54308259757013,195.78451442513253,3.6025155179440675,"# generated using pymatgen data_LiScGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38750977 _cell_length_b 4.38750977 _cell_length_c 4.38750977 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScGaRh _chemical_formula_sum 'Li1 Sc1 Ga1 Rh1' _cell_volume 59.72268056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Nb2WZr,subst1341907,0.8888718069503153,197.9912113974348,168.20167495246832,10.158114346159268,"# generated using pymatgen data_ZrNb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23957641 _cell_length_b 3.23957641 _cell_length_c 6.86126705 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2W _chemical_formula_sum 'Zr1 Nb2 W1' _cell_volume 72.00800487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77370426 1 Nb Nb1 1 0.00000000 0.00000000 0.22629574 1 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " AlZr2In,agm003191196,0.3249453366614875,235.23908803350903,199.65282207052516,0.2013385427328447,"# generated using pymatgen data_Zr2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04539684 _cell_length_b 3.04539684 _cell_length_c 8.63526843 _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 80.08729553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76910410 1 Zr Zr1 1 0.00000000 0.00000000 0.23089583 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.49999996 1 " NCa3Tl,agm002533723,0.3492634422457361,211.92859473793925,126.0057202882495,0.2238101290386,"# generated using pymatgen data_Ca3TlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87586631 _cell_length_b 4.87586631 _cell_length_c 4.87586631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3TlN _chemical_formula_sum 'Ca3 Tl1 N1' _cell_volume 115.91919840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Ca Ca1 1 0.50000000 0.00000000 0.50000000 1 Ca Ca2 1 0.00000000 0.50000000 0.50000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " ScCuGaY,agm001316600,0.371794722412893,175.16810625830126,131.7671572660844,0.3598694182275064,"# generated using pymatgen data_YScGaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78579843 _cell_length_b 4.78579843 _cell_length_c 4.78579843 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScGaCu _chemical_formula_sum 'Y1 Sc1 Ga1 Cu1' _cell_volume 77.50829965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 -0.25000000 0.75000000 -0.25000000 1 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 -0.50000000 1.50000000 -0.50000000 1 " LiNaBa2,agm002692234,0.3413606200570126,132.24370155337806,83.85821893407015,0.1255556698823378,"# generated using pymatgen data_Ba2NaLi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.34169397 _cell_length_b 6.34169397 _cell_length_c 6.34169397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NaLi _chemical_formula_sum 'Ba2 Na1 Li1' _cell_volume 180.34364490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Li Li3 1 0.50000000 0.50000000 0.50000000 1 " AlNi2Zn,agm003186216,0.2341213242546688,255.9481558364157,202.52555977477945,0.0037148478142632,"# generated using pymatgen data_AlZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76878639 _cell_length_b 2.76878639 _cell_length_c 6.05080333 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnNi2 _chemical_formula_sum 'Al1 Zn1 Ni2' _cell_volume 46.38653583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000005 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.74387848 1 Ni Ni3 1 0.00000000 0.00000000 0.25612161 1 " H2MoW,agm001945774,0.9207341741217524,386.2048580456252,214.63568800765145,13.98071491100335,"# generated using pymatgen data_MoH2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03462521 _cell_length_b 5.03462677 _cell_length_c 5.03462521 _cell_angle_alpha 33.47990078 _cell_angle_beta 33.47986106 _cell_angle_gamma 33.47990078 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoH2W _chemical_formula_sum 'Mo1 H2 W1' _cell_volume 34.58656514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.25163655 0.25163580 0.25163655 1 H H2 1 0.74836417 0.74836192 0.74836417 1 W W3 1 0.50000036 0.49999886 0.50000036 1 " RuWOs2,agm003183840,0.6100337649719347,214.75305029844736,202.8062323696894,5.005798618228343,"# generated using pymatgen data_Os2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72128975 _cell_length_b 4.72128975 _cell_length_c 4.72128975 _cell_angle_alpha 70.14116714 _cell_angle_beta 47.94436215 _cell_angle_gamma 47.94436215 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os2RuW _chemical_formula_sum 'Os2 Ru1 W1' _cell_volume 56.87352223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.75000000 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.50000000 0.75000000 0.25000000 1 W W3 1 0.00000000 0.50000000 0.50000000 1 " BNi2,agm003283727,0.1674351627300086,423.4809520369231,293.131722380683,1.4054562822022806e-07,"# generated using pymatgen data_Ni2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39721213 _cell_length_b 3.39721213 _cell_length_c 3.39721213 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2B _chemical_formula_sum 'Ni2 B1' _cell_volume 27.72381556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Ni Ni1 1 -0.25000000 0.75000000 -0.25000000 1 B B2 1 0.00000000 0.00000000 0.00000000 1 " NScGaY2,agm001613634,0.2805144797909126,309.86612121903863,184.7091232191428,0.0442639460562288,"# generated using pymatgen data_Y2ScGaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69371029 _cell_length_b 4.69371029 _cell_length_c 4.36798557 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScGaN _chemical_formula_sum 'Y2 Sc1 Ga1 N1' _cell_volume 96.23072448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Ga Ga3 1 0.50000000 0.50000000 0.50000011 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " LiZrPt2,agm003165445,0.2474416515654902,212.74684658755945,152.80140255086573,0.0069699102620129,"# generated using pymatgen data_LiZrPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99907763 _cell_length_b 4.99907763 _cell_length_c 4.99907763 _cell_angle_alpha 66.08253154 _cell_angle_beta 45.35515353 _cell_angle_gamma 45.35515353 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrPt2 _chemical_formula_sum 'Li1 Zr1 Pt2' _cell_volume 62.26841743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Zr Zr1 1 0.00000000 0.50000005 0.50000005 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.25000005 -0.24999995 1 " LiSiRhPt,agm001295566,0.225519276607497,278.47881883950083,198.88013750566745,0.0018183298543732,"# generated using pymatgen data_LiSiPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09724452 _cell_length_b 4.09724452 _cell_length_c 4.09724452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiPtRh _chemical_formula_sum 'Li1 Si1 Pt1 Rh1' _cell_volume 48.63631390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Ti2MoOs,agm002190610,0.4241819498688853,288.470975174716,252.5098358910654,1.4821184228072115,"# generated using pymatgen data_Ti2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36687049 _cell_length_b 4.36687049 _cell_length_c 4.36687049 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoOs _chemical_formula_sum 'Ti2 Mo1 Os1' _cell_volume 58.88381469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Al2TiCu,agm001196557,0.2000838166943833,316.6315461636057,265.2030530899009,0.0001460928431601,"# generated using pymatgen data_TiAl2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92431573 _cell_length_b 3.92431573 _cell_length_c 3.72338292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Cu _chemical_formula_sum 'Ti1 Al2 Cu1' _cell_volume 57.34104264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.49999979 1 " H2CTi2,agm002215646,0.1329657703913968,825.9438149533127,564.7018716767069,9.435917956536489e-19,"# generated using pymatgen data_Ti2H2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06396302 _cell_length_b 3.06396195 _cell_length_c 5.00127314 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H2C _chemical_formula_sum 'Ti2 H2 C1' _cell_volume 40.66099885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23250717 1 Ti Ti1 1 0.66666672 0.33333345 0.76749301 1 H H2 1 0.33333351 0.66666701 0.61268280 1 H H3 1 0.66666672 0.33333345 0.38731744 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Cr4TaW,agm003199689,1.2172443631665666,249.5563970176108,205.62462913634783,20.42536752505315,"# generated using pymatgen data_TaCr4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80436473 _cell_length_b 4.80436473 _cell_length_c 4.80436473 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCr4W _chemical_formula_sum 'Ta1 Cr4 W1' _cell_volume 78.41387415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 -0.37489100 1.62510920 -0.37489100 1 Cr Cr2 1 -0.37489100 1.62510920 -0.87532720 1 Cr Cr3 1 -0.37489100 1.12467300 -0.37489100 1 Cr Cr4 1 -0.87532720 1.62510920 -0.37489100 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " NbOs4Sc,subst1251937,0.8233370334411251,167.04993836508575,134.36846586946814,7.005808929663689,"# generated using pymatgen data_ScNbOs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13990703 _cell_length_b 5.13990703 _cell_length_c 5.13990703 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbOs4 _chemical_formula_sum 'Sc1 Nb1 Os4' _cell_volume 96.01758811 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Os Os2 1 0.62550434 0.62550334 0.12348899 1 Os Os3 1 0.62550434 0.12348899 0.62550334 1 Os Os4 1 0.62550434 0.62550334 0.62550334 1 Os Os5 1 0.12348999 0.62550334 0.62550334 1 " NiZnSb,agm003161040,0.2697060753954359,209.4552509226797,180.2197834374344,0.0270155163714478,"# generated using pymatgen data_ZnNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13887520 _cell_length_b 4.13887520 _cell_length_c 4.13887520 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiSb _chemical_formula_sum 'Zn1 Ni1 Sb1' _cell_volume 50.13395843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 -0.25000000 0.75000000 -0.25000000 1 " Al2CuNb,agm001196165,0.1606434249593749,329.7222452198969,276.925198894643,1.0513847878133166e-08,"# generated using pymatgen data_NbAl2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95914777 _cell_length_b 3.95914777 _cell_length_c 3.74033755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAl2Cu _chemical_formula_sum 'Nb1 Al2 Cu1' _cell_volume 58.62923384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 " MgAlRh2,agm003186209,0.112621875607571,298.4839752542528,232.6141875710315,1.499508112604285e-87,"# generated using pymatgen data_MgAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00594615 _cell_length_b 3.00594615 _cell_length_c 6.12754308 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlRh2 _chemical_formula_sum 'Mg1 Al1 Rh2' _cell_volume 55.36671615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76623195 1 Rh Rh3 1 0.00000000 0.00000000 0.23376820 1 " NZr3Hg,agm002538028,0.4498444370407714,245.7295058581641,156.50242272153866,1.2315976239823203,"# generated using pymatgen data_Zr3HgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44645753 _cell_length_b 4.44645753 _cell_length_c 4.44645753 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3HgN _chemical_formula_sum 'Zr3 Hg1 N1' _cell_volume 87.91084329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " Al5RuHf,agm002196487,0.3064804930407889,295.88380646155457,238.30057063682904,0.1428954112540322,"# generated using pymatgen data_HfAl5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14831115 _cell_length_b 4.14831115 _cell_length_c 6.73937949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl5Ru _chemical_formula_sum 'Hf1 Al5 Ru1' _cell_volume 115.97451378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.29877337 1 Al Al2 1 0.00000000 0.50000000 0.70122682 1 Al Al3 1 0.50000000 0.00000000 0.29877337 1 Al Al4 1 0.50000000 0.00000000 0.70122682 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.50000006 1 " V3Mn2Ru,agm003436318,0.4333502293570312,324.8161859862719,298.98958406158846,1.9554854661219236,"# generated using pymatgen data_Mn2V3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87714283 _cell_length_b 2.87714283 _cell_length_c 8.69474290 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2V3Ru _chemical_formula_sum 'Mn2 V3 Ru1' _cell_volume 71.97465461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.83693070 1 Mn Mn1 1 0.50000000 0.50000000 0.16306917 1 V V2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.00000000 0.00000000 0.68024087 1 V V4 1 0.00000000 0.00000000 0.31975896 1 Ru Ru5 1 0.50000000 0.50000000 0.49999993 1 " Ni4YHg,agm002377773,0.1422498835313254,235.8170368175647,211.1338301139198,6.518829606580915e-14,"# generated using pymatgen data_YNi4Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90129243 _cell_length_b 4.90129243 _cell_length_c 4.90129243 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNi4Hg _chemical_formula_sum 'Y1 Ni4 Hg1' _cell_volume 83.25625040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.87585030 2.12414970 -0.37244910 1 Ni Ni2 1 -0.37244910 2.12414970 -0.87585030 1 Ni Ni3 1 -0.87585030 2.62755090 -0.87585030 1 Ni Ni4 1 -0.87585030 2.12414970 -0.87585030 1 Hg Hg5 1 -0.25000000 0.75000000 -0.25000000 1 " Nb2RuRe,agm001121592,0.9572051157254466,191.5256085062908,167.3464976018267,11.514853514762748,"# generated using pymatgen data_Nb2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16092046 _cell_length_b 3.16092046 _cell_length_c 6.29099034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReRu _chemical_formula_sum 'Nb2 Re1 Ru1' _cell_volume 62.85591506 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75265968 1 Nb Nb1 1 0.00000000 0.00000000 0.24734032 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " LiGe2Pd,agm005102975,0.503768852558134,196.76192610904505,139.9662471039648,1.7956793270954587,"# generated using pymatgen data_LiGe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08301619 _cell_length_b 5.08301549 _cell_length_c 5.08301619 _cell_angle_alpha 47.89217712 _cell_angle_beta 47.89220542 _cell_angle_gamma 47.89217712 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGe2Pd _chemical_formula_sum 'Li1 Ge2 Pd1' _cell_volume 66.20473668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.51500348 0.51500348 0.51500348 1 Ge Ge1 1 0.93165896 0.93165896 0.93165896 1 Ge Ge2 1 0.73147516 0.73147516 0.73147516 1 Pd Pd3 1 0.32183686 0.32183686 0.32183686 1 " LiAlRe2,agm003186205,0.2256214455056378,270.5440250589657,226.6296640530607,0.0020896627461042,"# generated using pymatgen data_LiAlRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24171278 _cell_length_b 4.24171278 _cell_length_c 4.24171278 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlRe2 _chemical_formula_sum 'Li1 Al1 Re2' _cell_volume 53.96457687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Al Al1 1 0.75000000 0.75000000 0.75000000 1 Re Re2 1 0.25000000 0.25000000 0.25000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " NbTcTiZr,subst1343778,0.9543074533591082,213.6156046750788,190.7667227957589,13.039748419772401,"# generated using pymatgen data_ZrTiNbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57782623 _cell_length_b 4.57782623 _cell_length_c 4.57782623 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiNbTc _chemical_formula_sum 'Zr1 Ti1 Nb1 Tc1' _cell_volume 67.83641875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Tc Tc1 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 " HCr2IrRe,subst516246,0.6914663778773541,311.2395411443647,242.58740246406447,8.505882597969148,"# generated using pymatgen data_Cr2ReHIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76387241 _cell_length_b 3.76387241 _cell_length_c 3.77222189 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2ReHIr _chemical_formula_sum 'Cr2 Re1 Ir1 H1' _cell_volume 53.44006993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 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 " MgRu2W,agm003176638,0.3260879350800417,222.0432212618175,189.8777146022124,0.1971668497253915,"# generated using pymatgen data_MgRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07067722 _cell_length_b 3.07067722 _cell_length_c 6.24189763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRu2W _chemical_formula_sum 'Mg1 Ru2 W1' _cell_volume 58.85521869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.00000000 0.76414574 1 Ru Ru2 1 0.00000000 0.00000000 0.23585421 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Mo2TiZr,subst1343743,2.0009640539744726,161.08937836958995,120.19071630392992,20.931767676803656,"# generated using pymatgen data_ZrTiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22804881 _cell_length_b 3.22804881 _cell_length_c 6.40080820 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiMo2 _chemical_formula_sum 'Zr1 Ti1 Mo2' _cell_volume 66.69833615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76553349 1 Mo Mo1 1 0.00000000 0.00000000 0.23446651 1 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 " AlLa3,agm001829492,1.8725107139514263,87.9667603568381,69.79726978806767,11.30296250861565,"# generated using pymatgen data_La3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88315838 _cell_length_b 4.88315838 _cell_length_c 4.88315838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Al _chemical_formula_sum 'La3 Al1' _cell_volume 116.44006262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al3 1 0.50000000 0.50000000 0.50000000 1 " NTi2Pd,agm003627810,0.3711722135891526,400.03205858390686,269.0074700335837,0.7270887259720726,"# generated using pymatgen data_Ti2PdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88836839 _cell_length_b 6.88836924 _cell_length_c 6.88836839 _cell_angle_alpha 24.56267256 _cell_angle_beta 24.56267367 _cell_angle_gamma 24.56267256 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PdN _chemical_formula_sum 'Ti2 Pd1 N1' _cell_volume 49.66062920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27546499 0.27546387 0.27546499 1 Ti Ti1 1 0.72453685 0.72453390 0.72453685 1 Pd Pd2 1 0.50000092 0.49999888 0.50000092 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " LiAlZnPt,agm002283497,0.3503150576700496,272.5900081271107,174.5044859399291,0.3167641315520746,"# generated using pymatgen data_LiAlZnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25950377 _cell_length_b 4.25950377 _cell_length_c 4.25950377 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlZnPt _chemical_formula_sum 'Li1 Al1 Zn1 Pt1' _cell_volume 54.64645879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Al Al1 1 0.75000000 0.75000000 0.75000000 1 Zn Zn2 1 0.25000000 0.25000000 0.25000000 1 Pt Pt3 1 0.00000000 0.00000000 1.00000000 1 " ZrNb2,agm001851660,1.285668565611762,180.68044643542305,155.21594328778383,16.489906843876774,"# generated using pymatgen data_ZrNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63740955 _cell_length_b 5.63740955 _cell_length_c 5.63740955 _cell_angle_alpha 49.60337279 _cell_angle_beta 34.50896684 _cell_angle_gamma 34.50896684 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2 _chemical_formula_sum 'Zr1 Nb2' _cell_volume 57.23507946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.68129726 0.68129726 1 Nb Nb2 1 0.00000000 0.31870280 0.31870280 1 " HRu3W,agm003078027,0.3658698415507407,361.631008079265,266.8476017483957,0.6554915208594946,"# generated using pymatgen data_HRu3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51134729 _cell_length_b 5.51134536 _cell_length_c 4.36850880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HRu3W _chemical_formula_sum 'H2 Ru6 W2' _cell_volume 114.91565599 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.49999975 1 Ru Ru2 1 0.82948803 0.17051205 0.24999981 1 Ru Ru3 1 0.34102403 0.17051205 0.24999981 1 Ru Ru4 1 0.17051205 0.34102410 0.74999956 1 Ru Ru5 1 0.82948818 0.65897636 0.24999981 1 Ru Ru6 1 0.17051220 0.82948841 0.74999956 1 Ru Ru7 1 0.65897620 0.82948841 0.74999956 1 W W8 1 0.66666672 0.33333345 0.74999956 1 W W9 1 0.33333351 0.66666701 0.24999981 1 " Al2Ni5Cu,agm003478763,0.1406574491917787,279.9083215766553,247.4135356305474,1.5266895136570268e-14,"# generated using pymatgen data_Al2CuNi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97769198 _cell_length_b 4.97769198 _cell_length_c 4.97769198 _cell_angle_alpha 91.44505795 _cell_angle_beta 60.83076799 _cell_angle_gamma 60.83076799 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CuNi5 _chemical_formula_sum 'Al2 Cu1 Ni5' _cell_volume 88.27527973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 -0.50000000 1 Al Al1 1 -0.50000000 0.50000000 0.00000000 1 Cu Cu2 1 0.00000000 0.49999993 0.49999993 1 Ni Ni3 1 0.00000000 0.50000000 0.00000000 1 Ni Ni4 1 -0.50000000 0.50000000 0.50000000 1 Ni Ni5 1 0.50000000 0.00000000 0.00000000 1 Ni Ni6 1 0.00000000 0.00000000 -0.50000000 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 " Ti2GaW,agm001115708,0.3844244743555962,270.2818688348756,228.8460464457268,0.7711970729919092,"# generated using pymatgen data_Ti2GaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22265374 _cell_length_b 3.22265374 _cell_length_c 5.95181607 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaW _chemical_formula_sum 'Ti2 Ga1 W1' _cell_volume 61.81256891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75671180 1 Ti Ti1 1 0.00000000 0.00000000 0.24328815 1 Ga Ga2 1 0.50000000 0.50000000 0.49999995 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " OCa3In,agm002176158,0.2786539314527447,260.4586894274313,204.29802886638512,0.0453283372621592,"# generated using pymatgen data_Ca3InO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81964388 _cell_length_b 4.81964388 _cell_length_c 4.81964388 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3InO _chemical_formula_sum 'Ca3 In1 O1' _cell_volume 111.95534944 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.50000000 1 Ca Ca1 1 0.00000000 0.50000000 0.50000000 1 Ca Ca2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " HfYZr2,subst1332916,1.2268387281499005,134.9547909855468,85.13418035527272,8.671535909519518,"# generated using pymatgen data_YHfZr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52094123 _cell_length_b 4.57960061 _cell_length_c 4.57960061 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfZr2 _chemical_formula_sum 'Y1 Hf1 Zr2' _cell_volume 94.81653285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.50000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.00000000 1 " CaTiRh2,agm001116647,0.1631086552841968,257.1038755790488,212.4143247905183,2.172332270291464e-08,"# generated using pymatgen data_CaTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07636800 _cell_length_b 3.07636800 _cell_length_c 7.06686029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiRh2 _chemical_formula_sum 'Ca1 Ti1 Rh2' _cell_volume 66.88104877 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.79534605 1 Rh Rh3 1 0.00000000 0.00000000 0.20465400 1 " LiCd2Au,agm002694181,0.3307885249681461,190.7444893599437,108.89642909820702,0.1273628455340905,"# generated using pymatgen data_LiCd2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62937571 _cell_length_b 4.62937571 _cell_length_c 4.62937571 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCd2Au _chemical_formula_sum 'Li1 Cd2 Au1' _cell_volume 70.15397577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.75000000 0.75000000 0.75000000 1 Cd Cd2 1 0.25000000 0.25000000 0.25000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " VW3,agm002192357,0.189284939504295,288.5679281049677,254.3151909275979,2.5210272983203053e-05,"# generated using pymatgen data_VW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39486512 _cell_length_b 4.39486512 _cell_length_c 4.39486512 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VW3 _chemical_formula_sum 'V1 W3' _cell_volume 60.02354696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Al4CaY,agm003204344,0.3589025573923304,285.7925032713161,252.5470797711,0.5434092713451444,"# generated using pymatgen data_CaYAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55472535 _cell_length_b 5.55472535 _cell_length_c 5.55472535 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYAl4 _chemical_formula_sum 'Ca1 Y1 Al4' _cell_volume 121.19167083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.37474050 1.62525950 -0.37474050 1 Al Al3 1 -0.37474050 1.62525950 -0.87577850 1 Al Al4 1 -0.37474050 1.12422150 -0.37474050 1 Al Al5 1 -0.87577850 1.62525950 -0.37474050 1 " AlZr2Tc,agm003163765,0.2710357581901313,243.2886713966142,208.38700710161703,0.0332001297724754,"# generated using pymatgen data_Zr2AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55791231 _cell_length_b 4.55791231 _cell_length_c 3.45706254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlTc _chemical_formula_sum 'Zr2 Al1 Tc1' _cell_volume 71.81896895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.50000000 1 " CV2Se2,agm002202878,0.2803139168896673,396.8407024751873,317.27435077038035,0.0753601830434938,"# generated using pymatgen data_V2CSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08424692 _cell_length_b 3.08424584 _cell_length_c 8.88954292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CSe2 _chemical_formula_sum 'V2 C1 Se2' _cell_volume 73.23322140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.11822700 1 V V1 1 0.66666672 0.33333345 0.88177314 1 C C2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 0.66666672 0.33333345 0.31233363 1 Se Se4 1 0.33333351 0.66666701 0.68766651 1 " C2Fe2La,agm003394529,0.3376486908966745,501.8858824819937,344.11650670179654,0.4735147717122255,"# generated using pymatgen data_La(FeC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66741108 _cell_length_b 5.66741108 _cell_length_c 5.66741108 _cell_angle_alpha 50.57621312 _cell_angle_beta 35.16213828 _cell_angle_gamma 35.16213828 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(FeC)2 _chemical_formula_sum 'La1 Fe2 C2' _cell_volume 60.06710425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000007 -0.24999993 1 Fe Fe2 1 -0.50000000 0.75000007 0.25000007 1 C C3 1 0.00000000 0.66674066 0.66674066 1 C C4 1 0.00000000 0.33325957 0.33325957 1 " VMoRe2,agm001150761,0.678252449623565,257.66654387531605,229.49236450982264,7.62815172348296,"# generated using pymatgen data_VRe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04527936 _cell_length_b 3.04527936 _cell_length_c 6.15953126 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRe2Mo _chemical_formula_sum 'V1 Re2 Mo1' _cell_volume 57.12180773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.00000000 0.00000000 0.76113463 1 Re Re2 1 0.00000000 0.00000000 0.23886562 1 Mo Mo3 1 0.50000000 0.50000000 0.50000010 1 " TaW,agm001417211,0.2926756613183626,218.24374642993723,200.3379416736467,0.0760669953110222,"# generated using pymatgen data_TaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18757194 _cell_length_b 3.18757194 _cell_length_c 6.50510757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaW _chemical_formula_sum 'Ta2 W2' _cell_volume 66.09589271 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.13075846 1 Ta Ta1 1 0.50000000 0.00000000 0.86924135 1 W W2 1 0.00000000 0.50000000 0.61852657 1 W W3 1 0.50000000 0.00000000 0.38147324 1 " Nb2PbTa,subst1278812,0.4309448400065946,205.302806031616,180.30855215940488,1.1475325033989554,"# generated using pymatgen data_TaNb2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48606455 _cell_length_b 3.48606455 _cell_length_c 6.23744472 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Pb _chemical_formula_sum 'Ta1 Nb2 Pb1' _cell_volume 75.80145796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.50000000 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.76865538 1 Nb Nb2 1 0.00000000 0.00000000 0.23134462 1 Ta Ta3 1 0.50000000 0.50000000 0.00000000 1 " HLiNi2In,agm001635960,0.201564486694683,551.9450912903858,324.86895964871843,0.0002197300730712,"# generated using pymatgen data_LiInNi2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69167250 _cell_length_b 3.69167250 _cell_length_c 3.85737691 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInNi2H _chemical_formula_sum 'Li1 In1 Ni2 H1' _cell_volume 52.57005235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.50000000 0.50000000 0.50000000 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " CrGaTc,agm001836535,0.2689261193191503,326.9340935370837,294.97854805633983,0.0426356333084409,"# generated using pymatgen data_CrGaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85261455 _cell_length_b 4.85261455 _cell_length_c 4.85261455 _cell_angle_alpha 51.60806338 _cell_angle_beta 35.85335514 _cell_angle_gamma 35.85335514 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrGaTc _chemical_formula_sum 'Cr1 Ga1 Tc1' _cell_volume 38.98568559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.60943207 0.60943207 1 Ga Ga1 1 0.00000000 0.27907865 0.27907865 1 Tc Tc2 1 0.00000000 0.96148778 0.96148778 1 " Li2NNaRh,agm001525288,0.2768912351725208,441.2729941032138,276.13182548781145,0.0569334356765431,"# generated using pymatgen data_NaLi2RhN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21971092 _cell_length_b 4.21971092 _cell_length_c 3.81231049 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLi2RhN _chemical_formula_sum 'Na1 Li2 Rh1 N1' _cell_volume 67.88184898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000022 1 Li Li1 1 0.50000000 0.00000000 0.00000000 1 Li Li2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000022 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " AlVRe,agm001273765,0.4544637124019723,310.7365041382541,273.2238644501923,2.2488685578699465,"# generated using pymatgen data_AlVRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25400742 _cell_length_b 4.25400594 _cell_length_c 2.64207893 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVRe _chemical_formula_sum 'Al1 V1 Re1' _cell_volume 41.40689868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99609277 1 V V1 1 0.66666672 0.33333345 0.62836108 1 Re Re2 1 0.33333351 0.66666701 0.37554518 1 " S2VPd,agm002781337,0.2960262750302156,309.9215329215887,228.6681649916101,0.0976953727683404,"# generated using pymatgen data_VPdS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71992161 _cell_length_b 7.71992191 _cell_length_c 7.71992161 _cell_angle_alpha 22.76777186 _cell_angle_beta 22.76780535 _cell_angle_gamma 22.76777186 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPdS2 _chemical_formula_sum 'V1 Pd1 S2' _cell_volume 60.45883156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000053 0.49999833 0.50000053 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.89950259 0.89949864 0.89950259 1 S S3 1 0.10049846 0.10049802 0.10049846 1 " Be5Ir,agm002138870,0.5174223575530095,600.6256844688255,428.6073098264853,6.099574713786911,"# generated using pymatgen data_Be5Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18446850 _cell_length_b 4.18446850 _cell_length_c 4.18446850 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be5Ir _chemical_formula_sum 'Be5 Ir1' _cell_volume 51.80908351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Be Be1 1 0.87531380 0.37489540 0.37489540 1 Be Be2 1 0.37489540 0.37489540 0.87531380 1 Be Be3 1 0.37489540 0.37489540 0.37489540 1 Be Be4 1 0.37489540 0.87531380 0.37489540 1 Ir Ir5 1 0.00000000 0.00000000 0.00000000 1 " H2FeHf2,agm002925500,0.2118579956141639,489.2061493643538,237.90536603514008,0.0005697028663884,"# generated using pymatgen data_Hf2FeH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29657505 _cell_length_b 6.29657505 _cell_length_c 6.29657505 _cell_angle_alpha 40.41236892 _cell_angle_beta 28.27317868 _cell_angle_gamma 28.27317868 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2FeH2 _chemical_formula_sum 'Hf2 Fe1 H2' _cell_volume 55.89852505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63414817 0.63414817 1 Hf Hf1 1 0.00000000 0.36585188 0.36585188 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000003 0.25000003 1 H H4 1 0.50000000 0.25000003 0.75000003 1 " Zr2RhRe,agm003166019,0.2421799984795857,220.54799214362944,203.6546909692522,0.0066168729024265,"# generated using pymatgen data_Zr2ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57531218 _cell_length_b 4.57531218 _cell_length_c 3.30156815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ReRh _chemical_formula_sum 'Zr2 Re1 Rh1' _cell_volume 69.11331593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 " Be2PdAu,agm002138441,0.5755874234662391,283.6965546597001,167.72270100107292,3.478049202080118,"# generated using pymatgen data_Be2PdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05094926 _cell_length_b 4.05094926 _cell_length_c 4.05094926 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdAu _chemical_formula_sum 'Be2 Pd1 Au1' _cell_volume 47.00622905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Be Be1 1 0.75000000 0.75000000 0.75000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " ZrIn2Hf,agm001154051,0.3257998562254804,175.1917555550631,149.34707878085513,0.1539461715667828,"# generated using pymatgen data_HfZrIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09061503 _cell_length_b 3.09061503 _cell_length_c 8.81660369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrIn2 _chemical_formula_sum 'Hf1 Zr1 In2' _cell_volume 84.21532817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.50000000 0.50000000 0.49999996 1 In In2 1 0.00000000 0.00000000 0.75159989 1 In In3 1 0.00000000 0.00000000 0.24840004 1 " Sc2TcIn,agm003186522,0.4919414136383528,210.7023724001039,164.9528769948067,1.9212077102022984,"# generated using pymatgen data_Sc2InTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33847635 _cell_length_b 3.33847635 _cell_length_c 6.83789062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InTc _chemical_formula_sum 'Sc2 In1 Tc1' _cell_volume 76.21119245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78689776 1 Sc Sc1 1 0.00000000 0.00000000 0.21310204 1 In In2 1 0.50000000 0.50000000 0.49999990 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Al3Ru2Pd,agm002248791,0.222979331186162,300.0946977929811,251.3013368245908,0.0018333622252607,"# generated using pymatgen data_Al3PdRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00720189 _cell_length_b 3.00720189 _cell_length_c 8.91275097 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3PdRu2 _chemical_formula_sum 'Al3 Pd1 Ru2' _cell_volume 80.60035294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67953116 1 Al Al2 1 0.00000000 0.00000000 0.32046871 1 Pd Pd3 1 0.50000000 0.50000000 0.49999993 1 Ru Ru4 1 0.50000000 0.50000000 0.83258757 1 Ru Ru5 1 0.50000000 0.50000000 0.16741230 1 " SZrHf,agm001278930,0.274698067922238,250.8410966774428,188.71090591251436,0.0353986738060935,"# generated using pymatgen data_HfZrS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47126966 _cell_length_b 3.47126845 _cell_length_c 5.53071147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrS _chemical_formula_sum 'Hf1 Zr1 S1' _cell_volume 57.71492526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.05358154 1 Zr Zr1 1 0.33333351 0.66666701 0.61454281 1 S S2 1 0.66666672 0.33333345 0.33187540 1 " Nb5Mo,agm003298741,0.7777347476651281,223.8097328317195,192.5594068105191,8.878733944857586,"# generated using pymatgen data_Nb5Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23582708 _cell_length_b 3.23582708 _cell_length_c 9.79772199 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5Mo _chemical_formula_sum 'Nb5 Mo1' _cell_volume 102.58780155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66007881 1 Nb Nb1 1 0.50000000 0.50000000 0.83264417 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.50000000 0.50000000 0.16735579 1 Nb Nb4 1 0.00000000 0.00000000 0.33992116 1 Mo Mo5 1 0.50000000 0.50000000 0.49999997 1 " NRe,agm002106372,0.5611846484839034,516.9182050561152,350.23746759464007,6.671127189887532,"# generated using pymatgen data_ReN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74861257 _cell_length_b 2.74861161 _cell_length_c 6.65271987 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReN _chemical_formula_sum 'Re2 N2' _cell_volume 43.52679817 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.12170202 1 Re Re1 1 0.33333351 0.66666701 0.62170198 1 N N2 1 0.66666672 0.33333345 0.43002790 1 N N3 1 0.33333351 0.66666701 0.93002786 1 " NTi2Sn,agm002164937,0.482472374961662,417.5249134515458,319.2268485137755,3.430030843950327,"# generated using pymatgen data_Ti2SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13391390 _cell_length_b 3.13391281 _cell_length_c 13.34802563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnN _chemical_formula_sum 'Ti4 Sn2 N2' _cell_volume 113.53286118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.57789365 1 Ti Ti1 1 0.66666672 0.33333345 0.42210638 1 Ti Ti2 1 0.66666672 0.33333345 0.07789365 1 Ti Ti3 1 0.33333351 0.66666701 0.92210640 1 Sn Sn4 1 0.33333351 0.66666701 0.25000001 1 Sn Sn5 1 0.66666672 0.33333345 0.75000004 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.50000002 1 " Mg2Rh3Sb,agm003434572,0.190200465960249,214.54784578610548,184.1160956963957,2.147502306306438e-05,"# generated using pymatgen data_Mg2SbRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41711518 _cell_length_b 4.41711364 _cell_length_c 5.37568219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2SbRh3 _chemical_formula_sum 'Mg2 Sb1 Rh3' _cell_volume 90.83254089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34864134 1 Mg Mg1 1 0.33333351 0.66666701 0.65135874 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.66666672 0.33333345 0.84367147 1 Rh Rh5 1 0.33333351 0.66666701 0.15632861 1 " MgNi2Zn,agm003182671,0.1307650252224452,231.1203310957774,188.16254357250227,4.522839400538078e-21,"# generated using pymatgen data_MgZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86438800 _cell_length_b 3.86438800 _cell_length_c 3.30228572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnNi2 _chemical_formula_sum 'Mg1 Zn1 Ni2' _cell_volume 49.31466605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.00000000 0.50000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.50000000 0.00000000 1 " NiCu2,agm003158098,0.1209476380838818,257.1371859066349,235.33207928889124,4.443348038985452e-36,"# generated using pymatgen data_Cu2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60222239 _cell_length_b 5.60222239 _cell_length_c 5.60222239 _cell_angle_alpha 37.06052106 _cell_angle_beta 25.97310961 _cell_angle_gamma 25.97310961 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Ni _chemical_formula_sum 'Cu2 Ni1' _cell_volume 33.67545894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66369387 0.66369387 1 Cu Cu1 1 0.00000000 0.33630632 0.33630632 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 " ScMo2,agm002184608,0.5005625558750285,231.8107052114649,205.7533064585842,2.565877320636704,"# generated using pymatgen data_ScMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31356475 _cell_length_b 5.31356475 _cell_length_c 5.31356475 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMo2 _chemical_formula_sum 'Sc2 Mo4' _cell_volume 106.08230138 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.12500000 1.37500000 -0.62500000 1 Mo Mo3 1 -0.62500000 1.37500000 -0.12500000 1 Mo Mo4 1 -0.62500000 1.37500000 -0.62500000 1 Mo Mo5 1 -0.62500000 1.87500000 -0.62500000 1 " TiZn6Hf,agm003771454,0.3937443045244215,199.94914090992052,148.21739407641854,0.5774138681759917,"# generated using pymatgen data_HfTiZn6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63384916 _cell_length_b 5.63384719 _cell_length_c 4.29400716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiZn6 _chemical_formula_sum 'Hf1 Ti1 Zn6' _cell_volume 118.03304848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000026 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.98410425 0.49205231 0.00000000 1 Zn Zn3 1 0.50794792 0.01589585 0.00000000 1 Zn Zn4 1 0.50794805 0.49205231 0.00000000 1 Zn Zn5 1 0.33696068 0.16848036 0.50000026 1 Zn Zn6 1 0.83151988 0.66303975 0.50000026 1 Zn Zn7 1 0.83151978 0.16848036 0.50000026 1 " Al7Ag,agm003264865,0.4398915481347752,299.6680653485678,231.9923793016533,1.637580936810075,"# generated using pymatgen data_Al7Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01767529 _cell_length_b 4.01767529 _cell_length_c 8.04696569 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al7Ag _chemical_formula_sum 'Al7 Ag1' _cell_volume 129.89182488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.74938441 1 Al Al1 1 0.00000000 0.00000000 0.49999995 1 Al Al2 1 0.50000000 0.00000000 0.25061544 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 Al Al4 1 0.00000000 0.50000000 0.74938441 1 Al Al5 1 0.50000000 0.50000000 0.49999995 1 Al Al6 1 0.00000000 0.50000000 0.25061544 1 Ag Ag7 1 0.00000000 0.00000000 0.00000000 1 " Zr2Lu,agm002326232,0.7213393154045324,159.59500518061986,144.92993493367115,5.613178928091082,"# generated using pymatgen data_LuZr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02395444 _cell_length_b 5.02395268 _cell_length_c 3.21987752 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZr2 _chemical_formula_sum 'Lu1 Zr2' _cell_volume 70.38192905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000031 1 Zr Zr2 1 0.33333351 0.66666701 0.50000031 1 " CrTi2Zr,subst1343467,1.4610977596539565,200.03973869241045,162.90946740968565,20.29331869125001,"# generated using pymatgen data_ZrTi2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06349460 _cell_length_b 3.06349460 _cell_length_c 7.00645934 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Cr _chemical_formula_sum 'Zr1 Ti2 Cr1' _cell_volume 65.75561511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.50000000 0.50000000 1 Ti Ti2 1 0.00000000 0.00000000 0.80060403 1 Ti Ti3 1 0.00000000 0.00000000 0.19939597 1 " Sc3Zn2Ga,agm003434279,0.2699059402598212,239.3864768723031,197.35127769862592,0.0298635866040783,"# generated using pymatgen data_Sc3Zn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30100954 _cell_length_b 3.30100954 _cell_length_c 9.92548209 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Zn2Ga _chemical_formula_sum 'Sc3 Zn2 Ga1' _cell_volume 108.15464341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66837796 1 Sc Sc2 1 0.00000000 0.00000000 0.33162214 1 Zn Zn3 1 0.50000000 0.50000000 0.83612566 1 Zn Zn4 1 0.50000000 0.50000000 0.16387441 1 Ga Ga5 1 0.50000000 0.50000000 0.50000003 1 " Ti3Mo2Pd,agm003435899,0.7133175476490253,244.45277820933867,204.76949351146916,7.742317140543633,"# generated using pymatgen data_Ti3Mo2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13865692 _cell_length_b 3.13865692 _cell_length_c 9.31525753 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mo2Pd _chemical_formula_sum 'Ti3 Mo2 Pd1' _cell_volume 91.76615977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67308067 1 Ti Ti2 1 0.00000000 0.00000000 0.32691936 1 Mo Mo3 1 0.50000000 0.50000000 0.83115888 1 Mo Mo4 1 0.50000000 0.50000000 0.16884116 1 Pd Pd5 1 0.50000000 0.50000000 0.50000000 1 " N2YZr,agm002291039,0.4260226778231543,514.1689008654997,432.5586543176254,2.5976655966396405,"# generated using pymatgen data_YZrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78121973 _cell_length_b 5.78122047 _cell_length_c 5.78121973 _cell_angle_alpha 33.14776193 _cell_angle_beta 33.14772398 _cell_angle_gamma 33.14776193 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrN2 _chemical_formula_sum 'Y1 Zr1 N2' _cell_volume 51.42418468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000025 0.50000025 0.50000025 1 N N2 1 0.24384551 0.24384551 0.24384551 1 N N3 1 0.75615502 0.75615502 0.75615502 1 " Ti2SnAu,agm001228413,0.3504111142479645,225.38499471296743,177.83282193184886,0.3231607996728424,"# generated using pymatgen data_Ti2SnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08148295 _cell_length_b 4.08148295 _cell_length_c 4.15110081 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnAu _chemical_formula_sum 'Ti2 Sn1 Au1' _cell_volume 69.15112564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn2 1 0.00000000 0.00000000 0.49999990 1 Au Au3 1 0.50000000 0.50000000 0.49999990 1 " MoRu2Os,agm003183235,0.6575953192201267,234.3634347184804,222.20434287719877,6.788967145920511,"# generated using pymatgen data_MoOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69977259 _cell_length_b 4.69977259 _cell_length_c 4.69977259 _cell_angle_alpha 70.02048570 _cell_angle_beta 47.86791048 _cell_angle_gamma 47.86791048 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOsRu2 _chemical_formula_sum 'Mo1 Os1 Ru2' _cell_volume 55.97253725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.50000000 0.25000005 0.75000005 1 Ru Ru3 1 0.50000000 0.75000005 0.25000005 1 " ScMoRu2,agm002184611,0.9015410843633118,205.115097231777,190.64348512562245,11.754419106858329,"# generated using pymatgen data_ScMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39773025 _cell_length_b 4.39773025 _cell_length_c 4.39773025 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMoRu2 _chemical_formula_sum 'Sc1 Mo1 Ru2' _cell_volume 60.14101649 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 0.25000000 0.25000000 0.25000000 1 " Rh2Pt,agm003161439,0.4139981508905914,229.4687492017164,209.9646645460512,1.083019423223279,"# generated using pymatgen data_PtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70822523 _cell_length_b 2.70822429 _cell_length_c 6.62863583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh2 _chemical_formula_sum 'Pt1 Rh2' _cell_volume 42.10407687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 0.33333351 0.66666701 0.66044234 1 Rh Rh2 1 0.66666672 0.33333345 0.33955754 1 " MoTa2W,agm003615194,0.318449450607199,228.9726499987115,197.47267317967027,0.1675416459572979,"# generated using pymatgen data_Ta2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52417726 _cell_length_b 4.52417726 _cell_length_c 3.20962327 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MoW _chemical_formula_sum 'Ta2 Mo1 W1' _cell_volume 65.69514633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50000000 0.00000000 0.50000000 1 Ta Ta1 1 0.00000000 0.50000000 0.50000000 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " V2MnRe,agm001153324,0.2794979760754555,339.08917353396834,314.52702976054644,0.0721958475318838,"# generated using pymatgen data_MnV2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93360128 _cell_length_b 2.93360128 _cell_length_c 5.85439739 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Re _chemical_formula_sum 'Mn1 V2 Re1' _cell_volume 50.38304023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.00000000 1 V V1 1 0.00000000 0.00000000 0.76020830 1 V V2 1 0.00000000 0.00000000 0.23979180 1 Re Re3 1 0.50000000 0.50000000 0.50000005 1 " CdNbV4,subst1766897,0.8291792044675617,251.41587515095063,218.1849520622197,11.503655492740448,"# generated using pymatgen data_NbV4Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01314671 _cell_length_b 5.01314671 _cell_length_c 5.01314671 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV4Cd _chemical_formula_sum 'Nb1 V4 Cd1' _cell_volume 89.08739187 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.62160391 0.62160291 0.13518927 1 V V2 1 0.62160391 0.13518927 0.62160291 1 V V3 1 0.62160391 0.62160291 0.62160291 1 V V4 1 0.13519027 0.62160291 0.62160291 1 Cd Cd5 1 0.00000000 0.00000000 0.00000000 1 " Ti2NbSb,agm001116446,0.3323756095440637,276.2451453901978,248.0221998245808,0.3009116757601842,"# generated using pymatgen data_Ti2NbSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44890452 _cell_length_b 3.44890452 _cell_length_c 5.92159661 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbSb _chemical_formula_sum 'Ti2 Nb1 Sb1' _cell_volume 70.43705045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75715833 1 Ti Ti1 1 0.00000000 0.00000000 0.24284143 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Sb Sb3 1 0.50000000 0.50000000 0.49999988 1 " NRuAgLa2,agm001610756,0.3237944019986407,242.28071931291672,123.44417040620124,0.1210015807405609,"# generated using pymatgen data_La2AgRuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20776309 _cell_length_b 5.20776309 _cell_length_c 3.82424791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2AgRuN _chemical_formula_sum 'La2 Ag1 Ru1 N1' _cell_volume 103.71664883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " H2Ti4,subst46987,0.618500108658908,281.45559729462076,214.68354767198645,5.550106967968237,"# generated using pymatgen data_Ti2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18769195 _cell_length_b 4.18769195 _cell_length_c 4.18769195 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H _chemical_formula_sum 'Ti4 H2' _cell_volume 73.43856514 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ti Ti2 1 0.25000000 0.25000000 0.75000000 1 Ti Ti3 1 0.75000000 0.75000000 0.75000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 H H5 1 0.50000000 0.50000000 0.50000000 1 " CTi2Pb,agm005103701,0.2223110821108721,443.5107046878912,322.0954255582509,0.0022117253990636,"# generated using pymatgen data_Ti2PbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22763855 _cell_length_b 7.22763787 _cell_length_c 7.22763855 _cell_angle_alpha 25.35377661 _cell_angle_beta 25.35381333 _cell_angle_gamma 25.35377661 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PbC _chemical_formula_sum 'Ti2 Pb1 C1' _cell_volume 60.93272814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94820283 0.94820283 0.94820283 1 Ti Ti1 1 0.71846915 0.71846915 0.71846915 1 Pb Pb2 1 0.50069884 0.50069884 0.50069884 1 C C3 1 0.33262946 0.33262946 0.33262946 1 " TiRhPt2,agm001229103,0.2471798866349484,217.56136563735083,196.56829570775452,0.0088148634202947,"# generated using pymatgen data_TiPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83644850 _cell_length_b 3.83644850 _cell_length_c 3.90597262 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPt2Rh _chemical_formula_sum 'Ti1 Pt2 Rh1' _cell_volume 57.48942190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Pt Pt1 1 0.00000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000020 1 " Mo6Os2Zr4,subst192710,0.579633273721935,230.06686797260204,207.2396467139897,4.371062604612534,"# generated using pymatgen data_Zr2Mo3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23107932 _cell_length_b 5.23107932 _cell_length_c 8.84498925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Mo3Os _chemical_formula_sum 'Zr4 Mo6 Os2' _cell_volume 209.60930210 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44286074 1 Zr Zr1 1 0.66666700 0.33333300 0.94286174 1 Zr Zr2 1 0.66666700 0.33333300 0.55713826 1 Zr Zr3 1 0.33333300 0.66666700 0.05713926 1 Mo Mo4 1 0.66086725 0.83043363 0.75000000 1 Mo Mo5 1 0.33913275 0.16956637 0.25000000 1 Mo Mo6 1 0.83043363 0.16956637 0.25000000 1 Mo Mo7 1 0.16956637 0.33913175 0.75000000 1 Mo Mo8 1 0.16956637 0.83043363 0.75000000 1 Mo Mo9 1 0.83043363 0.66086725 0.25000000 1 Os Os10 1 1.00000000 1.00000000 0.50000000 1 Os Os11 1 0.00000000 0.00000000 0.00000000 1 " Li2MgZn,agm003182224,0.5858232545852498,233.6465059715882,126.78098736077474,2.7833833198170184,"# generated using pymatgen data_Li2MgZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18752008 _cell_length_b 3.18752008 _cell_length_c 6.60750600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgZn _chemical_formula_sum 'Li2 Mg1 Zn1' _cell_volume 67.13413931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71336027 1 Li Li1 1 0.00000000 0.00000000 0.28663973 1 Mg Mg2 1 0.50000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 " COTiZr,agm005196801,0.1822684610463442,511.2899667230649,421.4565519959894,1.054849802135381e-05,"# generated using pymatgen data_ZrTiCO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70545765 _cell_length_b 5.70545841 _cell_length_c 5.70545765 _cell_angle_alpha 31.31901048 _cell_angle_beta 31.31902053 _cell_angle_gamma 31.31901048 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiCO _chemical_formula_sum 'Zr1 Ti1 C1 O1' _cell_volume 44.53914965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84535196 0.84534925 0.84535196 1 Ti Ti1 1 0.02777695 0.02777686 0.02777695 1 C C2 1 0.42657913 0.42657776 0.42657913 1 O O3 1 0.60787436 0.60787240 0.60787436 1 " ScRu2Sn,agm002354616,0.3799331355169383,231.8244097823166,208.2466445517697,0.6520740908201852,"# generated using pymatgen data_ScSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48756678 _cell_length_b 4.48756678 _cell_length_c 4.48756678 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSnRu2 _chemical_formula_sum 'Sc1 Sn1 Ru2' _cell_volume 63.90248937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 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 " Nb2RuTa,agm001121492,0.350201948704806,238.2944981938827,219.40215550731185,0.3964645063104736,"# generated using pymatgen data_TaNb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19796128 _cell_length_b 3.19796128 _cell_length_c 6.45540783 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Ru _chemical_formula_sum 'Ta1 Nb2 Ru1' _cell_volume 66.01917399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Nb Nb1 1 0.00000000 0.00000000 0.75592566 1 Nb Nb2 1 0.00000000 0.00000000 0.24407439 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " NbTc2Ta,agm001217101,0.1680628021018713,284.08453020319087,267.8975304624054,1.5775585514476034e-07,"# generated using pymatgen data_TaNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45869952 _cell_length_b 4.45869952 _cell_length_c 3.15372288 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbTc2 _chemical_formula_sum 'Ta1 Nb1 Tc2' _cell_volume 62.69601529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Nb Nb1 1 0.50000000 0.50000000 0.50000014 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " NTcRh,agm002107737,0.3981125499834262,450.51333066208247,329.0167158576655,1.367033898144223,"# generated using pymatgen data_TcRhN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73548527 _cell_length_b 2.73548431 _cell_length_c 5.37265173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRhN _chemical_formula_sum 'Tc1 Rh1 N1' _cell_volume 34.81672191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.44948978 1 Rh Rh1 1 0.33333351 0.66666701 0.05355789 1 N N2 1 0.33333351 0.66666701 0.68116257 1 " MoTc2Rh,agm003183331,0.6586489757584302,235.4017879923132,222.20177145793875,6.819489386979702,"# generated using pymatgen data_Tc2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70401407 _cell_length_b 4.70401407 _cell_length_c 4.70401407 _cell_angle_alpha 70.60085070 _cell_angle_beta 48.23526094 _cell_angle_gamma 48.23526094 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoRh _chemical_formula_sum 'Tc2 Mo1 Rh1' _cell_volume 56.73456544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999965 0.24999965 1 Tc Tc1 1 1.00000000 0.49999950 0.49999950 1 Mo Mo2 1 0.50000000 0.24999965 0.74999965 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " AlPRu2,agm003169309,0.2007021315172465,311.8464216908216,238.95389849671653,0.0001435230496151,"# generated using pymatgen data_AlPRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91386985 _cell_length_b 2.91386985 _cell_length_c 5.94220816 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPRu2 _chemical_formula_sum 'Al1 P1 Ru2' _cell_volume 50.45313532 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 P P1 1 0.50000000 0.50000000 0.49999995 1 Ru Ru2 1 0.00000000 0.00000000 0.73436255 1 Ru Ru3 1 0.00000000 0.00000000 0.26563730 1 " VGaTcOs,agm001364560,0.4300682190331712,243.40285986176264,216.7659583877624,1.3651458160179677,"# generated using pymatgen data_VGaTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24481216 _cell_length_b 4.24481216 _cell_length_c 4.24481216 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaTcOs _chemical_formula_sum 'V1 Ga1 Tc1 Os1' _cell_volume 54.08295728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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 " Mo2W,agm002101400,0.4126170283028391,272.2913532273908,255.5091969798133,1.2938199977866505,"# generated using pymatgen data_Mo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43363927 _cell_length_b 4.43363772 _cell_length_c 2.72424522 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2W _chemical_formula_sum 'Mo2 W1' _cell_volume 46.37643244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66489456 1 Mo Mo1 1 0.66666672 0.33333345 0.33510495 1 W W2 1 0.00000000 0.00000000 0.00000000 1 " AlZrIn2,agm003168913,0.2041435576794414,220.14293850587924,187.32960970759092,0.0001782344946996,"# generated using pymatgen data_ZrAlIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58249190 _cell_length_b 5.58249190 _cell_length_c 5.58249190 _cell_angle_alpha 62.87534311 _cell_angle_beta 43.28402210 _cell_angle_gamma 43.28402210 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlIn2 _chemical_formula_sum 'Zr1 Al1 In2' _cell_volume 80.75987821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999983 0.49999983 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 In In2 1 0.50000000 0.74999974 0.24999974 1 In In3 1 0.50000000 0.24999974 0.74999974 1 " LiMg2Rh,agm002218946,0.209935887184958,291.4122149288279,189.8284491667983,0.0003658766373423,"# generated using pymatgen data_LiMg2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47446620 _cell_length_b 4.47446620 _cell_length_c 4.47446620 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Rh _chemical_formula_sum 'Li1 Mg2 Rh1' _cell_volume 63.34446869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " BePt,agm002138718,0.2565599471593661,362.24309444657575,239.2572094267896,0.0185487773817896,"# generated using pymatgen data_BePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81855815 _cell_length_b 2.81855815 _cell_length_c 2.81855815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePt _chemical_formula_sum 'Be1 Pt1' _cell_volume 22.39138714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.50000000 0.50000000 1 " IrNb6Si,subst61824,0.935877301439801,222.61204247395568,193.12756891096544,12.786352967628895,"# generated using pymatgen data_Nb6SiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09219617 _cell_length_b 5.09219617 _cell_length_c 5.09219617 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiIr _chemical_formula_sum 'Nb6 Si1 Ir1' _cell_volume 132.04299871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74856339 1 Nb Nb1 1 0.50000000 0.25143661 0.00000000 1 Nb Nb2 1 0.74856339 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25143661 1 Nb Nb4 1 0.50000000 0.74856339 0.00000000 1 Nb Nb5 1 0.25143661 0.00000000 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Ir Ir7 1 0.50000000 0.50000000 0.50000000 1 " Cr4Nb2,subst33970,0.696375552007723,283.59390154153493,251.76421857935355,8.952183806821731,"# generated using pymatgen data_NbCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86015592 _cell_length_b 4.86015592 _cell_length_c 4.86015592 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr2 _chemical_formula_sum 'Nb2 Cr4' _cell_volume 81.17748788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12500000 0.12500000 0.12500000 1 Nb Nb1 1 0.87500000 0.87500000 0.87500000 1 Cr Cr2 1 0.50000000 0.00000000 0.50000000 1 Cr Cr3 1 0.00000000 0.50000000 0.50000000 1 Cr Cr4 1 0.50000000 0.50000000 0.50000000 1 Cr Cr5 1 0.50000000 0.50000000 0.00000000 1 " RuRh3,agm003165681,0.4149266403687153,271.5094330844939,263.2906456634184,1.373294884014602,"# generated using pymatgen data_RuRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77736746 _cell_length_b 3.77736746 _cell_length_c 3.77736746 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh3 _chemical_formula_sum 'Ru1 Rh3' _cell_volume 53.89738608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 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 " H2CrTa2,agm002925483,0.2812024572278644,393.0254855056298,215.61365603904804,0.053131975788355,"# generated using pymatgen data_Ta2CrH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97551419 _cell_length_b 5.97551419 _cell_length_c 5.97551419 _cell_angle_alpha 42.36997171 _cell_angle_beta 29.61050897 _cell_angle_gamma 29.61050897 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrH2 _chemical_formula_sum 'Ta2 Cr1 H2' _cell_volume 51.96316021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63549427 0.63549427 1 Ta Ta1 1 0.00000000 0.36450554 0.36450554 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999986 0.24999986 1 H H4 1 0.50000000 0.24999986 0.74999986 1 " Ti3Zr,agm002190827,1.2961538060262972,193.032847728634,167.8115638250283,17.988162421850042,"# generated using pymatgen data_ZrTi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16475216 _cell_length_b 4.16475216 _cell_length_c 4.16475216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi3 _chemical_formula_sum 'Zr1 Ti3' _cell_volume 72.23829496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Ti Ti2 1 0.50000000 0.00000000 0.50000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 " Ti2RePt,agm003187228,0.4763117323172622,214.53311102589936,143.2131150715517,1.4582591166371643,"# generated using pymatgen data_Ti2RePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13705774 _cell_length_b 3.13705774 _cell_length_c 6.07835681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2RePt _chemical_formula_sum 'Ti2 Re1 Pt1' _cell_volume 59.81790734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25997405 1 Ti Ti1 1 0.50000000 0.50000000 0.74002585 1 Re Re2 1 0.00000000 0.00000000 0.49999995 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " Ti2PdSn,agm001228360,0.4809556988886505,223.26941865941123,183.13686579167123,1.9400595380374064,"# generated using pymatgen data_Ti2SnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96957732 _cell_length_b 3.96957732 _cell_length_c 4.21498850 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnPd _chemical_formula_sum 'Ti2 Sn1 Pd1' _cell_volume 66.41786711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn2 1 0.00000000 0.00000000 0.49999991 1 Pd Pd3 1 0.50000000 0.50000000 0.49999991 1 " CaYAg2,agm002658187,0.3057583141186742,144.134842873627,116.81507920463876,0.0685003957652821,"# generated using pymatgen data_CaYAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08453596 _cell_length_b 5.08453596 _cell_length_c 5.08453596 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYAg2 _chemical_formula_sum 'Ca1 Y1 Ag2' _cell_volume 92.94776960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " TiHf3,agm001190273,1.110925975960049,159.54689723447754,143.77921053279178,12.477072385767972,"# generated using pymatgen data_Hf3Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33479003 _cell_length_b 4.33479003 _cell_length_c 4.33479003 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Ti _chemical_formula_sum 'Hf3 Ti1' _cell_volume 81.45245842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 " Ti2ZnMo,agm001115810,0.6251082208000267,245.20175357907783,198.59752495124684,5.2901344257650615,"# generated using pymatgen data_Ti2ZnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20027272 _cell_length_b 3.20027272 _cell_length_c 5.96414346 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnMo _chemical_formula_sum 'Ti2 Zn1 Mo1' _cell_volume 61.08323942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76126561 1 Ti Ti1 1 0.00000000 0.00000000 0.23873450 1 Zn Zn2 1 0.50000000 0.50000000 0.50000005 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " GeTc2W,agm002679844,0.4862177578442653,207.58275124041765,182.76365272824643,2.024564983257191,"# generated using pymatgen data_Tc2GeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32609894 _cell_length_b 4.32609894 _cell_length_c 4.32609894 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2GeW _chemical_formula_sum 'Tc2 Ge1 W1' _cell_volume 57.24984887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " CuPd2W,agm001130102,0.2616182007199864,208.45437905507623,192.7227752923106,0.0194957237218613,"# generated using pymatgen data_CuPd2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73078088 _cell_length_b 2.73078088 _cell_length_c 7.45362819 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPd2W _chemical_formula_sum 'Cu1 Pd2 W1' _cell_volume 55.58292952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.00000000 0.76098309 1 Pd Pd2 1 0.00000000 0.00000000 0.23901694 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " TcRh6Pt,agm003770150,0.4529905236590111,252.54509704730663,241.8014134795142,1.9574863133183065,"# generated using pymatgen data_TcPtRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80255894 _cell_length_b 3.80255894 _cell_length_c 7.60249031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPtRh6 _chemical_formula_sum 'Tc1 Pt1 Rh6' _cell_volume 109.92786251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 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 0.25690906 1 Rh Rh5 1 0.50000000 0.00000000 0.74309089 1 Rh Rh6 1 0.00000000 0.50000000 0.25690906 1 Rh Rh7 1 0.00000000 0.50000000 0.74309089 1 " P2Ni2Ta,agm002232418,0.409984592387756,280.38382126654943,198.2971566499827,0.9723849845093092,"# generated using pymatgen data_Ta(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64668609 _cell_length_b 3.64668481 _cell_length_c 5.73328340 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta(NiP)2 _chemical_formula_sum 'Ta1 Ni2 P2' _cell_volume 66.02837347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.33333351 0.66666701 0.34680032 1 Ni Ni2 1 0.66666672 0.33333345 0.65319949 1 P P3 1 0.66666672 0.33333345 0.26069527 1 P P4 1 0.33333351 0.66666701 0.73930454 1 " Rh7In,agm002308806,0.3707518315508962,239.40085850772357,229.47798479726305,0.6139476278065464,"# generated using pymatgen data_InRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42912386 _cell_length_b 5.42912386 _cell_length_c 5.42912386 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InRh7 _chemical_formula_sum 'In1 Rh7' _cell_volume 113.15513104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " CV2Ge,agm003264045,0.4013485861556903,485.1544204140969,354.02834995771,1.5408634629622704,"# generated using pymatgen data_V2GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97236721 _cell_length_b 2.97236617 _cell_length_c 12.06935354 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GeC _chemical_formula_sum 'V4 Ge2 C2' _cell_volume 92.34627083 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58824709 1 V V1 1 0.33333351 0.66666701 0.41175296 1 V V2 1 0.33333351 0.66666701 0.08824707 1 V V3 1 0.66666672 0.33333345 0.91175296 1 Ge Ge4 1 0.66666672 0.33333345 0.25000001 1 Ge Ge5 1 0.33333351 0.66666701 0.75000004 1 C C6 1 0.00000000 0.00000000 0.50000002 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " CTi2Ge,agm003263116,0.274248974103185,461.9200726792589,338.33581519094633,0.0622401969971129,"# generated using pymatgen data_Ti2GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05367264 _cell_length_b 3.05367158 _cell_length_c 12.90912933 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GeC _chemical_formula_sum 'Ti4 Ge2 C2' _cell_volume 104.24910570 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58891650 1 Ti Ti1 1 0.33333351 0.66666701 0.41108357 1 Ti Ti2 1 0.33333351 0.66666701 0.08891648 1 Ti Ti3 1 0.66666672 0.33333345 0.91108362 1 Ge Ge4 1 0.66666672 0.33333345 0.25000001 1 Ge Ge5 1 0.33333351 0.66666701 0.75000006 1 C C6 1 0.00000000 0.00000000 0.50000005 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " Ti2Tc,agm001850181,0.9035207149612148,244.12100061934,213.1463440110271,13.24643226713568,"# generated using pymatgen data_Ti2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21742756 _cell_length_b 5.21742756 _cell_length_c 5.21742756 _cell_angle_alpha 49.80655535 _cell_angle_beta 34.64550225 _cell_angle_gamma 34.64550225 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Tc _chemical_formula_sum 'Ti2 Tc1' _cell_volume 45.68369487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65239902 0.65239902 1 Ti Ti1 1 0.00000000 0.34760128 0.34760128 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 " Ti2Zn3Hf,agm003435819,0.1675979725440414,210.18813378663936,158.75698467737047,8.032251262543539e-08,"# generated using pymatgen data_HfTi2Zn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15585623 _cell_length_b 3.15585623 _cell_length_c 9.46493987 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Zn3 _chemical_formula_sum 'Hf1 Ti2 Zn3' _cell_volume 94.26539260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 Ti Ti1 1 0.50000000 0.50000000 0.84017842 1 Ti Ti2 1 0.50000000 0.50000000 0.15982144 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.00000000 0.00000000 0.68285511 1 Zn Zn5 1 0.00000000 0.00000000 0.31714473 1 " Nb8P2Rh2,subst1900195,0.9946576619842056,213.16142458059943,175.94190986469815,12.954928115785275,"# generated using pymatgen data_Nb4PRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13085548 _cell_length_b 6.13284971 _cell_length_c 6.13284971 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4PRh _chemical_formula_sum 'Nb8 P2 Rh2' _cell_volume 192.98094364 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.75000000 0.50000000 0.50000000 1 P P1 1 0.25000000 0.50000000 0.50000000 1 Nb Nb2 1 0.50000000 0.16647457 0.34659916 1 Nb Nb3 1 0.50000000 0.83352543 0.65340084 1 Nb Nb4 1 0.50000000 0.65340084 0.16647457 1 Nb Nb5 1 0.50000000 0.34659916 0.83352543 1 Nb Nb6 1 0.00000000 0.83352543 0.34659916 1 Nb Nb7 1 0.00000000 0.65340084 0.83352543 1 Nb Nb8 1 0.00000000 0.34659916 0.16647457 1 Nb Nb9 1 0.00000000 0.16647457 0.65340084 1 Rh Rh10 1 0.75000000 0.00000000 0.00000000 1 Rh Rh11 1 0.25000000 0.00000000 0.00000000 1 " Sc3Cu2Zr,agm003437198,0.5989431892014193,188.3019702672773,156.8934062932623,3.675632536351944,"# generated using pymatgen data_ZrSc3Cu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19557363 _cell_length_b 3.19557363 _cell_length_c 10.95303633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc3Cu2 _chemical_formula_sum 'Zr1 Sc3 Cu2' _cell_volume 111.84902054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.70289164 1 Sc Sc3 1 0.00000000 0.00000000 0.29710824 1 Cu Cu4 1 0.50000000 0.50000000 0.85017346 1 Cu Cu5 1 0.50000000 0.50000000 0.14982642 1 " NbTc2W,agm002166967,0.7391404164595688,237.1452078010733,220.2683566544224,9.026668806355673,"# generated using pymatgen data_NbTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41946478 _cell_length_b 4.41946478 _cell_length_c 4.41946478 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2W _chemical_formula_sum 'Nb1 Tc2 W1' _cell_volume 61.03711998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " ReTc,subst39065,0.7853892214579271,222.372953827782,205.307985787794,9.638037825741609,"# generated using pymatgen data_ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73836129 _cell_length_b 2.73836128 _cell_length_c 4.41059284 _cell_angle_alpha 90.00001495 _cell_angle_beta 89.99998506 _cell_angle_gamma 120.00017040 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc _chemical_formula_sum 'Re1 Tc1' _cell_volume 28.64233014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666377 0.33333723 0.75000175 1 Tc Tc1 1 0.33333623 0.66666077 0.25000025 1 " Si6K,agm005404813,0.4326828254121687,360.1011752745442,214.12966310581905,1.394638998455225,"# generated using pymatgen data_KSi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82726306 _cell_length_b 5.82726306 _cell_length_c 5.82726306 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSi6 _chemical_formula_sum 'K1 Si6' _cell_volume 152.32527880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.75000000 -0.50000000 0.25000000 1 Si Si2 1 0.50000000 0.25000000 0.25000000 1 Si Si3 1 0.25000000 0.25000000 -0.50000000 1 Si Si4 1 0.25000000 0.50000000 -0.25000000 1 Si Si5 1 0.50000000 -0.25000000 -0.25000000 1 Si Si6 1 0.75000000 -0.25000000 0.50000000 1 " Zr3Re,agm003165673,0.8869122616660843,176.6424112428803,156.3199213791265,9.38107423139307,"# generated using pymatgen data_Zr3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28761078 _cell_length_b 3.28761078 _cell_length_c 7.33190133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Re _chemical_formula_sum 'Zr3 Re1' _cell_volume 79.24600956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Zr Zr1 1 0.50000000 0.50000000 0.78388255 1 Zr Zr2 1 0.50000000 0.50000000 0.21611736 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " ZnZr3Os2,agm002325182,0.152903973578274,231.78462977694235,204.36344680573043,1.7417807825386078e-10,"# generated using pymatgen data_Zr3ZnOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25398368 _cell_length_b 3.25398368 _cell_length_c 9.82260204 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3ZnOs2 _chemical_formula_sum 'Zr3 Zn1 Os2' _cell_volume 104.00573568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67111039 1 Zr Zr2 1 0.00000000 0.00000000 0.32888964 1 Zn Zn3 1 0.50000000 0.50000000 0.50000003 1 Os Os4 1 0.50000000 0.50000000 0.83377920 1 Os Os5 1 0.50000000 0.50000000 0.16622084 1 " Al3Ti,agm002134103,0.1499641025117599,384.7606820359325,354.2925456534952,5.00451786147294e-11,"# generated using pymatgen data_TiAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.70826087 _cell_length_b 8.70826087 _cell_length_c 8.70826087 _cell_angle_alpha 36.58401954 _cell_angle_beta 25.64513502 _cell_angle_gamma 25.64513502 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl3 _chemical_formula_sum 'Ti2 Al6' _cell_volume 123.53137446 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11879104 0.11879104 1 Ti Ti1 1 0.00000000 0.88120891 0.88120891 1 Al Al2 1 0.00000000 0.37505989 0.37505989 1 Al Al3 1 -0.50000000 0.50000000 0.00000000 1 Al Al4 1 0.00000000 0.62494007 0.62494007 1 Al Al5 1 -0.50000000 0.74999998 0.24999998 1 Al Al6 1 0.50000000 0.24999998 -0.25000002 1 Al Al7 1 0.50000000 0.00000000 -0.50000000 1 " AlTc2W,agm003169483,0.4167462162225487,257.07066010653455,227.12729744592775,1.2145055794703845,"# generated using pymatgen data_AlTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07949438 _cell_length_b 3.07949438 _cell_length_c 6.06542139 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTc2W _chemical_formula_sum 'Al1 Tc2 W1' _cell_volume 57.52012341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000010 1 Tc Tc1 1 0.00000000 0.00000000 0.74923417 1 Tc Tc2 1 0.00000000 0.00000000 0.25076604 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " CoScZr2,subst214492,0.949670395313134,170.29973354996767,146.7287783165208,9.968836625820368,"# generated using pymatgen data_Zr2ScCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17846569 _cell_length_b 3.17846569 _cell_length_c 7.46372984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScCo _chemical_formula_sum 'Zr2 Sc1 Co1' _cell_volume 75.40340674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.70081107 1 Co Co1 1 0.00000000 0.00000000 0.49209208 1 Zr Zr2 1 0.00000000 0.00000000 0.01025909 1 Zr Zr3 1 0.50000000 0.50000000 0.29683775 1 " Al4V2Y,agm002196350,0.2775163659680572,325.51083118567743,284.34927514826603,0.0601305190458934,"# generated using pymatgen data_Y(Al2V)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38485215 _cell_length_b 5.38485215 _cell_length_c 5.38485215 _cell_angle_alpha 122.90687937 _cell_angle_beta 76.79932314 _cell_angle_gamma 76.79932314 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(Al2V)2 _chemical_formula_sum 'Y1 Al4 V2' _cell_volume 115.15346620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.39326800 0.69663465 0.69663465 1 Al Al2 1 0.39326800 0.30336665 0.30336665 1 Al Al3 1 0.00000000 0.69663465 0.30336665 1 Al Al4 1 0.00000000 0.30336600 -0.30336600 1 V V5 1 0.50000000 0.25000026 -0.24999974 1 V V6 1 -0.50000000 0.75000026 0.25000026 1 " ScLa2,agm003158234,1.8103336033301576,88.5302246007498,65.2450436163299,10.32809020111226,"# generated using pymatgen data_La2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64744365 _cell_length_b 7.64744365 _cell_length_c 7.64744365 _cell_angle_alpha 38.45678196 _cell_angle_beta 26.93275339 _cell_angle_gamma 26.93275339 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Sc _chemical_formula_sum 'La2 Sc1' _cell_volume 91.60592824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33901857 0.33901857 1 La La1 1 0.00000000 0.66098141 0.66098141 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 " Nb6SiSn,subst76454,1.170928463091523,212.26489025011412,183.83261520989032,17.248114423738254,"# generated using pymatgen data_Nb6SiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16687374 _cell_length_b 5.16687374 _cell_length_c 5.16687374 _cell_angle_alpha 90.00029606 _cell_angle_beta 90.00029606 _cell_angle_gamma 90.00029606 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiSn _chemical_formula_sum 'Nb6 Si1 Sn1' _cell_volume 137.93788041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25873079 0.99996428 0.50000133 1 Nb Nb1 1 0.99996428 0.50000133 0.25873079 1 Nb Nb2 1 0.50000133 0.25873079 0.99996428 1 Nb Nb3 1 0.74125732 1.00005051 0.50001133 1 Nb Nb4 1 1.00005051 0.50001133 0.74125732 1 Nb Nb5 1 0.50001133 0.74125732 1.00005051 1 Si Si6 1 0.49997721 0.49997721 0.49997721 1 Sn Sn7 1 0.00000524 0.00000524 0.00000524 1 " Zr2Ru,agm001907037,0.435087079843936,221.92556000845104,203.68650382908447,1.359088498826055,"# generated using pymatgen data_Zr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69716685 _cell_length_b 5.69716685 _cell_length_c 5.69716685 _cell_angle_alpha 47.75920575 _cell_angle_beta 33.26694814 _cell_angle_gamma 33.26694814 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ru _chemical_formula_sum 'Zr2 Ru1' _cell_volume 55.41887053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15275652 0.15275652 1 Zr Zr1 1 0.00000000 0.84724316 0.84724316 1 Ru Ru2 1 0.00000000 0.49999984 0.49999984 1 " MgScZr,agm003161636,0.289001919958434,223.08257027834037,189.58685210541157,0.0630518621341794,"# generated using pymatgen data_MgZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94282222 _cell_length_b 6.94282222 _cell_length_c 6.94282222 _cell_angle_alpha 38.23159738 _cell_angle_beta 26.77812841 _cell_angle_gamma 26.77812841 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrSc _chemical_formula_sum 'Mg1 Zr1 Sc1' _cell_volume 67.82197205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00136598 0.00136598 1 Zr Zr1 1 0.00000000 0.67035690 0.67035690 1 Sc Sc2 1 0.00000000 0.32827729 0.32827729 1 " MoRhTa2,agm002703400,0.6731719739397348,195.32545197651143,176.48977586777386,5.749458996294592,"# generated using pymatgen data_Ta2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48306572 _cell_length_b 4.48306572 _cell_length_c 4.48306572 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MoRh _chemical_formula_sum 'Ta2 Mo1 Rh1' _cell_volume 63.71039790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Al2InLu,agm001196307,0.2950392030817177,247.9010901988005,201.96799574764785,0.0833698097998994,"# generated using pymatgen data_LuAl2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30184928 _cell_length_b 4.30184928 _cell_length_c 4.21641025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAl2In _chemical_formula_sum 'Lu1 Al2 In1' _cell_volume 78.02849672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Al Al1 1 0.50000000 0.00000000 0.00000000 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.49999990 1 " SiNi2Hf,agm002317432,0.2513197998247784,292.46576398852966,250.76932045129996,0.0144414011512247,"# generated using pymatgen data_HfSiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92623506 _cell_length_b 3.92623369 _cell_length_c 7.98475283 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSiNi2 _chemical_formula_sum 'Hf2 Si2 Ni4' _cell_volume 106.59688160 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 1 Hf Hf1 1 0.66666672 0.33333345 0.75000020 1 Si Si2 1 0.00000000 0.00000000 0.50000010 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.33333351 0.66666701 0.58189052 1 Ni Ni5 1 0.66666672 0.33333345 0.41810972 1 Ni Ni6 1 0.66666672 0.33333345 0.08189042 1 Ni Ni7 1 0.33333351 0.66666701 0.91810982 1 " Nb2SnV,subst1764897,0.5189541219448974,226.20413382435143,190.50749048503596,2.7357790358643688,"# generated using pymatgen data_Nb2VSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38982588 _cell_length_b 3.38982588 _cell_length_c 5.99991761 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VSn _chemical_formula_sum 'Nb2 V1 Sn1' _cell_volume 68.94457026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77069445 1 Nb Nb1 1 0.00000000 0.00000000 0.22930555 1 Sn Sn2 1 0.50000000 0.50000000 0.50000000 1 V V3 1 0.50000000 0.50000000 0.00000000 1 " NiAs,agm002167859,0.5234748574382476,202.52274564440876,164.27810559603012,2.4387612272374675,"# generated using pymatgen data_NiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60022962 _cell_length_b 3.60022836 _cell_length_c 4.94687031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiAs _chemical_formula_sum 'Ni2 As2' _cell_volume 55.52919211 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 0.33333351 0.66666701 0.24999989 1 As As3 1 0.66666672 0.33333345 0.74999975 1 " SiMo,agm003165302,0.27057744840466,351.8520673949785,320.6175199300012,0.0500078032866958,"# generated using pymatgen data_SiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16688852 _cell_length_b 3.16688852 _cell_length_c 5.49583734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMo _chemical_formula_sum 'Si2 Mo2' _cell_volume 55.11875788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.37422188 1 Si Si1 1 0.00000000 0.50000000 0.62577806 1 Mo Mo2 1 0.50000000 0.00000000 0.85292381 1 Mo Mo3 1 0.00000000 0.50000000 0.14707607 1 " ScCu2Pt,agm003192169,0.1947143487791188,218.9811333480864,168.8622193777851,4.179702496411712e-05,"# generated using pymatgen data_ScCu2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75554249 _cell_length_b 4.75554249 _cell_length_c 4.75554249 _cell_angle_alpha 68.72209486 _cell_angle_beta 47.04326106 _cell_angle_gamma 47.04326106 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu2Pt _chemical_formula_sum 'Sc1 Cu2 Pt1' _cell_volume 56.56255564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 0.49999981 1 Cu Cu1 1 0.50000000 0.24999976 0.74999976 1 Cu Cu2 1 0.50000000 0.74999976 0.24999976 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " CTi2CdHf,agm001612100,0.3010175989823447,326.7624672896766,231.5737425422628,0.1168858920621607,"# generated using pymatgen data_HfTi2CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22093596 _cell_length_b 4.22093596 _cell_length_c 4.42796443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2CdC _chemical_formula_sum 'Hf1 Ti2 Cd1 C1' _cell_volume 78.88994452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd3 1 0.50000000 0.50000000 0.49999981 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Al2GaLu,agm001196221,0.3131179576812185,265.0432757210073,219.10165575039235,0.1600734340730179,"# generated using pymatgen data_LuAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12140091 _cell_length_b 4.12140091 _cell_length_c 4.14556468 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAl2Ga _chemical_formula_sum 'Lu1 Al2 Ga1' _cell_volume 70.41633542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.50000000 1 " HCr2MoRh,subst515561,0.8139019665132555,286.9675678204592,229.51134688594155,11.688607417307006,"# generated using pymatgen data_Cr2MoHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74745771 _cell_length_b 3.74745771 _cell_length_c 3.82230857 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2MoHRh _chemical_formula_sum 'Cr2 Mo1 H1 Rh1' _cell_volume 53.67835824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " S2ScY,agm005107333,0.1650427574848457,315.5943193471705,278.5830184523324,5.8458117752700146e-08,"# generated using pymatgen data_YScS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79047462 _cell_length_b 6.79047462 _cell_length_c 6.79047462 _cell_angle_alpha 31.44441150 _cell_angle_beta 31.44436012 _cell_angle_gamma 31.44441150 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScS2 _chemical_formula_sum 'Y1 Sc1 S2' _cell_volume 75.64341470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50519557 0.50519718 0.50519557 1 Sc Sc1 1 0.32715638 0.32715742 0.32715638 1 S S2 1 0.92371498 0.92371793 0.92371498 1 S S3 1 0.74394126 0.74394364 0.74394126 1 " Nb2HfW,agm001146213,0.9325682088439572,186.5227735054605,150.24529894559353,9.924507118234128,"# generated using pymatgen data_HfNb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23608585 _cell_length_b 3.23608585 _cell_length_c 6.83718924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2W _chemical_formula_sum 'Hf1 Nb2 W1' _cell_volume 71.60076609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.77310696 1 Nb Nb2 1 0.00000000 0.00000000 0.22689323 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " MgYRh2,agm002375768,0.1443993314935791,218.5137831110036,173.73919737747968,3.802046438537852e-13,"# generated using pymatgen data_YMgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50891685 _cell_length_b 4.50891685 _cell_length_c 3.34140948 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgRh2 _chemical_formula_sum 'Y1 Mg1 Rh2' _cell_volume 67.93196119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000013 1 Rh Rh3 1 0.50000000 0.00000000 0.50000013 1 " Be2RhAu,agm002644007,0.3060887721912637,354.9492974866639,237.3755762304656,0.1407290718889465,"# generated using pymatgen data_Be2RhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99263555 _cell_length_b 3.99263555 _cell_length_c 3.99263555 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2RhAu _chemical_formula_sum 'Be2 Rh1 Au1' _cell_volume 45.00533630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 -0.50000000 1.50000000 -0.50000000 1 " Zr2NbIr,agm001143106,0.920095901211618,157.2758876783326,124.9058603523997,8.060329196055424,"# generated using pymatgen data_Zr2NbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30879533 _cell_length_b 3.30879533 _cell_length_c 6.72578164 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbIr _chemical_formula_sum 'Zr2 Nb1 Ir1' _cell_volume 73.63470833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76217997 1 Zr Zr1 1 0.00000000 0.00000000 0.23781998 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Ir Ir3 1 0.50000000 0.50000000 0.00000000 1 " SiCo2La,agm002317054,0.6044527150986366,205.1483347968501,151.00352580507644,3.64633356246444,"# generated using pymatgen data_LaCo2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99571814 _cell_length_b 3.99571675 _cell_length_c 9.77395412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCo2Si _chemical_formula_sum 'La2 Co4 Si2' _cell_volume 135.14202333 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.25000002 1 La La1 1 0.66666672 0.33333345 0.75000010 1 Co Co2 1 0.33333351 0.66666701 0.53338910 1 Co Co3 1 0.66666672 0.33333345 0.46661107 1 Co Co4 1 0.66666672 0.33333345 0.03338901 1 Co Co5 1 0.33333351 0.66666701 0.96661115 1 Si Si6 1 0.00000000 0.00000000 0.50000008 1 Si Si7 1 0.00000000 0.00000000 0.00000000 1 " LiMoPd6,agm003774806,0.2423218714114225,212.1858687026795,188.22315429993043,0.006174870771909,"# generated using pymatgen data_LiMoPd6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87186157 _cell_length_b 3.87186157 _cell_length_c 7.61067824 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoPd6 _chemical_formula_sum 'Li1 Mo1 Pd6' _cell_volume 114.09405228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.50000000 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 Pd Pd4 1 0.50000000 0.00000000 0.25354791 1 Pd Pd5 1 0.50000000 0.00000000 0.74645209 1 Pd Pd6 1 0.00000000 0.50000000 0.25354791 1 Pd Pd7 1 0.00000000 0.50000000 0.74645209 1 " LiMgZnRh,agm001367236,0.2370474837106584,264.1985828371284,183.1820065575289,0.0041713964575844,"# generated using pymatgen data_LiMgZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31713609 _cell_length_b 4.31713609 _cell_length_c 4.31713609 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgZnRh _chemical_formula_sum 'Li1 Mg1 Zn1 Rh1' _cell_volume 56.89475342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 -0.50000000 1.50000000 -0.50000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " MgAlSc2,agm001213667,0.2198547674717503,274.8545066268795,236.43353874890744,0.0012892151071734,"# generated using pymatgen data_MgSc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84450886 _cell_length_b 4.84450886 _cell_length_c 3.47226781 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Al _chemical_formula_sum 'Mg1 Sc2 Al1' _cell_volume 81.49157733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 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 0.49999986 1 " Ti4Mo3,agm003290251,1.31047264932458,212.74779743247905,175.48302807613044,19.17390423870169,"# generated using pymatgen data_Ti4Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93975316 _cell_length_b 6.93975243 _cell_length_c 6.93975316 _cell_angle_alpha 37.17042611 _cell_angle_beta 37.17045409 _cell_angle_gamma 37.17042611 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Mo3 _chemical_formula_sum 'Ti4 Mo3' _cell_volume 109.35154151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93054422 0.93054422 0.93054422 1 Ti Ti1 1 0.06945567 0.06945567 0.06945567 1 Ti Ti2 1 0.78888277 0.78888277 0.78888277 1 Ti Ti3 1 0.21111712 0.21111712 0.21111712 1 Mo Mo4 1 0.64409125 0.64409125 0.64409125 1 Mo Mo5 1 0.49999993 0.49999993 0.49999993 1 Mo Mo6 1 0.35590861 0.35590861 0.35590861 1 " HCoCr2Re,subst514038,0.5319785750215826,364.65198151798353,258.71400816258483,4.082854531388254,"# generated using pymatgen data_Cr2CoReH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70589595 _cell_length_b 3.70589595 _cell_length_c 3.54109366 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CoReH _chemical_formula_sum 'Cr2 Co1 Re1 H1' _cell_volume 48.63219337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 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 " SiZnY,agm003161202,0.3424418574186868,243.09118493733237,195.722982940712,0.2998712199956864,"# generated using pymatgen data_YZnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05683705 _cell_length_b 4.05683563 _cell_length_c 4.00294197 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZnSi _chemical_formula_sum 'Y1 Zn1 Si1' _cell_volume 57.05383637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.33333351 0.66666701 0.50000010 1 Si Si2 1 0.66666672 0.33333345 0.50000010 1 " VMoRe,agm001272836,0.3707915724740994,306.74334624455184,280.16415647242565,0.7505355237377285,"# generated using pymatgen data_VReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30022311 _cell_length_b 4.30022161 _cell_length_c 2.66899798 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReMo _chemical_formula_sum 'V1 Re1 Mo1' _cell_volume 42.74257207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33457872 1 Re Re1 1 0.00000000 0.00000000 0.00124834 1 Mo Mo2 1 0.33333351 0.66666701 0.66417359 1 " VNb2Mo,agm001149751,0.6703849175356053,249.0453677562008,214.20751909667896,6.91381190839872,"# generated using pymatgen data_Nb2VMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16154224 _cell_length_b 3.16154224 _cell_length_c 6.32771298 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VMo _chemical_formula_sum 'Nb2 V1 Mo1' _cell_volume 63.24770190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74803829 1 Nb Nb1 1 0.00000000 0.00000000 0.25196181 1 V V2 1 0.50000000 0.50000000 0.50000005 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Ti2GaRu3,agm003435705,0.2154890425124986,291.2176405086251,261.8338805717972,0.0009243244069867,"# generated using pymatgen data_Ti2GaRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04230539 _cell_length_b 3.04230539 _cell_length_c 9.00028933 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaRu3 _chemical_formula_sum 'Ti2 Ga1 Ru3' _cell_volume 83.30327665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82836392 1 Ti Ti1 1 0.50000000 0.50000000 0.17163615 1 Ga Ga2 1 0.50000000 0.50000000 0.50000003 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.66491834 1 Ru Ru5 1 0.00000000 0.00000000 0.33508169 1 " GaZrRh,agm001267857,0.8709294129550009,166.50381152937433,134.91632962829232,7.857730872010665,"# generated using pymatgen data_ZrGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35772245 _cell_length_b 4.35772093 _cell_length_c 2.99935500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaRh _chemical_formula_sum 'Zr1 Ga1 Rh1' _cell_volume 49.32617420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 1 Ga Ga1 1 0.66666672 0.33333345 0.00000000 1 Rh Rh2 1 0.33333351 0.66666701 0.00000000 1 " AlSiOs2,agm002135473,0.5832321699950576,223.8225985977597,173.6940947883309,3.748875644498966,"# generated using pymatgen data_AlSiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17794122 _cell_length_b 4.17794122 _cell_length_c 4.17794122 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiOs2 _chemical_formula_sum 'Al1 Si1 Os2' _cell_volume 51.56701324 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " Ru2ReIr,agm003165294,0.776051798181313,221.44226437929103,207.6473646152428,9.490866550680613,"# generated using pymatgen data_ReIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81305358 _cell_length_b 3.81305358 _cell_length_c 3.79380529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReIrRu2 _chemical_formula_sum 'Re1 Ir1 Ru2' _cell_volume 55.15956762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Ir Ir1 1 0.50000000 0.50000000 0.49999980 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " CaZnGe,agm001000718,0.4307969085516719,184.6732546567425,145.05284408959528,0.9227407241267864,"# generated using pymatgen data_CaZnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17280095 _cell_length_b 4.17279949 _cell_length_c 4.26409766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnGe _chemical_formula_sum 'Ca1 Zn1 Ge1' _cell_volume 64.30028654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.33333351 0.66666701 0.00000000 1 Ge Ge2 1 0.66666672 0.33333345 0.00000000 1 " NGaHf2,agm005117560,0.3235522324653131,348.2256198733017,229.2503984888093,0.2232310276955417,"# generated using pymatgen data_Hf2GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18929403 _cell_length_b 7.18929472 _cell_length_c 7.18929403 _cell_angle_alpha 25.51580825 _cell_angle_beta 25.51582192 _cell_angle_gamma 25.51580825 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaN _chemical_formula_sum 'Hf2 Ga1 N1' _cell_volume 60.69796254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93972009 0.93971640 0.93972009 1 Hf Hf1 1 0.72716132 0.72715847 0.72716132 1 Ga Ga2 1 0.50080860 0.50080663 0.50080860 1 N N3 1 0.33231433 0.33231303 0.33231433 1 " OTi,agm003201843,0.141274993956123,531.1520379640964,450.8519142250245,5.2868645695032266e-14,"# generated using pymatgen data_TiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95732627 _cell_length_b 4.95732453 _cell_length_c 2.83339949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiO _chemical_formula_sum 'Ti3 O3' _cell_volume 60.30221239 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.66666672 0.33333345 0.49999983 1 Ti Ti1 1 0.33333351 0.66666701 0.49999983 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.60528874 0.60528888 0.00000000 1 O O4 1 0.39471140 0.00000000 0.00000000 1 O O5 1 0.00000009 0.39471158 0.00000000 1 " YZrRu2,agm003186708,0.1482674219242866,222.7539780952461,197.46535783458023,8.808581282370703e-12,"# generated using pymatgen data_YZrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27835811 _cell_length_b 3.27835811 _cell_length_c 6.66431849 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrRu2 _chemical_formula_sum 'Y1 Zr1 Ru2' _cell_volume 71.62564211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.50000000 0.50000000 0.49999990 1 Ru Ru2 1 0.00000000 0.00000000 0.73113608 1 Ru Ru3 1 0.00000000 0.00000000 0.26886373 1 " MoW3,agm003190796,0.3382926984800048,252.9750895772461,236.7883313070122,0.3300217554818015,"# generated using pymatgen data_MoW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45073805 _cell_length_b 4.45073805 _cell_length_c 3.15269365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoW3 _chemical_formula_sum 'Mo1 W3' _cell_volume 62.45192648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.50000000 0.49999972 1 W W2 1 0.50000000 0.00000000 0.49999972 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " NbPdHf2,agm001216995,0.9337698235045004,164.3797760375726,144.08808257754092,9.495998513553698,"# generated using pymatgen data_Hf2NbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63058210 _cell_length_b 4.63058210 _cell_length_c 3.38583995 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbPd _chemical_formula_sum 'Hf2 Nb1 Pd1' _cell_volume 72.60016400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.50000000 0.50000000 0.50000014 1 Pd Pd3 1 0.00000000 0.00000000 0.50000014 1 " V2Ru,agm002245302,0.3707550567034617,333.5605033013591,309.0627438016068,0.8272776587871375,"# generated using pymatgen data_V2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93694954 _cell_length_b 4.93694954 _cell_length_c 4.93694954 _cell_angle_alpha 49.96905862 _cell_angle_beta 34.75465748 _cell_angle_gamma 34.75465748 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Ru _chemical_formula_sum 'V2 Ru1' _cell_volume 38.91614582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66966144 0.66966144 1 V V1 1 0.00000000 0.33033853 0.33033853 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 " Si6Ba,agm005404814,0.6237701239274482,286.83663333549515,119.832711787771,3.185006563702655,"# generated using pymatgen data_BaSi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81526802 _cell_length_b 5.81526802 _cell_length_c 5.81526802 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSi6 _chemical_formula_sum 'Ba1 Si6' _cell_volume 151.38655852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Si Si1 1 0.75000000 -0.50000000 0.25000000 1 Si Si2 1 0.50000000 0.25000000 0.25000000 1 Si Si3 1 0.25000000 0.25000000 -0.50000000 1 Si Si4 1 0.25000000 0.50000000 -0.25000000 1 Si Si5 1 0.50000000 -0.25000000 -0.25000000 1 Si Si6 1 0.75000000 -0.25000000 0.50000000 1 " Ti2SnTa,agm001115354,0.3850112119780103,246.42967384691053,211.281949433286,0.7185998655884877,"# generated using pymatgen data_TaTi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39075800 _cell_length_b 3.39075800 _cell_length_c 6.13408805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Sn _chemical_formula_sum 'Ta1 Ti2 Sn1' _cell_volume 70.52508126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.76406954 1 Ti Ti2 1 0.00000000 0.00000000 0.23593024 1 Sn Sn3 1 0.50000000 0.50000000 0.49999989 1 " La2Sb4,subst98553,0.4800967222270823,135.13253345481488,123.80481753065776,1.299232114187887,"# generated using pymatgen data_LaSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39507902 _cell_length_b 6.13956159 _cell_length_c 5.99662371 _cell_angle_alpha 75.07320963 _cell_angle_beta 53.34150488 _cell_angle_gamma 51.58514883 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSb2 _chemical_formula_sum 'La2 Sb4' _cell_volume 168.32436888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000101 0.24999838 0.24999894 1 La La1 1 -0.00000101 1.00000162 1.00000106 1 Sb Sb2 1 0.89795231 0.60205183 0.89795126 1 Sb Sb3 1 0.60204850 0.89794726 0.60204769 1 Sb Sb4 1 0.35204769 0.64794817 0.35204874 1 Sb Sb5 1 0.64795150 0.35205274 0.64795231 1 " Nb6Sn2Te2,subst1396817,0.980574446275544,184.08039504530677,149.73123749061983,10.776236484158469,"# generated using pymatgen data_Nb3SnTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86086043 _cell_length_b 5.86817042 _cell_length_c 7.77541692 _cell_angle_alpha 89.97449869 _cell_angle_beta 67.93409374 _cell_angle_gamma 59.99449404 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3SnTe _chemical_formula_sum 'Nb6 Sn2 Te2' _cell_volume 208.67956415 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43381887 0.99427434 0.41303932 1 Nb Nb1 1 0.99260031 0.71422119 0.06583815 1 Nb Nb2 1 0.50396196 0.20241049 0.06639368 1 Nb Nb3 1 0.99257085 0.20216721 0.06606812 1 Nb Nb4 1 0.43379076 0.48222146 0.41326915 1 Nb Nb5 1 0.92242778 0.99403058 0.41271347 1 Sn Sn6 1 0.92614025 0.49209298 0.41892071 1 Sn Sn7 1 0.50024398 0.70436048 0.06018559 1 Te Te8 1 0.04793106 0.93089365 0.73727707 1 Te Te9 1 0.37844020 0.26556862 0.74183073 1 " Zr2NbAu,agm001140606,0.65079909834676,190.08239339464023,158.77688854718167,4.735366980705901,"# generated using pymatgen data_Zr2NbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42604247 _cell_length_b 3.42604247 _cell_length_c 6.58393546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbAu _chemical_formula_sum 'Zr2 Nb1 Au1' _cell_volume 77.28070060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75457873 1 Zr Zr1 1 0.00000000 0.00000000 0.24542137 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000005 1 " BePFe2,agm002645088,0.2266013764484604,412.7387421990208,371.4411614011472,0.0037249228499068,"# generated using pymatgen data_BeFe2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70403019 _cell_length_b 3.70403019 _cell_length_c 3.70403019 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeFe2P _chemical_formula_sum 'Be1 Fe2 P1' _cell_volume 35.93424757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 -0.25000000 0.75000000 -0.25000000 1 Fe Fe2 1 -0.75000000 2.25000000 -0.75000000 1 P P3 1 -0.50000000 1.50000000 -0.50000000 1 " TiMoTa2,agm001116204,0.9822947671990608,203.1790258896832,166.75089260973644,12.03048209897186,"# generated using pymatgen data_Ta2TiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20425425 _cell_length_b 3.20425425 _cell_length_c 6.49759639 _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 66.71241605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76169426 1 Ta Ta1 1 0.00000000 0.00000000 0.23830555 1 Ti Ti2 1 0.50000000 0.50000000 0.49999990 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Ti2Cu,agm001850167,0.2973863514923714,270.49340657014466,224.10037139055305,0.1002248754649349,"# generated using pymatgen data_Ti2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73408526 _cell_length_b 5.73408526 _cell_length_c 5.73408526 _cell_angle_alpha 41.66649113 _cell_angle_beta 29.13045958 _cell_angle_gamma 29.13045958 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Cu _chemical_formula_sum 'Ti2 Cu1' _cell_volume 44.57601586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16141529 0.16141529 1 Ti Ti1 1 0.00000000 0.83858477 0.83858477 1 Cu Cu2 1 0.00000000 0.50000003 0.50000003 1 " Ir3Nb3,subst744348,1.160579183103992,168.2055083621077,130.96553546199402,12.235623089207047,"# generated using pymatgen data_NbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83125482 _cell_length_b 4.85090352 _cell_length_c 7.04903818 _cell_angle_alpha 75.62208128 _cell_angle_beta 90.00000524 _cell_angle_gamma 90.00001226 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbIr _chemical_formula_sum 'Nb3 Ir3' _cell_volume 93.78023408 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000064 0.24818581 0.33665331 1 Nb Nb1 1 0.99999900 -0.00000000 0.00000000 1 Nb Nb2 1 0.00000136 0.75181319 0.66334669 1 Ir Ir3 1 0.50000000 0.50000000 1.00000000 1 Ir Ir4 1 0.49999993 0.74254478 0.33241445 1 Ir Ir5 1 0.50000007 0.25745522 0.66758655 1 " Ti2NbRe,agm001116458,0.9314659045995628,214.4436709791713,165.07070780123254,10.902383583148843,"# generated using pymatgen data_Ti2NbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08393893 _cell_length_b 3.08393893 _cell_length_c 6.68861946 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbRe _chemical_formula_sum 'Ti2 Nb1 Re1' _cell_volume 63.61331503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77599061 1 Ti Ti1 1 0.00000000 0.00000000 0.22400957 1 Nb Nb2 1 0.50000000 0.50000000 0.50000009 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Mg2Ni3Ga,agm003435662,0.2580319416819818,205.68456093779625,148.60518259876338,0.0124733866563007,"# generated using pymatgen data_Mg2GaNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98461515 _cell_length_b 4.98461624 _cell_length_c 4.98461515 _cell_angle_alpha 57.99342888 _cell_angle_beta 57.99339144 _cell_angle_gamma 57.99342888 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2GaNi3 _chemical_formula_sum 'Mg2 Ga1 Ni3' _cell_volume 83.54386180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34382465 0.34382465 0.34382465 1 Mg Mg1 1 0.70377787 0.70377787 0.70377787 1 Ga Ga2 1 -0.08082740 -0.08082740 -0.08082740 1 Ni Ni3 1 0.34360219 -0.15397906 0.34360219 1 Ni Ni4 1 0.34360238 0.34360225 -0.15397930 1 Ni Ni5 1 -0.15397930 0.34360225 0.34360238 1 " Be5Rh,agm002138531,0.4501189010680613,592.1407926106225,461.9091240331858,3.640467270423604,"# generated using pymatgen data_Be5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18028773 _cell_length_b 4.18028773 _cell_length_c 4.18028773 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be5Rh _chemical_formula_sum 'Be5 Rh1' _cell_volume 51.65394886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Be Be1 1 -0.37490030 1.62509970 -0.37490030 1 Be Be2 1 -0.37490030 1.12470090 -0.37490030 1 Be Be3 1 -0.37490030 1.62509970 -0.87529910 1 Be Be4 1 -0.87529910 1.62509970 -0.37490030 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " TiTaOs2,agm001229172,0.7515992041050448,212.57825046771904,182.8918279737877,7.814084246240787,"# generated using pymatgen data_TaTiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40363545 _cell_length_b 4.40363545 _cell_length_c 3.10495932 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiOs2 _chemical_formula_sum 'Ta1 Ti1 Os2' _cell_volume 60.21138734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Ti Ti1 1 0.00000000 0.00000000 0.49999986 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 " P4Cu2Ba,agm002178114,0.5482591209463551,307.04085982824967,196.312081866498,3.452996961010407,"# generated using pymatgen data_Ba(CuP2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54424887 _cell_length_b 5.54424887 _cell_length_c 5.54424887 _cell_angle_alpha 114.37117589 _cell_angle_beta 72.92178559 _cell_angle_gamma 72.92178559 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(CuP2)2 _chemical_formula_sum 'Ba1 Cu2 P4' _cell_volume 130.46572974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 -0.50000000 0.75000022 0.25000022 1 Cu Cu2 1 0.50000000 0.25000022 -0.24999978 1 P P3 1 -0.23975200 0.73975255 0.50000055 1 P P4 1 -0.23975200 0.50000000 -0.26024800 1 P P5 1 0.23975200 0.50000055 0.26024855 1 P P6 1 0.23975200 0.26024800 -0.50000000 1 " ScZn2Zr,agm001224340,0.3471128419993582,210.90402714221509,172.40776118069945,0.292283219438922,"# generated using pymatgen data_ZrScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63390427 _cell_length_b 4.63390427 _cell_length_c 3.33382536 _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 71.58746117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.50000000 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " PNiSr,agm002305622,0.293370165996427,284.9433294055304,239.82494777815327,0.0933761244784454,"# generated using pymatgen data_SrNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87524778 _cell_length_b 3.87524642 _cell_length_c 4.44766063 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNiP _chemical_formula_sum 'Sr1 Ni1 P1' _cell_volume 57.84436029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.33333351 0.66666701 0.50000009 1 P P2 1 0.66666672 0.33333345 0.50000009 1 " Li4NaCa,agm001178153,0.211149657726099,266.327736304576,223.5247847262292,0.0004943076786825,"# generated using pymatgen data_NaLi4Ca _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07278083 _cell_length_b 6.07278083 _cell_length_c 6.07278083 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLi4Ca _chemical_formula_sum 'Na1 Li4 Ca1' _cell_volume 158.36084986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 -0.87417950 1.62472650 -0.37527350 1 Li Li2 1 -0.37527350 1.12582050 -0.37527350 1 Li Li3 1 -0.37527350 1.62472650 -0.87417950 1 Li Li4 1 -0.37527350 1.62472650 -0.37527350 1 Ca Ca5 1 -0.75000000 2.25000000 -0.75000000 1 " RuRh2Pt,agm003186666,0.4670170113714897,230.41647964614964,210.1511212416587,1.9561308037195135,"# generated using pymatgen data_RuPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68637815 _cell_length_b 2.68637815 _cell_length_c 7.67508446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPtRh2 _chemical_formula_sum 'Ru1 Pt1 Rh2' _cell_volume 55.38822621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.50000000 0.50000000 0.00000000 1 Pt Pt1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76093202 1 Rh Rh3 1 0.00000000 0.00000000 0.23906798 1 " SiTiZr,agm002242672,0.4430269133876487,298.256192675678,257.6656114226683,1.8803095441191464,"# generated using pymatgen data_ZrTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80935932 _cell_length_b 7.80935932 _cell_length_c 7.80935932 _cell_angle_alpha 39.48373158 _cell_angle_beta 27.63720153 _cell_angle_gamma 27.63720153 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiSi _chemical_formula_sum 'Zr2 Ti2 Si2' _cell_volume 102.29278974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67930047 0.67930047 1 Zr Zr1 1 0.00000000 0.32069937 0.32069937 1 Ti Ti2 1 -0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.50000000 0.00000000 -0.50000000 1 Si Si4 1 0.00000000 0.13045716 0.13045716 1 Si Si5 1 0.00000000 0.86954269 0.86954269 1 " MoTcW,agm003159857,1.2999981831360492,186.7584433549852,163.69349549588443,17.595694826486046,"# generated using pymatgen data_TcMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38048395 _cell_length_b 4.38048242 _cell_length_c 2.72551083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoW _chemical_formula_sum 'Tc1 Mo1 W1' _cell_volume 45.29210740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34491284 1 Mo Mo1 1 0.66666672 0.33333345 0.98719612 1 W W2 1 0.33333351 0.66666701 0.66789265 1 " Mg3Sc,agm001280839,0.212502308651763,247.58620202554465,205.69905794362245,0.0005285081571415,"# generated using pymatgen data_Mg3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99642630 _cell_length_b 4.99642630 _cell_length_c 4.99642630 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Sc _chemical_formula_sum 'Mg3 Sc1' _cell_volume 88.19895884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Mg Mg1 1 -0.25000000 0.75000000 -0.25000000 1 Mg Mg2 1 -0.50000000 1.50000000 -0.50000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " SiPNi5,agm002242162,0.2305125106720631,293.46281448630714,230.5659189253329,0.0031950453669904,"# generated using pymatgen data_SiNi5P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55268993 _cell_length_b 3.55268993 _cell_length_c 6.01619618 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiNi5P _chemical_formula_sum 'Si1 Ni5 P1' _cell_volume 75.93405605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.50000000 0.28075988 1 Ni Ni2 1 0.00000000 0.50000000 0.71923988 1 Ni Ni3 1 0.50000000 0.00000000 0.28075988 1 Ni Ni4 1 0.50000000 0.00000000 0.71923988 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.00000000 0.00000000 0.49999988 1 " ScZnIn,agm003142944,0.1347320802330709,229.0917077232884,197.00488731844936,6.126569927063935e-18,"# generated using pymatgen data_ScZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46798499 _cell_length_b 4.46798343 _cell_length_c 6.77422033 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnIn _chemical_formula_sum 'Sc2 Zn2 In2' _cell_volume 117.11517135 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.52230279 1 Sc Sc1 1 0.00000000 0.00000000 0.02230272 1 Zn Zn2 1 0.33333351 0.66666701 0.71554517 1 Zn Zn3 1 0.66666672 0.33333345 0.21554510 1 In In4 1 0.66666672 0.33333345 0.79717043 1 In In5 1 0.33333351 0.66666701 0.29717037 1 " RuTa2Re,agm003192942,0.8128750611635447,186.7764890001356,170.80046006656735,8.624839428987851,"# generated using pymatgen data_Ta2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44032701 _cell_length_b 4.44032701 _cell_length_c 3.18688042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReRu _chemical_formula_sum 'Ta2 Re1 Ru1' _cell_volume 62.83414055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.49999972 1 Ru Ru3 1 0.00000000 0.00000000 0.49999972 1 " ScZr3,agm003187563,1.1934940971330732,159.69866982768585,137.3809058704537,13.239050291839504,"# generated using pymatgen data_Zr3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14376030 _cell_length_b 3.14376030 _cell_length_c 9.10257247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Sc _chemical_formula_sum 'Zr3 Sc1' _cell_volume 89.96280671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.50000000 0.50000000 0.25494130 1 Zr Zr2 1 0.50000000 0.50000000 0.74505873 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " Zr2NbHg,agm001150091,0.7210861018699286,182.56109089836855,152.4687650686261,5.918460824166316,"# generated using pymatgen data_Zr2NbHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49788728 _cell_length_b 3.49788728 _cell_length_c 6.58028851 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbHg _chemical_formula_sum 'Zr2 Nb1 Hg1' _cell_volume 80.51124729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76384247 1 Zr Zr1 1 0.00000000 0.00000000 0.23615737 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.49999995 1 " Hf4Ir2Nb6,subst484506,0.4971285866180148,209.0698613072861,177.5074329109079,2.1550466220367035,"# generated using pymatgen data_Hf2Nb3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40183920 _cell_length_b 5.40183921 _cell_length_c 8.79723369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Nb3Ir _chemical_formula_sum 'Hf4 Nb6 Ir2' _cell_volume 222.31054601 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44266075 1 Hf Hf1 1 0.66666700 0.33333300 0.55733925 1 Hf Hf2 1 0.66666700 0.33333300 0.94266075 1 Hf Hf3 1 0.33333300 0.66666700 0.05733925 1 Nb Nb4 1 0.83095708 0.16904292 0.25000000 1 Nb Nb5 1 0.83095708 0.66191517 0.25000000 1 Nb Nb6 1 0.33808583 0.16904292 0.25000000 1 Nb Nb7 1 0.16904392 0.83095708 0.75000000 1 Nb Nb8 1 0.16904292 0.33808583 0.75000000 1 Nb Nb9 1 0.66191417 0.83095708 0.75000000 1 Ir Ir10 1 0.00000000 1.00000000 0.50000000 1 Ir Ir11 1 1.00000000 1.00000000 1.00000000 1 " GeRhHf,agm001258976,1.2766662134383122,142.86586119722082,117.16467995913546,12.392300351392503,"# generated using pymatgen data_HfGeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29509010 _cell_length_b 4.29508859 _cell_length_c 3.02947737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGeRh _chemical_formula_sum 'Hf1 Ge1 Rh1' _cell_volume 48.39970322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Ge Ge1 1 0.33333351 0.66666701 0.00000000 1 Rh Rh2 1 0.66666672 0.33333345 0.00000000 1 " Rh7Ta,agm002352120,0.3667192182473733,262.26260208854416,250.6162638625045,0.6238126265972789,"# generated using pymatgen data_TaRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39734809 _cell_length_b 5.39734809 _cell_length_c 5.39734809 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRh7 _chemical_formula_sum 'Ta1 Rh7' _cell_volume 111.17990164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " Al2RhTa,agm003191225,0.2305470888799342,279.7910658593072,219.9532472641204,0.0030564138488239,"# generated using pymatgen data_TaAl2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91029684 _cell_length_b 2.91029684 _cell_length_c 6.93864533 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAl2Rh _chemical_formula_sum 'Ta1 Al2 Rh1' _cell_volume 58.76913052 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Al Al1 1 0.00000000 0.00000000 0.78233885 1 Al Al2 1 0.00000000 0.00000000 0.21766107 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Hf2NbNi,subst1668810,0.9754746378381272,145.59343127676348,113.82734707718492,8.13682938218663,"# generated using pymatgen data_Hf2NbNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21051626 _cell_length_b 3.21051626 _cell_length_c 6.75544375 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbNi _chemical_formula_sum 'Hf2 Nb1 Ni1' _cell_volume 69.63116001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Hf Hf2 1 0.00000000 0.00000000 0.76820490 1 Hf Hf3 1 0.00000000 0.00000000 0.23179510 1 " MgPd3,agm001828890,0.2773257999687653,181.4682226824605,160.25095732858293,0.0336149076585556,"# generated using pymatgen data_MgPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90288723 _cell_length_b 3.90288723 _cell_length_c 3.90288723 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd3 _chemical_formula_sum 'Mg1 Pd3' _cell_volume 59.45084197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.50000000 1 Pd Pd3 1 0.50000000 0.00000000 0.00000000 1 " CrV8,subst2351514,1.4354672504810464,232.47333144654044,186.0386743349221,22.750373186039543,"# generated using pymatgen data_V8Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93425398 _cell_length_b 6.42443020 _cell_length_c 6.42443020 _cell_angle_alpha 86.96301167 _cell_angle_beta 76.69882833 _cell_angle_gamma 76.69882833 _symmetry_Int_Tables_number 1 _chemical_formula_structural V8Cr _chemical_formula_sum 'V8 Cr1' _cell_volume 114.69594837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66279525 -0.00001390 0.67434776 1 V V1 1 0.33720475 0.00001390 0.32565224 1 V V2 1 0.33332840 0.66655581 0.66655581 1 V V3 1 0.66279625 0.67434776 -0.00001390 1 V V4 1 -0.00000000 0.66657478 0.33342522 1 V V5 1 0.33720375 0.32565224 0.00001390 1 V V6 1 0.66667160 0.33344419 0.33344419 1 V V7 1 -0.00000000 0.33342522 0.66657478 1 Cr Cr8 1 0.00000000 0.00000000 0.00000000 1 " ZrLu,agm002194391,0.8809881763658519,133.4962816606377,110.08662614946692,6.54777965638654,"# generated using pymatgen data_LuZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30738560 _cell_length_b 3.30738444 _cell_length_c 5.19237049 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZr _chemical_formula_sum 'Lu1 Zr1' _cell_volume 49.18874748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Zr Zr1 1 0.33333351 0.66666701 0.00000000 1 " TiTa2Re,agm001229169,0.805402131923914,223.31169881825645,186.75937637125563,9.290113839531438,"# generated using pymatgen data_Ta2TiRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52776720 _cell_length_b 4.52776720 _cell_length_c 3.16260011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiRe _chemical_formula_sum 'Ta2 Ti1 Re1' _cell_volume 64.83543951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 " Tc5Rh,agm003204141,0.6453764372268093,264.0632714571431,247.6574556135025,7.191140605721917,"# generated using pymatgen data_Tc5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73851361 _cell_length_b 4.73851195 _cell_length_c 4.28609454 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc5Rh _chemical_formula_sum 'Tc5 Rh1' _cell_volume 83.34440302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33348670 0.33348679 0.00000000 1 Tc Tc1 1 0.00000013 0.66651367 0.00000000 1 Tc Tc2 1 0.66651340 0.00000000 0.00000000 1 Tc Tc3 1 0.66666672 0.33333345 0.50000022 1 Tc Tc4 1 0.33333351 0.66666701 0.50000022 1 Rh Rh5 1 0.00000000 0.00000000 0.50000022 1 " Si2Ni3Y,agm002186346,0.4291870963178357,275.6238604281719,214.89904946953325,1.3414314697438674,"# generated using pymatgen data_YSi2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10378241 _cell_length_b 5.10378062 _cell_length_c 3.60117783 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSi2Ni3 _chemical_formula_sum 'Y1 Si2 Ni3' _cell_volume 81.23801414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.33333351 0.66666701 0.00000000 1 Si Si2 1 0.66666672 0.33333345 0.00000000 1 Ni Ni3 1 0.00000012 0.50000023 0.49999986 1 Ni Ni4 1 0.50000000 0.00000000 0.49999986 1 Ni Ni5 1 0.50000012 0.50000023 0.49999986 1 " NiGeRh,agm002168208,0.4216141185678106,186.47576117414664,126.76971301734632,0.7224726945279095,"# generated using pymatgen data_NiGeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52399371 _cell_length_b 3.52399371 _cell_length_c 6.19003238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiGeRh _chemical_formula_sum 'Ni2 Ge2 Rh2' _cell_volume 76.87111292 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 0.50000000 0.00000000 0.25736354 1 Ge Ge3 1 0.00000000 0.50000000 0.74263634 1 Rh Rh4 1 0.50000000 0.00000000 0.64731002 1 Rh Rh5 1 0.00000000 0.50000000 0.35268986 1 " HfMo2Zr,subst1675991,1.7976857534277562,149.948550296496,123.77631787171276,19.143590487432153,"# generated using pymatgen data_HfZrMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29244309 _cell_length_b 3.29244309 _cell_length_c 6.58677179 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrMo2 _chemical_formula_sum 'Hf1 Zr1 Mo2' _cell_volume 71.40180192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75022565 1 Mo Mo1 1 0.00000000 0.00000000 0.24977435 1 Hf Hf2 1 0.50000000 0.50000000 0.50000000 1 Zr Zr3 1 0.50000000 0.50000000 0.00000000 1 " MgSiNi,agm002221216,0.3503663677964191,289.9035177886205,230.6340973055857,0.4187018469116075,"# generated using pymatgen data_MgSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84575303 _cell_length_b 3.84575303 _cell_length_c 6.00229750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiNi _chemical_formula_sum 'Mg2 Si2 Ni2' _cell_volume 88.77287763 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32909243 1 Mg Mg1 1 0.50000000 0.00000000 0.67090783 1 Si Si2 1 0.00000000 0.50000000 0.78852931 1 Si Si3 1 0.50000000 0.00000000 0.21147089 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Ni Ni5 1 0.50000000 0.50000000 0.00000000 1 " Mn2NbTi3,subst2319732,0.6397881604819151,257.4019258106854,211.06473249499496,6.006005384124856,"# generated using pymatgen data_Ti3Mn2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96134984 _cell_length_b 2.96134984 _cell_length_c 9.69286061 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn2Nb _chemical_formula_sum 'Ti3 Mn2 Nb1' _cell_volume 85.00244139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.70370962 1 Ti Ti2 1 0.00000000 0.00000000 0.29629038 1 Mn Mn3 1 0.50000000 0.50000000 0.84502666 1 Mn Mn4 1 0.50000000 0.50000000 0.15497334 1 Nb Nb5 1 0.50000000 0.50000000 0.50000000 1 " Be4TcOs,agm003202360,0.4398286402267006,415.8788281991289,308.2761187773066,2.175335996039254,"# generated using pymatgen data_Be4TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31903994 _cell_length_b 4.31903994 _cell_length_c 4.31903994 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4TcOs _chemical_formula_sum 'Be4 Tc1 Os1' _cell_volume 56.97005818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62533020 1.37466980 -0.12400940 1 Be Be1 1 -0.62533020 1.87599060 -0.62533020 1 Be Be2 1 -0.12400940 1.37466980 -0.62533020 1 Be Be3 1 -0.62533020 1.37466980 -0.62533020 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Os Os5 1 -0.25000000 0.75000000 -0.25000000 1 " LiRuRhTa,agm001311555,0.267316098588563,242.80426477549997,201.4273636899848,0.0270001851879352,"# generated using pymatgen data_LiTaRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27596154 _cell_length_b 4.27596154 _cell_length_c 4.27596154 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaRuRh _chemical_formula_sum 'Li1 Ta1 Ru1 Rh1' _cell_volume 55.28233443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " LiGaNbOs,agm001361145,0.5094360439915188,249.4200779620649,207.43308368006151,2.775349567947495,"# generated using pymatgen data_LiNbGaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32117055 _cell_length_b 4.32117055 _cell_length_c 4.32117055 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbGaOs _chemical_formula_sum 'Li1 Nb1 Ga1 Os1' _cell_volume 57.05441079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " Cr2MoRe,agm003176930,0.8657492662372115,267.80995684548134,238.81653215623757,13.687085405357584,"# generated using pymatgen data_Cr2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20233856 _cell_length_b 4.20233856 _cell_length_c 2.96592231 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2ReMo _chemical_formula_sum 'Cr2 Re1 Mo1' _cell_volume 52.37714801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.00000000 0.00000000 0.50000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " Mo6Os4Rh2,subst108985,0.6802271368638467,221.31039107049656,201.49386612546343,6.742736303918138,"# generated using pymatgen data_Mo3Os2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74097096 _cell_length_b 4.76437240 _cell_length_c 13.34213050 _cell_angle_alpha 89.99997790 _cell_angle_beta 90.00000410 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Os2Rh _chemical_formula_sum 'Mo6 Os4 Rh2' _cell_volume 174.23496732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99609496 0.75000019 1 Mo Mo1 1 -0.00000000 0.33976248 0.91777902 1 Mo Mo2 1 -0.00000000 0.66023736 0.41777931 1 Mo Mo3 1 0.00000000 0.66023752 0.08222098 1 Mo Mo4 1 1.00000000 0.00390604 0.24999981 1 Mo Mo5 1 1.00000000 0.33976165 0.58222069 1 Os Os6 1 0.50000000 0.83903775 0.91561304 1 Os Os7 1 0.50000000 0.83903757 0.58438685 1 Os Os8 1 0.50000000 0.16096325 0.08438696 1 Os Os9 1 0.50000000 0.16096243 0.41561315 1 Rh Rh10 1 0.50000000 0.49107588 0.74999975 1 Rh Rh11 1 0.50000000 0.50892412 0.25000025 1 " ScRh2Hf,agm001145137,0.4391881271056904,188.8906941696673,166.01596701091725,1.1610002303942573,"# generated using pymatgen data_HfScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18928648 _cell_length_b 3.18928648 _cell_length_c 6.54433293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScRh2 _chemical_formula_sum 'Hf1 Sc1 Rh2' _cell_volume 66.56599792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.75468334 1 Rh Rh3 1 0.00000000 0.00000000 0.24531666 1 " Ir4Ru4Tc4,subst2308455,0.7285961413990706,236.40982472716948,226.13767530384928,8.947971411198838,"# generated using pymatgen data_TcIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80466910 _cell_length_b 5.38387763 _cell_length_c 8.07467334 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcIrRu _chemical_formula_sum 'Tc4 Ir4 Ru4' _cell_volume 165.40058207 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.37973914 0.91798995 1 Tc Tc1 1 0.25000000 0.12026086 0.41798995 1 Tc Tc2 1 0.25000000 0.62026086 0.08201005 1 Tc Tc3 1 0.75000000 0.87973914 0.58201005 1 Ir Ir4 1 0.75000000 0.87301766 0.91529198 1 Ir Ir5 1 0.25000000 0.62698234 0.41529198 1 Ir Ir6 1 0.25000000 0.12698234 0.08470802 1 Ir Ir7 1 0.75000000 0.37301766 0.58470802 1 Ru Ru8 1 0.75000000 0.37586544 0.24695358 1 Ru Ru9 1 0.25000000 0.12413456 0.74695358 1 Ru Ru10 1 0.25000000 0.62413456 0.75304642 1 Ru Ru11 1 0.75000000 0.87586544 0.25304642 1 " LiBePd2,agm002693387,0.1520327831405623,398.0374404156013,276.5334070130449,1.4180368650576355e-10,"# generated using pymatgen data_LiBePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01451339 _cell_length_b 4.01451339 _cell_length_c 4.01451339 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBePd2 _chemical_formula_sum 'Li1 Be1 Pd2' _cell_volume 45.74922426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.50000000 0.50000000 0.50000000 1 Pd Pd2 1 0.75000000 0.75000000 0.75000000 1 Pd Pd3 1 0.25000000 0.25000000 0.25000000 1 " Be2P2Y,agm002201290,0.2792091127205712,414.65716108561617,315.8116248840001,0.0717061382956666,"# generated using pymatgen data_Y(BeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70318898 _cell_length_b 3.70318769 _cell_length_c 6.34344052 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(BeP)2 _chemical_formula_sum 'Y1 Be2 P2' _cell_volume 75.33677985 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.33333351 0.66666701 0.63681536 1 Be Be2 1 0.66666672 0.33333345 0.36318493 1 P P3 1 0.33333351 0.66666701 0.28475627 1 P P4 1 0.66666672 0.33333345 0.71524402 1 " CrRe,agm003163891,0.797534818978421,266.1418519697458,219.52353422955488,10.702160342593194,"# generated using pymatgen data_CrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89358807 _cell_length_b 2.89358807 _cell_length_c 6.15619254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe _chemical_formula_sum 'Cr2 Re2' _cell_volume 51.54488857 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.90104755 1 Cr Cr1 1 0.00000000 0.50000000 0.09895245 1 Re Re2 1 0.50000000 0.00000000 0.36077055 1 Re Re3 1 0.00000000 0.50000000 0.63922950 1 " H4CuRh3,agm003556878,0.8015145660392147,458.2399218367154,278.4323534487982,13.811315704844905,"# generated using pymatgen data_CuH4Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95004380 _cell_length_b 3.95004380 _cell_length_c 3.95004380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH4Rh3 _chemical_formula_sum 'Cu1 H4 Rh3' _cell_volume 61.63192523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.50000000 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 0.50000000 0.50000000 1 Rh Rh5 1 0.00000000 0.50000000 0.50000000 1 Rh Rh6 1 0.50000000 0.00000000 0.50000000 1 Rh Rh7 1 0.50000000 0.50000000 0.00000000 1 " HfNb2Sb,subst1672374,0.7653833411074532,161.8197276929849,56.78045002715119,2.5459057473132822,"# generated using pymatgen data_HfNb2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44051882 _cell_length_b 4.12787685 _cell_length_c 4.12787685 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Sb _chemical_formula_sum 'Hf1 Nb2 Sb1' _cell_volume 75.66363099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.50000000 0.50000000 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Nb Nb2 1 0.00000000 0.50000000 0.00000000 1 Hf Hf3 1 0.50000000 0.00000000 0.00000000 1 " Mg2TiIn,agm001213496,0.1465998248622616,258.8275287379983,227.47664290922825,2.9711991484222015e-12,"# generated using pymatgen data_Mg2TiIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21259507 _cell_length_b 4.21259507 _cell_length_c 4.39433906 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2TiIn _chemical_formula_sum 'Mg2 Ti1 In1' _cell_volume 77.98175313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.50000000 0.50000000 0.50000010 1 In In3 1 0.00000000 0.00000000 0.50000010 1 " Ti2Rh,agm003160746,0.2061298513120715,305.3005169450493,268.4791029981802,0.0003283436209451,"# generated using pymatgen data_Ti2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29219436 _cell_length_b 5.29219436 _cell_length_c 5.29219436 _cell_angle_alpha 47.87902222 _cell_angle_beta 33.34779181 _cell_angle_gamma 33.34779181 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Rh _chemical_formula_sum 'Ti2 Rh1' _cell_volume 44.61032887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33800821 0.33800821 1 Ti Ti1 1 0.00000000 0.66199182 0.66199182 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " AlZrPd,agm001272127,0.8557518668817857,181.18116214610853,134.95918882771326,7.620438298515149,"# generated using pymatgen data_ZrAlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45711516 _cell_length_b 4.45711360 _cell_length_c 2.95459044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlPd _chemical_formula_sum 'Zr1 Al1 Pd1' _cell_volume 50.83179290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000030 1 Al Al1 1 0.33333351 0.66666701 0.00000000 1 Pd Pd2 1 0.66666672 0.33333345 0.00000000 1 " Ru6V2,subst219544,10.18966491963756,84.2743740800014,14.74831107052535,14.850802521400778,"# generated using pymatgen data_VRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38495761 _cell_length_b 5.38495761 _cell_length_c 4.21791941 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRu3 _chemical_formula_sum 'V2 Ru6' _cell_volume 105.92378401 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.25000000 1 V V1 1 0.66666700 0.33333300 0.75000000 1 Ru Ru2 1 0.83084841 0.66169682 0.25000000 1 Ru Ru3 1 0.16915159 0.83084841 0.75000000 1 Ru Ru4 1 0.66169682 0.83084841 0.75000000 1 Ru Ru5 1 0.33830318 0.16915159 0.25000000 1 Ru Ru6 1 0.83084841 0.16915159 0.25000000 1 Ru Ru7 1 0.16915159 0.33830318 0.75000000 1 " LiN2Tc,agm002845045,1.349378707028332,390.187240700463,232.9112635521767,26.90164833719805,"# generated using pymatgen data_LiTcN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57746860 _cell_length_b 5.57746860 _cell_length_c 5.57746860 _cell_angle_alpha 71.06700687 _cell_angle_beta 48.52974970 _cell_angle_gamma 48.52974970 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTcN2 _chemical_formula_sum 'Li2 Tc2 N4' _cell_volume 95.38187695 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 -0.24999995 1 Li Li1 1 0.00000000 0.50000015 0.50000015 1 Tc Tc2 1 -0.50000000 0.75000005 0.25000005 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 -0.54456770 0.66956780 0.62500010 1 N N5 1 0.54456760 0.08043235 -0.87500005 1 N N6 1 0.04456770 0.87500020 0.33043250 1 N N7 1 -0.04456760 0.37500005 -0.08043235 1 " Re2W2Zr2,subst2158947,0.4935238821388567,208.29990961880017,190.732198720796,2.2451492049914874,"# generated using pymatgen data_ZrReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29841241 _cell_length_b 5.29918916 _cell_length_c 5.29911676 _cell_angle_alpha 90.62291960 _cell_angle_beta 119.69850141 _cell_angle_gamma 119.59352959 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrReW _chemical_formula_sum 'Zr2 Re2 W2' _cell_volume 105.75488615 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999205 0.12285950 0.87285750 1 Zr Zr1 1 0.75000795 0.87714050 0.12714250 1 Re Re2 1 0.00000000 0.50000000 0.50000000 1 Re Re3 1 0.50000000 0.00000000 0.50000000 1 W W4 1 0.50000000 0.50000000 0.50000000 1 W W5 1 -0.00000000 0.50000000 0.00000000 1 " HTiNi2Ru,agm001640888,0.2522869324608688,380.425409495648,272.07374974328866,0.016586015659145,"# generated using pymatgen data_TiNi2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62434528 _cell_length_b 3.62434528 _cell_length_c 3.85512909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNi2HRu _chemical_formula_sum 'Ti1 Ni2 H1 Ru1' _cell_volume 50.64050828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999981 1 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.49999981 1 " Ni5Mo,agm003203952,0.2516194900431617,273.372063256426,249.9041818524753,0.014641595264386,"# generated using pymatgen data_Ni5Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35311543 _cell_length_b 4.35311391 _cell_length_c 4.05265035 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni5Mo _chemical_formula_sum 'Ni5 Mo1' _cell_volume 66.50739422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65676040 0.00000000 0.00000000 1 Ni Ni1 1 0.34323973 0.34323986 0.00000000 1 Ni Ni2 1 0.00000016 0.65676072 0.00000000 1 Ni Ni3 1 0.66666672 0.33333345 0.50000000 1 Ni Ni4 1 0.33333351 0.66666701 0.50000000 1 Mo Mo5 1 0.00000000 0.00000000 0.50000000 1 " Zr2NbTl,agm001146829,0.760538365977569,173.57457537029586,143.74634449306134,6.316873243270752,"# generated using pymatgen data_Zr2NbTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54475015 _cell_length_b 3.54475015 _cell_length_c 6.63184116 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbTl _chemical_formula_sum 'Zr2 Nb1 Tl1' _cell_volume 83.33076624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76937876 1 Zr Zr1 1 0.00000000 0.00000000 0.23062097 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Tl Tl3 1 0.50000000 0.50000000 0.49999989 1 " Al5TiCo,agm002134289,0.2284891889896252,343.8296186392302,304.77437824601924,0.0035813889384994,"# generated using pymatgen data_TiAl5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01588720 _cell_length_b 4.01588720 _cell_length_c 6.50039213 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl5Co _chemical_formula_sum 'Ti1 Al5 Co1' _cell_volume 104.83409918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.29933513 1 Al Al2 1 0.00000000 0.50000000 0.70066493 1 Al Al3 1 0.50000000 0.00000000 0.29933513 1 Al Al4 1 0.50000000 0.00000000 0.70066493 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 " Ru2SnLu,agm003187339,0.4205207019003987,182.94500169747192,164.35038725982662,0.9216302975767806,"# generated using pymatgen data_LuSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56722549 _cell_length_b 4.56722549 _cell_length_c 4.56722549 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSnRu2 _chemical_formula_sum 'Lu1 Sn1 Ru2' _cell_volume 67.36624853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sn Sn1 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 " V6GeAs,agm003762167,0.6323166513670824,322.17212722172087,297.61606553910235,8.163662052733885,"# generated using pymatgen data_V6GeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68924403 _cell_length_b 4.68924403 _cell_length_c 4.68924403 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6GeAs _chemical_formula_sum 'V6 Ge1 As1' _cell_volume 103.11183218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25435680 1 V V1 1 0.74564320 0.00000000 0.50000000 1 V V2 1 0.50000000 0.25435680 0.00000000 1 V V3 1 0.25435680 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.74564320 1 V V5 1 0.50000000 0.74564320 0.00000000 1 Ge Ge6 1 0.00000000 0.00000000 0.00000000 1 As As7 1 0.50000000 0.50000000 0.50000000 1 " Be2RhPt,agm003186341,0.1581237417818859,441.3091202422636,297.49304981062147,3.7203732718195036e-09,"# generated using pymatgen data_Be2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92505394 _cell_length_b 3.92505394 _cell_length_c 2.78952406 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PtRh _chemical_formula_sum 'Be2 Pt1 Rh1' _cell_volume 42.97554265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt2 1 0.50000000 0.50000000 0.49999986 1 Rh Rh3 1 0.00000000 0.00000000 0.49999986 1 " Sc2FeIn,agm003178213,0.192740457964653,253.036659724246,205.6217714272872,3.698256646407474e-05,"# generated using pymatgen data_Sc2InFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17715191 _cell_length_b 3.17715191 _cell_length_c 7.13971802 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InFe _chemical_formula_sum 'Sc2 In1 Fe1' _cell_volume 72.07041472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.29534529 1 Sc Sc1 1 0.00000000 0.00000000 0.70465458 1 In In2 1 0.50000000 0.50000000 0.00000000 1 Fe Fe3 1 0.50000000 0.50000000 0.49999991 1 " ScZrRhPt,agm001302200,1.4462138936884343,107.31329941696012,73.12386848084502,9.137510555864443,"# generated using pymatgen data_ZrScPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61005692 _cell_length_b 4.61005692 _cell_length_c 4.61005692 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScPtRh _chemical_formula_sum 'Zr1 Sc1 Pt1 Rh1' _cell_volume 69.27935990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Pt Pt2 1 0.25000000 0.25000000 0.25000000 1 Rh Rh3 1 0.75000000 0.75000000 0.75000000 1 " Al6ZrNb,agm003260596,0.1499865005793034,350.4854527450857,308.6020649648016,4.423658909391579e-11,"# generated using pymatgen data_ZrNbAl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87120433 _cell_length_b 3.87120433 _cell_length_c 8.77219161 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbAl6 _chemical_formula_sum 'Zr1 Nb1 Al6' _cell_volume 131.46201959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.50000004 1 Al Al4 1 0.00000000 0.50000000 0.24446267 1 Al Al5 1 0.50000000 0.00000000 0.75553746 1 Al Al6 1 0.50000000 0.00000000 0.24446267 1 Al Al7 1 0.00000000 0.50000000 0.75553746 1 " HSc,agm002085135,0.2573062849994122,697.2297892247598,346.600269575613,0.0279885471759027,"# generated using pymatgen data_ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34090950 _cell_length_b 3.34090834 _cell_length_c 5.22803560 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH _chemical_formula_sum 'Sc2 H2' _cell_volume 50.53571206 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78338503 1 Sc Sc1 1 0.33333351 0.66666701 0.28338510 1 H H2 1 0.66666672 0.33333345 0.38668489 1 H H3 1 0.33333351 0.66666701 0.88668483 1 " N2NbLa,agm002290765,0.6894775731340971,410.6393332176737,283.0733644109071,9.875298455137225,"# generated using pymatgen data_LaNbN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02836906 _cell_length_b 6.02836953 _cell_length_c 6.02836906 _cell_angle_alpha 31.34820499 _cell_angle_beta 31.34818079 _cell_angle_gamma 31.34820499 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNbN2 _chemical_formula_sum 'La1 Nb1 N2' _cell_volume 52.62791622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.50000018 0.50000018 0.50000018 1 N N2 1 0.23266291 0.23266291 0.23266291 1 N N3 1 0.76733744 0.76733744 0.76733744 1 " OZr4,agm003298291,0.4708456057466076,226.79867481218983,181.3435725579465,1.7533659727838828,"# generated using pymatgen data_Zr4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49699131 _cell_length_b 4.49699131 _cell_length_c 4.49699131 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4O _chemical_formula_sum 'Zr4 O1' _cell_volume 90.94234421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.50000000 1 Zr Zr2 1 0.00000000 0.50000000 0.50000000 1 Zr Zr3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " MgNbOs2,agm001149776,0.3459754021237872,215.55469820508023,187.0580093131728,0.3093603533522927,"# generated using pymatgen data_MgNbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13965971 _cell_length_b 3.13965971 _cell_length_c 6.20704759 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbOs2 _chemical_formula_sum 'Mg1 Nb1 Os2' _cell_volume 61.18574242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.75625932 1 Os Os3 1 0.00000000 0.00000000 0.24374048 1 " Os2Re6Y4,subst94858,0.8014532036023866,170.58953156202537,149.47525665779702,7.344461350340768,"# generated using pymatgen data_Y2Re3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28703415 _cell_length_b 5.28703415 _cell_length_c 8.95285539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Re3Os _chemical_formula_sum 'Y4 Re6 Os2' _cell_volume 216.72870310 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43827257 1 Y Y1 1 0.66666700 0.33333300 0.56172743 1 Y Y2 1 0.66666700 0.33333300 0.93827257 1 Y Y3 1 0.33333300 0.66666700 0.06172743 1 Re Re4 1 0.17031005 0.34061910 0.75000000 1 Re Re5 1 0.17031005 0.82968995 0.75000000 1 Re Re6 1 0.34062010 0.17031005 0.25000000 1 Re Re7 1 0.82968995 0.65937990 0.25000000 1 Re Re8 1 0.65938090 0.82969095 0.75000000 1 Re Re9 1 0.82968995 0.17031005 0.25000000 1 Os Os10 1 1.00000000 1.00000000 1.00000000 1 Os Os11 1 1.00000000 1.00000000 0.50000000 1 " NbTa,subst44459,1.077960277624848,186.23025749234833,163.6261092126233,13.612029703204643,"# generated using pymatgen data_TaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83765037 _cell_length_b 2.83765037 _cell_length_c 4.63846761 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.47640475 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb _chemical_formula_sum 'Ta1 Nb1' _cell_volume 35.21292812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 " TiGaRu2,agm001228810,0.3032578670987353,255.37701055472365,228.365532752274,0.1237309394385895,"# generated using pymatgen data_TiGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20983012 _cell_length_b 4.20983012 _cell_length_c 3.08569181 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaRu2 _chemical_formula_sum 'Ti1 Ga1 Ru2' _cell_volume 54.68669668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ga Ga1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Na4Cl3,agm003289852,0.1919688952481419,146.40917835951447,130.39966865723218,2.061438082869529e-05,"# generated using pymatgen data_Na4Cl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.33227426 _cell_length_b 13.33227582 _cell_length_c 13.33227426 _cell_angle_alpha 16.92303855 _cell_angle_beta 16.92302029 _cell_angle_gamma 16.92303855 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Cl3 _chemical_formula_sum 'Na4 Cl3' _cell_volume 175.15956337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.22554538 1.23912716 -0.61615022 1 Na Na1 1 1.71408622 1.73308206 -0.86176685 1 Na Na2 1 0.24595309 0.24867876 -0.12365444 1 Na Na3 1 0.73449393 0.74263367 -0.36927106 1 Cl Cl4 1 0.49087424 0.49631412 -0.24678997 1 Cl Cl5 1 1.46916507 1.48544671 -0.73863132 1 Cl Cl6 1 0.00000000 0.00000000 0.00000000 1 " NbRuTa2,agm001121491,0.2983602735904671,238.2718023733086,213.94908085252047,0.0988169645020353,"# generated using pymatgen data_Ta2NbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19228268 _cell_length_b 3.19228268 _cell_length_c 6.46559187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbRu _chemical_formula_sum 'Ta2 Nb1 Ru1' _cell_volume 65.88870463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75537429 1 Ta Ta1 1 0.00000000 0.00000000 0.24462580 1 Nb Nb2 1 0.50000000 0.50000000 0.50000005 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " NRe2,agm003200133,0.6691976902208439,392.777887667937,281.3466780402339,9.075908734490858,"# generated using pymatgen data_Re2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82536549 _cell_length_b 2.82536450 _cell_length_c 9.79553367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2N _chemical_formula_sum 'Re4 N2' _cell_volume 67.71857378 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.39377245 1 Re Re1 1 0.66666672 0.33333345 0.60622744 1 Re Re2 1 0.66666672 0.33333345 0.89377239 1 Re Re3 1 0.33333351 0.66666701 0.10622749 1 N N4 1 0.33333351 0.66666701 0.74999993 1 N N5 1 0.66666672 0.33333345 0.24999999 1 " Ti2NiRe,agm001228323,0.3239393084341995,256.0400678666331,210.6898849823689,0.2070445391318844,"# generated using pymatgen data_Ti2ReNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23614452 _cell_length_b 4.23614452 _cell_length_c 3.10529727 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReNi _chemical_formula_sum 'Ti2 Re1 Ni1' _cell_volume 55.72431216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.49999973 1 Ni Ni3 1 0.00000000 0.00000000 0.49999973 1 " TiNbRu2,agm002746060,0.9490200299454284,210.7860284027433,192.0104466692836,12.98236658973874,"# generated using pymatgen data_TiNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37946068 _cell_length_b 4.37946068 _cell_length_c 4.37946068 _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 59.39459116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " PTiNi5,agm002350193,0.1896804160659162,318.9655343029603,268.392617096625,2.855730389553885e-05,"# generated using pymatgen data_TiNi5P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59345615 _cell_length_b 3.59345615 _cell_length_c 6.19620722 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNi5P _chemical_formula_sum 'Ti1 Ni5 P1' _cell_volume 80.01117224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ni Ni1 1 0.00000000 0.50000000 0.28873933 1 Ni Ni2 1 0.00000000 0.50000000 0.71126049 1 Ni Ni3 1 0.50000000 0.00000000 0.28873933 1 Ni Ni4 1 0.50000000 0.00000000 0.71126049 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.00000000 0.00000000 0.49999994 1 " AlSc5,agm003298932,0.4747558087321518,218.7473793689042,194.55998683847935,1.947152182096042,"# generated using pymatgen data_Sc5Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20873797 _cell_length_b 3.20873797 _cell_length_c 12.88691740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Al _chemical_formula_sum 'Sc5 Al1' _cell_volume 132.68369333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64464044 1 Sc Sc1 1 0.50000000 0.50000000 0.82332561 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.50000000 0.50000000 0.17667449 1 Sc Sc4 1 0.00000000 0.00000000 0.35535966 1 Al Al5 1 0.50000000 0.50000000 0.50000005 1 " TiMo2Re,agm001228956,0.2764770791751074,295.4500922987617,267.72886936051174,0.0541683316872719,"# generated using pymatgen data_TiReMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39780127 _cell_length_b 4.39780127 _cell_length_c 3.10609668 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReMo2 _chemical_formula_sum 'Ti1 Re1 Mo2' _cell_volume 60.07394747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Re Re1 1 0.00000000 0.00000000 0.50000014 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.00000000 0.00000000 1 " LiAlSc2,agm002157244,0.2313204372579552,313.77319551174253,254.768792445284,0.0037641255837809,"# generated using pymatgen data_LiSc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79638112 _cell_length_b 4.79638112 _cell_length_c 4.79638112 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Al _chemical_formula_sum 'Li1 Sc2 Al1' _cell_volume 78.02361289 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.25000000 0.75000000 -0.25000000 1 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Al4ScTi2,agm002134197,0.3883442535216586,303.4943094127572,260.1909115925372,0.9324913798801566,"# generated using pymatgen data_Sc(TiAl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44207965 _cell_length_b 5.44207965 _cell_length_c 5.44207965 _cell_angle_alpha 121.06849543 _cell_angle_beta 75.99723103 _cell_angle_gamma 75.99723103 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(TiAl2)2 _chemical_formula_sum 'Sc1 Ti2 Al4' _cell_volume 120.19639433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000000 -0.25000000 1 Ti Ti2 1 -0.50000000 0.75000000 0.25000000 1 Al Al3 1 -0.39773980 0.69886990 0.69886990 1 Al Al4 1 0.39773980 0.30113010 0.30113010 1 Al Al5 1 0.00000000 0.69886990 0.30113010 1 Al Al6 1 0.00000000 0.30113010 -0.30113010 1 " PdLuHfIr,agm001384338,0.4893448486294507,130.69080639336474,112.11636755155708,1.276028576785734,"# generated using pymatgen data_LuHfIrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66582917 _cell_length_b 4.66582917 _cell_length_c 4.66582917 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuHfIrPd _chemical_formula_sum 'Lu1 Hf1 Ir1 Pd1' _cell_volume 71.82431677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.25000000 0.25000000 0.25000000 1 Hf Hf1 1 0.75000000 0.75000000 0.75000000 1 Ir Ir2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 " NbMoHfTa,agm001391436,1.253242096842302,168.70124868422332,138.74388300706607,14.324490122756885,"# generated using pymatgen data_HfTaNbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63516360 _cell_length_b 4.63516360 _cell_length_c 4.63516360 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNbMo _chemical_formula_sum 'Hf1 Ta1 Nb1 Mo1' _cell_volume 70.41743552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.00000000 1.00000000 1 Nb Nb2 1 0.75000000 0.75000000 0.75000000 1 Mo Mo3 1 0.25000000 0.25000000 0.25000000 1 " TiRh2Cd,agm001115286,0.114372874070985,257.8123555417497,215.3901698679564,1.3605004118299843e-67,"# generated using pymatgen data_TiCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09518078 _cell_length_b 3.09518078 _cell_length_c 6.33652218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCdRh2 _chemical_formula_sum 'Ti1 Cd1 Rh2' _cell_volume 60.70479513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Cd Cd1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77625104 1 Rh Rh3 1 0.00000000 0.00000000 0.22374896 1 " NaSi,agm002110467,0.4046278266770161,220.78986152965305,183.36740903051995,0.8347999218557138,"# generated using pymatgen data_NaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81958733 _cell_length_b 3.81958600 _cell_length_c 8.18559337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSi _chemical_formula_sum 'Na2 Si2' _cell_volume 103.42213150 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.40470048 1 Na Na1 1 0.33333351 0.66666701 0.78964027 1 Si Si2 1 0.66666672 0.33333345 0.13720106 1 Si Si3 1 0.00000000 0.00000000 0.03650813 1 " AlCuPd2,agm001130172,0.2055292016666398,227.841241656525,150.70990092993895,0.000171112999417,"# generated using pymatgen data_AlCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06463984 _cell_length_b 3.06463984 _cell_length_c 5.69107909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuPd2 _chemical_formula_sum 'Al1 Cu1 Pd2' _cell_volume 53.45071363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999989 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.74758429 1 Pd Pd3 1 0.00000000 0.00000000 0.25241544 1 " Al5Zn,agm003278510,0.4190232808078068,315.3775335778046,268.91861396137,1.480902821995124,"# generated using pymatgen data_Al5Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80322313 _cell_length_b 2.80322313 _cell_length_c 12.09066296 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al5Zn _chemical_formula_sum 'Al5 Zn1' _cell_volume 95.00915369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84131337 1 Al Al1 1 0.00000000 0.00000000 0.15868665 1 Al Al2 1 0.50000000 0.50000000 0.67070781 1 Al Al3 1 0.50000000 0.50000000 0.32929221 1 Al Al4 1 0.00000000 0.00000000 0.50000002 1 Zn Zn5 1 0.50000000 0.50000000 0.00000000 1 " HCrIrTc2,subst533956,0.8492357075328882,310.6853662062369,231.4385671946056,12.87336025177126,"# generated using pymatgen data_CrTc2HIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82300955 _cell_length_b 3.82300955 _cell_length_c 3.79450305 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc2HIr _chemical_formula_sum 'Cr1 Tc2 Ir1 H1' _cell_volume 55.45818747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Rh2Ti6Zr4,subst484089,0.5900263800420341,233.55205945454657,204.1356820897029,4.559385344056176,"# generated using pymatgen data_Zr2Ti3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54693624 _cell_length_b 5.54693624 _cell_length_c 8.00153845 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ti3Rh _chemical_formula_sum 'Zr4 Ti6 Rh2' _cell_volume 213.21142678 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43619774 1 Zr Zr1 1 0.66666700 0.33333300 0.56380226 1 Zr Zr2 1 0.66666700 0.33333300 0.93619774 1 Zr Zr3 1 0.33333300 0.66666700 0.06380226 1 Ti Ti4 1 0.83059496 0.16940404 0.25000000 1 Ti Ti5 1 0.83059596 0.66119192 0.25000000 1 Ti Ti6 1 0.33880908 0.16940504 0.25000000 1 Ti Ti7 1 0.16940504 0.83059496 0.75000000 1 Ti Ti8 1 0.16940504 0.33880908 0.75000000 1 Ti Ti9 1 0.66119092 0.83059496 0.75000000 1 Rh Rh10 1 0.00000000 0.00000000 0.50000000 1 Rh Rh11 1 1.00000000 1.00000000 0.00000000 1 " Li2MgRh,agm003182150,0.1610239535856726,337.3661752223751,218.51434387384376,9.726772901592422e-09,"# generated using pymatgen data_Li2MgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36377673 _cell_length_b 4.36377673 _cell_length_c 4.36377673 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgRh _chemical_formula_sum 'Li2 Mg1 Rh1' _cell_volume 58.75875258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.00000000 1.00000000 1 Li Li1 1 0.25000000 0.25000000 0.25000000 1 Mg Mg2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.75000000 0.75000000 0.75000000 1 " CScRuRh2,agm001649888,0.7094165156100917,202.6427169869966,121.38418814265766,4.555304211613222,"# generated using pymatgen data_ScRuRh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04425110 _cell_length_b 4.04425110 _cell_length_c 4.03527691 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRuRh2C _chemical_formula_sum 'Sc1 Ru1 Rh2 C1' _cell_volume 66.00085589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Ru Ru1 1 0.00000000 0.00000000 0.50000020 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " LiOY2Pt,agm001617728,0.3755578269108263,282.1590001803363,186.60467548159284,0.5441758538489062,"# generated using pymatgen data_LiY2PtO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68525721 _cell_length_b 4.68525721 _cell_length_c 3.78506469 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2PtO _chemical_formula_sum 'Li1 Y2 Pt1 O1' _cell_volume 83.08835912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Sc2RhAg,agm003168060,0.2917720703761087,203.66817301063637,159.93339383545705,0.0588529597152478,"# generated using pymatgen data_Sc2AgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66636294 _cell_length_b 4.66636294 _cell_length_c 3.24154501 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AgRh _chemical_formula_sum 'Sc2 Ag1 Rh1' _cell_volume 70.58445823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 " NbRhTaW,agm001391027,0.6356590674122485,193.63942470320012,176.83002666098335,4.925589457379664,"# generated using pymatgen data_TaNbRhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49701009 _cell_length_b 4.49701009 _cell_length_c 4.49701009 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbRhW _chemical_formula_sum 'Ta1 Nb1 Rh1 W1' _cell_volume 64.30675382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 1.00000000 0.00000000 1.00000000 1 Rh Rh2 1 0.25000000 0.25000000 0.25000000 1 W W3 1 0.75000000 0.75000000 0.75000000 1 " Tc3Ru,agm003188210,0.6831690158421093,260.9065829945919,245.90580682376176,8.30941715383213,"# generated using pymatgen data_Tc3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72335547 _cell_length_b 4.30912995 _cell_length_c 4.71361360 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Ru _chemical_formula_sum 'Tc3 Ru1' _cell_volume 55.31563493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 0.33326949 1 Tc Tc1 1 0.50000000 0.00000000 0.50196440 1 Tc Tc2 1 0.50000000 0.49999994 0.83326874 1 Ru Ru3 1 0.00000000 0.00000000 0.99816346 1 " LiSiRu2,agm002342861,0.7098108125147159,228.91599209677156,178.01773253065002,6.6640124897767,"# generated using pymatgen data_LiSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06193682 _cell_length_b 4.06193682 _cell_length_c 4.06193682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiRu2 _chemical_formula_sum 'Li1 Si1 Ru2' _cell_volume 47.38975843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 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 " HIrNbTc2,subst1916414,0.7292136147484332,298.45035557120286,211.30482733294508,8.459222451513998,"# generated using pymatgen data_NbTc2HIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90111627 _cell_length_b 3.90111627 _cell_length_c 4.01254516 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2HIr _chemical_formula_sum 'Nb1 Tc2 H1 Ir1' _cell_volume 61.06575384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Ir Ir2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " TiTc2Sn,agm002746612,0.5391901264260524,214.4845663470481,180.08896365910965,2.9767838794635817,"# generated using pymatgen data_TiTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45195711 _cell_length_b 4.45195711 _cell_length_c 4.45195711 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2Sn _chemical_formula_sum 'Ti1 Tc2 Sn1' _cell_volume 62.39329461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Sn Sn3 1 -0.50000000 1.50000000 -0.50000000 1 " CrTaTi2,subst1279242,1.24472103462234,211.66247837696153,156.5675968553151,16.14571723821334,"# generated using pymatgen data_TaTi2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01516646 _cell_length_b 3.01516646 _cell_length_c 6.71736712 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Cr _chemical_formula_sum 'Ta1 Ti2 Cr1' _cell_volume 61.06912127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.78536829 1 Ti Ti2 1 0.00000000 0.00000000 0.21463171 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " SiCaCu,agm002187133,0.3328549671300018,265.6902848072449,219.69056394084868,0.2698052856901637,"# generated using pymatgen data_CaCuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98858695 _cell_length_b 3.98858556 _cell_length_c 8.46667324 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuSi _chemical_formula_sum 'Ca2 Cu2 Si2' _cell_volume 116.64909039 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.66666672 0.33333345 0.74999984 1 Cu Cu3 1 0.33333351 0.66666701 0.24999993 1 Si Si4 1 0.33333351 0.66666701 0.74999984 1 Si Si5 1 0.66666672 0.33333345 0.24999993 1 " HNi2Cu2,agm003406535,0.1685745603574039,616.4800698767694,344.44938576958185,2.393492589569664e-07,"# generated using pymatgen data_Cu2Ni2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56199974 _cell_length_b 3.56199974 _cell_length_c 3.64094078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Ni2H _chemical_formula_sum 'Cu2 Ni2 H1' _cell_volume 46.19568193 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Cu Cu1 1 0.00000000 0.00000000 0.49999980 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Cr4TaOs,agm003199670,1.540003324290835,223.03301895594169,172.83507974529743,22.96176814295601,"# generated using pymatgen data_TaCr4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75509132 _cell_length_b 4.75509132 _cell_length_c 4.75509132 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCr4Os _chemical_formula_sum 'Ta1 Cr4 Os1' _cell_volume 76.02590331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.88007600 0.37330800 0.37330800 1 Cr Cr2 1 0.37330800 0.37330800 0.37330800 1 Cr Cr3 1 0.37330800 0.37330800 0.88007600 1 Cr Cr4 1 0.37330800 0.88007600 0.37330800 1 Os Os5 1 0.75000000 0.75000000 0.75000000 1 " PCaPt,agm002178242,0.5606073669425297,241.41800912026036,180.10033124580187,3.415000063615608,"# generated using pymatgen data_CaPPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01238141 _cell_length_b 4.01238000 _cell_length_c 4.20351521 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPPt _chemical_formula_sum 'Ca1 P1 Pt1' _cell_volume 58.60672728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000000 1 Pt Pt2 1 0.33333351 0.66666701 0.50000000 1 " HMoReTc2,subst1453757,1.097812019692594,259.25944034647387,186.86461332742996,16.170059912604763,"# generated using pymatgen data_ReTc2MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91459493 _cell_length_b 3.91459493 _cell_length_c 3.92719050 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2MoH _chemical_formula_sum 'Re1 Tc2 Mo1 H1' _cell_volume 60.18047707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ge3Ir3Nb3,subst329,0.8430500523455853,164.73718590300493,134.0212577602067,7.325343230017691,"# generated using pymatgen data_NbGeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45000046 _cell_length_b 6.45000046 _cell_length_c 3.84237299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGeIr _chemical_formula_sum 'Nb3 Ge3 Ir3' _cell_volume 138.43619205 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.41570638 0.41570638 0.50000000 1 Nb Nb1 1 0.58429362 1.00000000 0.50000000 1 Nb Nb2 1 1.00000000 0.58429362 0.50000000 1 Ge Ge3 1 0.66666700 0.33333300 0.00000000 1 Ge Ge4 1 0.33333300 0.66666700 0.00000000 1 Ge Ge5 1 0.00000000 0.00000000 0.50000000 1 Ir Ir6 1 0.74671381 0.74671381 0.00000000 1 Ir Ir7 1 0.25328619 0.00000000 0.00000000 1 Ir Ir8 1 -0.00000000 0.25328619 0.00000000 1 " NiZn2Pt,agm003186631,0.1265073652838058,205.3560582637738,172.3264695683321,7.885993306346381e-26,"# generated using pymatgen data_Zn2NiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38949170 _cell_length_b 4.38949170 _cell_length_c 4.38949170 _cell_angle_alpha 76.95813458 _cell_angle_beta 52.20547994 _cell_angle_gamma 52.20547994 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2NiPt _chemical_formula_sum 'Zn2 Ni1 Pt1' _cell_volume 51.26763285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999989 -0.25000011 1 Zn Zn1 1 -0.50000000 0.74999989 0.24999989 1 Ni Ni2 1 0.00000000 0.49999972 0.49999972 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " ZrNbTc,agm002034154,0.3167024352752526,252.24433920914416,229.97665027784487,0.1858471867089661,"# generated using pymatgen data_ZrNbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54811607 _cell_length_b 5.54811607 _cell_length_c 5.54811607 _cell_angle_alpha 48.37253648 _cell_angle_beta 33.68056411 _cell_angle_gamma 33.68056411 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbTc _chemical_formula_sum 'Zr1 Nb1 Tc1' _cell_volume 52.30060405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.51218479 0.51218479 1 Nb Nb1 1 0.00000000 0.20033461 0.20033461 1 Tc Tc2 1 0.00000000 0.84388044 0.84388044 1 " MgZr3,agm001280974,0.471031815369239,193.9986718822443,176.8050580858212,1.7090714480995988,"# generated using pymatgen data_MgZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47215282 _cell_length_b 5.47215282 _cell_length_c 5.47215282 _cell_angle_alpha 68.98039153 _cell_angle_beta 47.20762012 _cell_angle_gamma 47.20762012 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr3 _chemical_formula_sum 'Mg1 Zr3' _cell_volume 86.61421716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.24999971 0.74999971 1 Zr Zr2 1 0.50000000 0.74999971 0.24999971 1 Zr Zr3 1 0.00000000 0.49999981 0.49999981 1 " HSiCa,agm003603459,0.3517246796406721,533.531927961933,313.41595658599465,0.585784280121777,"# generated using pymatgen data_CaSiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.11771016 _cell_length_b 8.11770987 _cell_length_c 8.11771016 _cell_angle_alpha 27.53432219 _cell_angle_beta 27.53433473 _cell_angle_gamma 27.53432219 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiH _chemical_formula_sum 'Ca2 Si2 H2' _cell_volume 100.90475111 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.39810058 0.39810058 0.39810058 1 Ca Ca1 1 0.60189921 0.60189921 0.60189921 1 Si Si2 1 0.14994221 0.14994221 0.14994221 1 Si Si3 1 0.85005758 0.85005758 0.85005758 1 H H4 1 0.69991527 0.69991527 0.69991527 1 H H5 1 0.30008452 0.30008452 0.30008452 1 " Mg3Sc2Y,agm003436566,0.3256154201389771,220.0658233803395,174.4419329121652,0.1790491368063759,"# generated using pymatgen data_YMg3Sc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62208940 _cell_length_b 3.62208940 _cell_length_c 10.96011654 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg3Sc2 _chemical_formula_sum 'Y1 Mg3 Sc2' _cell_volume 143.79159561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 0.00000000 0.00000000 0.68277242 1 Mg Mg3 1 0.00000000 0.00000000 0.31722754 1 Sc Sc4 1 0.50000000 0.50000000 0.84054384 1 Sc Sc5 1 0.50000000 0.50000000 0.15945613 1 " NbTcHfOs,agm001397954,0.1138375840639999,267.6213264323248,246.78241711617017,1.2860717289674557e-72,"# generated using pymatgen data_HfNbTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50707528 _cell_length_b 4.50707528 _cell_length_c 4.50707528 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbTcOs _chemical_formula_sum 'Hf1 Nb1 Tc1 Os1' _cell_volume 64.73951462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " PTi2,agm002233751,0.358925151770962,355.9034261803039,317.55105570853146,0.683511879613146,"# generated using pymatgen data_Ti2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27745550 _cell_length_b 7.27745550 _cell_length_c 7.27745550 _cell_angle_alpha 40.23670470 _cell_angle_beta 28.15295155 _cell_angle_gamma 28.15295155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2P _chemical_formula_sum 'Ti4 P2' _cell_volume 85.63356148 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 0.50000000 0.00000000 1 Ti Ti2 1 0.00000000 0.32053717 0.32053717 1 Ti Ti3 1 0.00000000 0.67946296 0.67946296 1 P P4 1 0.00000000 0.13658980 0.13658980 1 P P5 1 0.00000000 0.86341033 0.86341033 1 " NbTa2Re,agm002166943,0.3424224474951676,230.96118417014355,200.70154681941804,0.307191964311466,"# generated using pymatgen data_Ta2NbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54008325 _cell_length_b 4.54008325 _cell_length_c 4.54008325 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbRe _chemical_formula_sum 'Ta2 Nb1 Re1' _cell_volume 66.17233358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.25000000 0.75000000 -0.25000000 1 Nb Nb2 1 -0.50000000 1.50000000 -0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " ScAs2Hf,agm003616356,0.3525284064612559,226.83125114467975,178.61198894584322,0.3389960749384621,"# generated using pymatgen data_HfScAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61662435 _cell_length_b 6.61662267 _cell_length_c 6.61662435 _cell_angle_alpha 33.27382897 _cell_angle_beta 33.27385251 _cell_angle_gamma 33.27382897 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScAs2 _chemical_formula_sum 'Hf1 Sc1 As2' _cell_volume 77.62958560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999946 0.50000097 0.49999946 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 0.75000754 0.75000981 0.75000754 1 As As3 1 0.24999138 0.24999213 0.24999138 1 " Sn,agm002188816,1.5224186637736288,85.27717211722367,62.869358964631935,8.286190873693501,"# generated using pymatgen data_Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34162601 _cell_length_b 3.34162484 _cell_length_c 5.43237447 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn _chemical_formula_sum Sn2 _cell_volume 52.53343685 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.33333351 0.66666701 0.75000006 1 Sn Sn1 1 0.66666672 0.33333345 0.25000000 1 " GaTcRe,agm001836470,0.4146106924470997,234.0155114863797,198.3375240405555,1.032258400218981,"# generated using pymatgen data_GaReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25865606 _cell_length_b 5.25865606 _cell_length_c 5.25865606 _cell_angle_alpha 46.69316627 _cell_angle_beta 32.54676970 _cell_angle_gamma 32.54676970 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaReTc _chemical_formula_sum 'Ga1 Re1 Tc1' _cell_volume 41.93596941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00156582 0.00156582 1 Re Re1 1 0.00000000 0.33133995 0.33133995 1 Tc Tc2 1 0.00000000 0.66709445 0.66709445 1 " Ru2Ir,agm003161347,0.5186108743789218,266.19462290738,256.6895145065554,3.666158085360765,"# generated using pymatgen data_IrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00614369 _cell_length_b 6.00614369 _cell_length_c 6.00614369 _cell_angle_alpha 36.68426618 _cell_angle_beta 25.71415430 _cell_angle_gamma 25.71415430 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRu2 _chemical_formula_sum 'Ir1 Ru2' _cell_volume 40.73236827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.66818529 0.66818529 1 Ru Ru2 1 0.00000000 0.33181476 0.33181476 1 " VTa2Re,agm002749411,0.3169216316324049,257.1098504020482,213.82903396921088,0.1739722514195436,"# generated using pymatgen data_Ta2VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44976102 _cell_length_b 4.44976102 _cell_length_c 4.44976102 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VRe _chemical_formula_sum 'Ta2 V1 Re1' _cell_volume 62.30100683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " TiZn4Tc,agm001186437,0.2664990504466561,243.3332425312111,217.2655793901082,0.0279974704895658,"# generated using pymatgen data_TiZn4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85514946 _cell_length_b 4.85514946 _cell_length_c 4.85514946 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn4Tc _chemical_formula_sum 'Ti1 Zn4 Tc1' _cell_volume 80.92688302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.87644900 1.62548300 -0.37451700 1 Zn Zn2 1 -0.37451700 1.12355100 -0.37451700 1 Zn Zn3 1 -0.37451700 1.62548300 -0.87644900 1 Zn Zn4 1 -0.37451700 1.62548300 -0.37451700 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " Ti2NbOs,agm001116464,0.6475696334960002,234.66889711144077,188.2951319460078,5.544667318052108,"# generated using pymatgen data_Ti2NbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06838060 _cell_length_b 3.06838060 _cell_length_c 6.61556357 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbOs _chemical_formula_sum 'Ti2 Nb1 Os1' _cell_volume 62.28526298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77085973 1 Ti Ti1 1 0.00000000 0.00000000 0.22914008 1 Nb Nb2 1 0.50000000 0.50000000 0.49999991 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " Ru8Sc4,subst39967,0.8548047500202678,208.83168831832896,186.47427180493045,10.427373741523954,"# generated using pymatgen data_ScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07456256 _cell_length_b 5.07456256 _cell_length_c 8.52600735 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRu2 _chemical_formula_sum 'Sc4 Ru8' _cell_volume 190.14002932 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.43228893 1 Sc Sc1 1 0.66666700 0.33333300 0.56771107 1 Sc Sc2 1 0.66666700 0.33333300 0.93228937 1 Sc Sc3 1 0.33333300 0.66666700 0.06771063 1 Ru Ru4 1 0.17193590 0.34387279 0.74999994 1 Ru Ru5 1 0.17193590 0.82806510 0.74999994 1 Ru Ru6 1 0.34387279 0.17193590 0.25000006 1 Ru Ru7 1 0.82806410 0.65612721 0.25000006 1 Ru Ru8 1 0.65612721 0.82806410 0.74999994 1 Ru Ru9 1 0.00000000 0.00000000 0.00000000 1 Ru Ru10 1 0.82806410 0.17193490 0.25000006 1 Ru Ru11 1 0.00000000 0.00000000 0.50000000 1 " Zr3Hf,agm001190885,1.0738274004770465,160.02005977808955,138.95879407249606,11.504042358247986,"# generated using pymatgen data_HfZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45348289 _cell_length_b 4.45348289 _cell_length_c 4.45348289 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr3 _chemical_formula_sum 'Hf1 Zr3' _cell_volume 88.32819667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " TiRh2In,agm001116633,0.8298016986940515,144.05091163803095,99.1254537742036,5.274289389703519,"# generated using pymatgen data_TiInRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06372966 _cell_length_b 3.06372966 _cell_length_c 6.59203715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInRh2 _chemical_formula_sum 'Ti1 In1 Rh2' _cell_volume 61.87575734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 In In1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77792854 1 Rh Rh3 1 0.00000000 0.00000000 0.22207146 1 " CSNb2,agm003634097,0.4990145167287431,347.77290519492885,262.28356432195824,3.2383188330112618,"# generated using pymatgen data_Nb2CS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20804107 _cell_length_b 6.20804020 _cell_length_c 6.20804107 _cell_angle_alpha 30.39498054 _cell_angle_beta 30.39497440 _cell_angle_gamma 30.39498054 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CS _chemical_formula_sum 'Nb2 C1 S1' _cell_volume 54.28446960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77118080 0.77118335 0.77118080 1 Nb Nb1 1 0.22881757 0.22881833 0.22881757 1 C C2 1 0.49999920 0.50000086 0.49999920 1 S S3 1 0.00000000 0.00000000 0.00000000 1 " TiNbMoRh,agm001294387,0.2447542961847956,272.8436066728567,252.5260707628134,0.0097129370624767,"# generated using pymatgen data_TiNbMoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42707645 _cell_length_b 4.42707645 _cell_length_c 4.42707645 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbMoRh _chemical_formula_sum 'Ti1 Nb1 Mo1 Rh1' _cell_volume 61.35303710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Nb2W,agm002377194,0.515947143778286,233.22481896012616,195.9302417083988,2.752363177263657,"# generated using pymatgen data_Nb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37739804 _cell_length_b 5.37739804 _cell_length_c 5.37739804 _cell_angle_alpha 50.04685526 _cell_angle_beta 34.80690034 _cell_angle_gamma 34.80690034 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2W _chemical_formula_sum 'Nb2 W1' _cell_volume 50.41934023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66305492 0.66305492 1 Nb Nb1 1 0.00000000 0.33694495 0.33694495 1 W W2 1 0.00000000 0.00000000 0.00000000 1 " ZnGaRuPt,agm001295706,0.1163339009904407,211.97620650305925,182.6432498271231,8.025313482161802e-54,"# generated using pymatgen data_ZnGaRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25370241 _cell_length_b 4.25370241 _cell_length_c 4.25370241 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaRuPt _chemical_formula_sum 'Zn1 Ga1 Ru1 Pt1' _cell_volume 54.42348053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " HLiCuPd2,agm001613228,0.2902537973873305,608.105114026394,341.96993976732483,0.1192099986829215,"# generated using pymatgen data_LiCuHPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86111504 _cell_length_b 3.86111504 _cell_length_c 3.66176567 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuHPd2 _chemical_formula_sum 'Li1 Cu1 H1 Pd2' _cell_volume 54.59036929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 1 Cu Cu1 1 0.50000000 0.50000000 0.50000021 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.00000000 0.50000000 0.00000000 1 Pd Pd4 1 0.50000000 0.00000000 0.00000000 1 " LiCuZnRh,agm001341699,0.2144000445400021,239.40687740933035,165.26863935785963,0.000520960112959,"# generated using pymatgen data_LiZnCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13436815 _cell_length_b 4.13436815 _cell_length_c 4.13436815 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnCuRh _chemical_formula_sum 'Li1 Zn1 Cu1 Rh1' _cell_volume 49.97035559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " CuGaSr,agm001265081,0.403980294747677,156.592974464454,129.56799500186207,0.5846063534331836,"# generated using pymatgen data_SrGaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35960950 _cell_length_b 4.35960797 _cell_length_c 4.08510233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGaCu _chemical_formula_sum 'Sr1 Ga1 Cu1' _cell_volume 67.24013066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33333351 0.66666701 0.49999989 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.66666672 0.33333345 0.00000000 1 " HVRu2Rh,agm001628392,0.5004643376536778,337.7998692317349,252.47738019979727,3.15397186262071,"# generated using pymatgen data_VHRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79240297 _cell_length_b 3.79240297 _cell_length_c 3.83107789 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VHRu2Rh _chemical_formula_sum 'V1 H1 Ru2 Rh1' _cell_volume 55.09978929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.50000010 1 " MoNb2Os2Ru,subst744466,0.86308799030203,182.34852220699364,142.55298549623606,8.170875638705265,"# generated using pymatgen data_Nb2MoOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99271432 _cell_length_b 4.61875536 _cell_length_c 6.72736294 _cell_angle_alpha 79.82006161 _cell_angle_beta 90.00000240 _cell_angle_gamma 90.00000190 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoOs2Ru _chemical_formula_sum 'Nb2 Mo1 Os2 Ru1' _cell_volume 91.52586362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99999941 0.28672755 0.31699744 1 Nb Nb1 1 -0.00000041 0.71327245 0.68300256 1 Mo Mo2 1 0.00000000 1.00000000 0.00000000 1 Os Os3 1 0.50000047 0.78117929 0.34186044 1 Os Os4 1 0.50000053 0.21882071 0.65813956 1 Ru Ru5 1 0.50000000 0.50000000 1.00000000 1 " Al2VNi,agm001135459,0.2859155311839091,308.58200160776966,255.22379662998048,0.0755993741496048,"# generated using pymatgen data_Al2VNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72747882 _cell_length_b 2.72747882 _cell_length_c 6.88940148 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2VNi _chemical_formula_sum 'Al2 V1 Ni1' _cell_volume 51.25122691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77661243 1 Al Al1 1 0.00000000 0.00000000 0.22338741 1 V V2 1 0.50000000 0.50000000 0.49999992 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " HfNb2Re,subst1672373,0.9115787098511852,194.6706606203262,168.00346536678714,10.617552548233313,"# generated using pymatgen data_HfNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23480372 _cell_length_b 4.61647675 _cell_length_c 4.61647675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Re _chemical_formula_sum 'Hf1 Nb2 Re1' _cell_volume 68.93967603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Nb Nb2 1 0.00000000 0.50000000 0.00000000 1 Hf Hf3 1 0.50000000 0.50000000 0.50000000 1 " HCrTc3,subst534069,1.475280969713887,237.83209584469324,174.95703478409033,22.254401067666468,"# generated using pymatgen data_CrTc3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83077991 _cell_length_b 3.83077991 _cell_length_c 3.83077991 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc3H _chemical_formula_sum 'Cr1 Tc3 H1' _cell_volume 56.21621512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Zr6CdIn,agm003765204,0.3449222936952604,198.79693946551967,181.5039813739573,0.2932965812810768,"# generated using pymatgen data_Zr6CdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55829906 _cell_length_b 5.55829906 _cell_length_c 5.55829906 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6CdIn _chemical_formula_sum 'Zr6 Cd1 In1' _cell_volume 171.72191807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24893320 1 Zr Zr1 1 0.75106680 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.24893320 0.00000000 1 Zr Zr3 1 0.24893320 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.75106680 1 Zr Zr5 1 0.50000000 0.75106680 0.00000000 1 Cd Cd6 1 0.00000000 0.00000000 0.00000000 1 In In7 1 0.50000000 0.50000000 0.50000000 1 " NiMo2Os,agm003183166,0.4683435575793517,251.726097369885,231.07049806609905,2.177786103443947,"# generated using pymatgen data_NiMo2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78626081 _cell_length_b 3.78626081 _cell_length_c 3.81655090 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMo2Os _chemical_formula_sum 'Ni1 Mo2 Os1' _cell_volume 54.71319932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.50000020 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.50000020 1 " IrTa3,subst44170,0.3445629932444958,195.35131165991956,183.67349470146928,0.2944072397256468,"# generated using pymatgen data_Ta3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53130075 _cell_length_b 4.53130075 _cell_length_c 4.53130075 _cell_angle_alpha 60.00001479 _cell_angle_beta 60.00001479 _cell_angle_gamma 60.00001479 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Ir _chemical_formula_sum 'Ta3 Ir1' _cell_volume 65.78907967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000011 0.00000011 1 Ta Ta1 1 0.49999935 0.49999935 0.49999935 1 Ta Ta2 1 0.25000049 0.25000049 0.25000049 1 Ir Ir3 1 0.75000005 0.75000005 0.75000005 1 " GaRu2Sn,agm002677809,0.3457178726974244,187.8705689543403,167.20389606372126,0.2749366759929481,"# generated using pymatgen data_GaSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37941877 _cell_length_b 4.37941877 _cell_length_c 4.37941877 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSnRu2 _chemical_formula_sum 'Ga1 Sn1 Ru2' _cell_volume 59.39288607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 0.25000000 0.25000000 0.25000000 1 " NbMo2Hf,agm001149752,0.6128657230297796,219.06531775689143,188.90565082083825,4.740544967645247,"# generated using pymatgen data_HfNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21840339 _cell_length_b 3.21840339 _cell_length_c 6.55804404 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbMo2 _chemical_formula_sum 'Hf1 Nb1 Mo2' _cell_volume 67.92900975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.76132789 1 Mo Mo3 1 0.00000000 0.00000000 0.23867211 1 " MoTcTa2,agm002703582,0.254596990843681,264.7077229442082,239.94000565750383,0.0166696978592678,"# generated using pymatgen data_Ta2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48674507 _cell_length_b 4.48674507 _cell_length_c 4.48674507 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcMo _chemical_formula_sum 'Ta2 Tc1 Mo1' _cell_volume 63.86739261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " Mo6Ru2,subst1136572,1.561083051781859,182.6392772300223,150.61393507179577,20.16008464245869,"# generated using pymatgen data_Mo3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93093467 _cell_length_b 4.93093467 _cell_length_c 4.93093467 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Ru _chemical_formula_sum 'Mo6 Ru2' _cell_volume 119.89132104 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ru Ru1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.25000000 0.00000000 0.50000000 1 Mo Mo3 1 0.75000000 0.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.25000000 1 Mo Mo5 1 0.00000000 0.50000000 0.75000000 1 Mo Mo6 1 0.50000000 0.75000000 0.00000000 1 Mo Mo7 1 0.50000000 0.25000000 0.00000000 1 " TcRe,agm003165652,0.9397547339431976,208.8155205442568,192.66239213950496,12.795697320807186,"# generated using pymatgen data_ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72104598 _cell_length_b 4.72104598 _cell_length_c 4.72104598 _cell_angle_alpha 70.63831564 _cell_angle_beta 48.25894787 _cell_angle_gamma 48.25894787 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc _chemical_formula_sum 'Re2 Tc2' _cell_volume 57.39273868 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999990 0.24999990 1 Tc Tc2 1 0.50000000 0.24999990 0.74999990 1 Tc Tc3 1 0.00000000 0.49999990 0.49999990 1 " AlZn2Nb,agm001197986,0.1388518184478908,307.7181316790476,272.51959328413017,2.2348272985636217e-15,"# generated using pymatgen data_NbAlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88000508 _cell_length_b 3.88000508 _cell_length_c 3.93311459 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlZn2 _chemical_formula_sum 'Nb1 Al1 Zn2' _cell_volume 59.21083536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Al Al1 1 0.50000000 0.50000000 0.50000020 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " TiVRe,agm001259779,0.4441197658956006,305.5971823287318,264.78144699804056,1.9552437996729888,"# generated using pymatgen data_TiVRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25551452 _cell_length_b 4.25551303 _cell_length_c 2.72525278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVRe _chemical_formula_sum 'Ti1 V1 Re1' _cell_volume 42.74067466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34536832 1 V V1 1 0.00000000 0.00000000 0.97526440 1 Re Re2 1 0.33333351 0.66666701 0.67936665 1 " Co2Nb4Ti6,subst484208,0.5288562032164045,253.70031308564177,212.3321650297201,3.2721812515518636,"# generated using pymatgen data_Ti3Nb2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35043856 _cell_length_b 5.35043857 _cell_length_c 7.57757803 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Nb2Co _chemical_formula_sum 'Ti6 Nb4 Co2' _cell_volume 187.86237674 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83299088 0.16700912 0.25000000 1 Ti Ti1 1 0.83299188 0.66598377 0.25000000 1 Ti Ti2 1 0.33401623 0.16700812 0.25000000 1 Ti Ti3 1 0.16700812 0.83299188 0.75000000 1 Ti Ti4 1 0.16700912 0.33401623 0.75000000 1 Ti Ti5 1 0.66598377 0.83299188 0.75000000 1 Nb Nb6 1 0.33333300 0.66666700 0.43764840 1 Nb Nb7 1 0.66666700 0.33333300 0.56235260 1 Nb Nb8 1 0.66666700 0.33333300 0.93764840 1 Nb Nb9 1 0.33333300 0.66666700 0.06235160 1 Co Co10 1 0.00000000 1.00000000 0.50000000 1 Co Co11 1 0.00000000 1.00000000 1.00000000 1 " NiRu2Ta,agm003186637,0.4106458209182453,248.47904025081024,229.87836871213787,1.134286250886442,"# generated using pymatgen data_TaNiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81407965 _cell_length_b 3.81407965 _cell_length_c 3.71841491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNiRu2 _chemical_formula_sum 'Ta1 Ni1 Ru2' _cell_volume 54.09253880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ni Ni1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " TiNbRe2,agm001228998,0.2588042778208886,276.7889056003703,245.7120272966285,0.0214743317605553,"# generated using pymatgen data_TiNbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42061252 _cell_length_b 4.42061252 _cell_length_c 3.13661025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbRe2 _chemical_formula_sum 'Ti1 Nb1 Re2' _cell_volume 61.29505723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.50000000 0.49999986 1 Re Re2 1 0.00000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.00000000 0.00000000 1 " AlTi2V2,agm003387391,0.6646953381315286,262.3178848470334,221.7027475449748,6.999254343647908,"# generated using pymatgen data_Ti2AlV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94855498 _cell_length_b 4.94855494 _cell_length_c 4.94855498 _cell_angle_alpha 54.17897122 _cell_angle_beta 54.17891687 _cell_angle_gamma 54.17897122 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlV2 _chemical_formula_sum 'Ti2 Al1 V2' _cell_volume 74.04517558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28352925 0.28352979 0.28352925 1 Ti Ti1 1 0.71647031 0.71647167 0.71647031 1 Al Al2 1 0.49999976 0.50000071 0.49999976 1 V V3 1 0.91789821 0.91789996 0.91789821 1 V V4 1 0.08210135 0.08210151 0.08210135 1 " MgScAg2,agm002699532,0.3077046100937718,191.20629708532184,136.48550357633744,0.0850077681340732,"# generated using pymatgen data_MgScAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70552568 _cell_length_b 4.70552568 _cell_length_c 4.70552568 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScAg2 _chemical_formula_sum 'Mg1 Sc1 Ag2' _cell_volume 73.67318527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " ZrNbRuOs,agm001313536,1.0602384191794016,171.990316144489,152.06307927194752,12.330501145798818,"# generated using pymatgen data_ZrNbOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51452044 _cell_length_b 4.51452044 _cell_length_c 4.51452044 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbOsRu _chemical_formula_sum 'Zr1 Nb1 Os1 Ru1' _cell_volume 65.06087092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 1.00000000 0.00000000 1.00000000 1 Os Os2 1 0.25000000 0.25000000 0.25000000 1 Ru Ru3 1 0.75000000 0.75000000 0.75000000 1 " BeSiCoRu,agm001304857,0.1827188062219439,373.34818670791833,305.83515339310685,8.425815381737821e-06,"# generated using pymatgen data_BeCoSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89505340 _cell_length_b 3.89505340 _cell_length_c 3.89505340 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCoSiRu _chemical_formula_sum 'Be1 Co1 Si1 Ru1' _cell_volume 41.78546599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 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 " Sc2NiOs,agm001223043,0.1461347699246948,271.62759379476216,227.78463612912523,2.073781532661536e-12,"# generated using pymatgen data_Sc2NiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42191429 _cell_length_b 4.42191429 _cell_length_c 3.20317281 _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 62.63268216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.50000014 1 Os Os3 1 0.50000000 0.50000000 0.50000014 1 " Al2NbAu,agm001196351,0.231504052573387,272.88759569425315,203.5620393087756,0.0030520886690124,"# generated using pymatgen data_NbAl2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11603187 _cell_length_b 4.11603187 _cell_length_c 3.75117446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAl2Au _chemical_formula_sum 'Nb1 Al2 Au1' _cell_volume 63.55134135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.00000000 0.00000000 0.49999978 1 " ZrTc2Hf,agm001155904,0.4034126359148947,228.91003110951544,212.8390964226258,0.95139223224092,"# generated using pymatgen data_HfZrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23775540 _cell_length_b 3.23775540 _cell_length_c 6.48407791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTc2 _chemical_formula_sum 'Hf1 Zr1 Tc2' _cell_volume 67.97297807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zr Zr1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.00000000 0.75124345 1 Tc Tc3 1 0.00000000 0.00000000 0.24875660 1 " SrYHg2,agm002189698,0.3978159928915956,111.58617034632736,90.31827153952872,0.3733663414901764,"# generated using pymatgen data_SrYHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33972363 _cell_length_b 5.33972363 _cell_length_c 5.33972363 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYHg2 _chemical_formula_sum 'Sr1 Y1 Hg2' _cell_volume 107.65676898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Y Y1 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 " B2Co2Lu,agm002136922,0.2716263077541175,454.5688307513416,324.9892703528239,0.0532159630382581,"# generated using pymatgen data_Lu(CoB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06959319 _cell_length_b 5.06959319 _cell_length_c 5.06959319 _cell_angle_alpha 57.95951343 _cell_angle_beta 40.06994365 _cell_angle_gamma 40.06994365 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(CoB)2 _chemical_formula_sum 'Lu1 Co2 B2' _cell_volume 53.51089323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.50000000 0.75000004 0.25000004 1 Co Co2 1 0.50000000 0.25000004 -0.24999996 1 B B3 1 0.00000000 0.63600443 0.63600443 1 B B4 1 0.00000000 0.36399573 0.36399573 1 " Cr4IrMo,subst519067,0.757429848639858,300.9900289207736,265.9816682555143,11.552353183774184,"# generated using pymatgen data_Cr4MoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70950306 _cell_length_b 4.70950306 _cell_length_c 4.70950306 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4MoIr _chemical_formula_sum 'Cr4 Mo1 Ir1' _cell_volume 73.86016158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37361582 0.37361582 0.37361582 1 Cr Cr1 1 0.37361582 0.87915255 0.37361582 1 Cr Cr2 1 0.37361582 0.37361582 0.87915255 1 Cr Cr3 1 0.87915255 0.37361582 0.37361582 1 Ir Ir4 1 0.75000000 0.75000000 0.75000000 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " VCoRu2,agm001230018,0.6085800651728557,265.0426563290081,247.52629775939388,6.068335166610681,"# generated using pymatgen data_VCoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70385098 _cell_length_b 3.70385098 _cell_length_c 3.60125431 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCoRu2 _chemical_formula_sum 'V1 Co1 Ru2' _cell_volume 49.40385089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.50000010 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Ti2TcCd,agm001115295,0.402044561048462,268.9439352077172,231.53266694438608,1.0162571097917483,"# generated using pymatgen data_Ti2CdTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13844472 _cell_length_b 3.13844472 _cell_length_c 6.62197398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CdTc _chemical_formula_sum 'Ti2 Cd1 Tc1' _cell_volume 65.22535269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78511072 1 Ti Ti1 1 0.00000000 0.00000000 0.21488942 1 Cd Cd2 1 0.50000000 0.50000000 0.50000005 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " CTi2Bi,agm005103707,0.4006972802093382,381.7314806639409,246.79639245882169,1.064855625041491,"# generated using pymatgen data_Ti2BiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03583809 _cell_length_b 7.03583680 _cell_length_c 7.03583809 _cell_angle_alpha 26.67820648 _cell_angle_beta 26.67822287 _cell_angle_gamma 26.67820648 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2BiC _chemical_formula_sum 'Ti2 Bi1 C1' _cell_volume 61.90133655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94827486 0.94827842 0.94827486 1 Ti Ti1 1 0.71843150 0.71843419 0.71843150 1 Bi Bi2 1 0.50082837 0.50083025 0.50082837 1 C C3 1 0.33248933 0.33249058 0.33248933 1 " AlZr3,agm002135799,0.6355965435682677,194.65184065306403,172.69487288911918,4.813517616901333,"# generated using pymatgen data_Zr3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48060791 _cell_length_b 5.48060791 _cell_length_c 5.48060791 _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 'Zr6 Al2' _cell_volume 164.62136560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Zr Zr1 1 0.75000000 0.00000000 0.50000000 1 Zr Zr2 1 0.00000000 0.50000000 0.25000000 1 Zr Zr3 1 0.00000000 0.50000000 0.75000000 1 Zr Zr4 1 0.50000000 0.75000000 0.00000000 1 Zr Zr5 1 0.50000000 0.25000000 0.00000000 1 Al Al6 1 0.00000000 0.00000000 0.00000000 1 Al Al7 1 0.50000000 0.50000000 0.50000000 1 " OScY2Cd,agm001612418,0.2981719756075462,274.407729204999,198.3766065737488,0.0911487275522393,"# generated using pymatgen data_Y2ScCdO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71448367 _cell_length_b 4.71448367 _cell_length_c 4.43364188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScCdO _chemical_formula_sum 'Y2 Sc1 Cd1 O1' _cell_volume 98.54370403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Cd Cd3 1 0.50000000 0.50000000 0.50000011 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " LiO2Y2,agm002929478,0.2283359220709743,326.59978077143364,247.39862184333455,0.0028719417479155,"# generated using pymatgen data_LiY2O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51351708 _cell_length_b 6.51351708 _cell_length_c 6.51351708 _cell_angle_alpha 51.10479034 _cell_angle_beta 35.51642700 _cell_angle_gamma 35.51642700 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2O2 _chemical_formula_sum 'Li1 Y2 O2' _cell_volume 92.76994147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.00000000 0.66294427 0.66294427 1 Y Y2 1 0.00000000 0.33705566 0.33705566 1 O O3 1 -0.50000000 0.75000000 0.25000000 1 O O4 1 0.50000000 0.25000000 -0.25000000 1 " Ir2Mo4Ru2,subst1380838,0.6478469392539434,234.3663082573788,220.5682483012227,6.471708173124476,"# generated using pymatgen data_Mo2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84901776 _cell_length_b 3.87577341 _cell_length_c 7.75331140 _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 'Mo4 Ir2 Ru2' _cell_volume 115.66328447 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.12375459 1 Mo Mo1 1 0.00000000 0.75000000 0.87624541 1 Mo Mo2 1 0.00000000 0.25000000 0.62684857 1 Mo Mo3 1 0.00000000 0.75000000 0.37315143 1 Ir Ir4 1 0.50000000 0.25000000 0.37513535 1 Ir Ir5 1 0.50000000 0.75000000 0.62486465 1 Ru Ru6 1 0.50000000 0.25000000 0.87432741 1 Ru Ru7 1 0.50000000 0.75000000 0.12567259 1 " Ti2TaPt,agm001115037,0.4691848592640838,221.85040193871845,167.7698813644252,1.5980626863552163,"# generated using pymatgen data_TaTi2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16298637 _cell_length_b 3.16298637 _cell_length_c 6.37428103 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Pt _chemical_formula_sum 'Ta1 Ti2 Pt1' _cell_volume 63.77138466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75440742 1 Ti Ti2 1 0.00000000 0.00000000 0.24559243 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " Al5TiCo2,agm002252028,0.158754533450108,378.96519326330247,339.4492850820728,5.660673593538534e-09,"# generated using pymatgen data_TiAl5Co2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.65775746 _cell_length_b 7.65775746 _cell_length_c 7.65775746 _cell_angle_alpha 42.00816303 _cell_angle_beta 29.36368921 _cell_angle_gamma 29.36368921 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl5Co2 _chemical_formula_sum 'Ti1 Al5 Co2' _cell_volume 107.71946141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 0.49999997 1 Al Al2 1 0.50000000 0.14642664 -0.35357336 1 Al Al3 1 -0.50000000 0.64642664 0.14642664 1 Al Al4 1 -0.50000000 0.85357331 0.35357331 1 Al Al5 1 0.50000000 0.35357331 -0.14642669 1 Co Co6 1 0.00000000 0.24228812 0.24228812 1 Co Co7 1 0.00000000 0.75771180 0.75771180 1 " LiNbRu2,agm002158218,0.7095719575535995,208.9539807532028,174.3839400340917,6.509894719072817,"# generated using pymatgen data_LiNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27127825 _cell_length_b 4.27127825 _cell_length_c 4.27127825 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbRu2 _chemical_formula_sum 'Li1 Nb1 Ru2' _cell_volume 55.10088744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 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 " LiAlZrRh,agm001380924,0.5661752258339792,264.4981501946826,205.3945984455033,4.023711229075172,"# generated using pymatgen data_LiZrAlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42123692 _cell_length_b 4.42123692 _cell_length_c 4.42123692 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrAlRh _chemical_formula_sum 'Li1 Zr1 Al1 Rh1' _cell_volume 61.11057433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Ni2ZnGa,agm001217943,0.2742910606961414,212.09438977057627,175.4888945160382,0.0323276799958516,"# generated using pymatgen data_ZnGaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87329511 _cell_length_b 3.87329511 _cell_length_c 3.10612317 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaNi2 _chemical_formula_sum 'Zn1 Ga1 Ni2' _cell_volume 46.59934896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000012 1 Ga Ga1 1 0.00000000 0.00000000 0.50000012 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.00000000 1 " YZrRe4,agm003199974,1.2191807739058091,158.55979285194493,133.1408025764609,13.231886015501017,"# generated using pymatgen data_YZrRe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31017164 _cell_length_b 5.31017164 _cell_length_c 5.31017164 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrRe4 _chemical_formula_sum 'Y1 Zr1 Re4' _cell_volume 105.87920672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.75000000 0.75000000 0.75000000 1 Re Re2 1 0.62572150 0.12475950 0.12475950 1 Re Re3 1 0.12475950 0.12475950 0.12475950 1 Re Re4 1 0.12475950 0.12475950 0.62572150 1 Re Re5 1 0.12475950 0.62572150 0.12475950 1 " TcRu,agm002026447,0.5318291673021124,284.40373072768296,272.9515925187828,4.2804160853420985,"# generated using pymatgen data_TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70971222 _cell_length_b 4.29498871 _cell_length_c 4.69594212 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRu _chemical_formula_sum 'Tc2 Ru2' _cell_volume 54.65223562 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91351509 1 Tc Tc1 1 0.50000000 0.50000000 0.08648514 1 Ru Ru2 1 0.00000000 0.50000000 0.58096940 1 Ru Ru3 1 0.50000000 0.00000000 0.41903083 1 " N2TiZr,agm002346313,0.667228827193917,464.1701112175144,368.7350773164571,11.778602690374967,"# generated using pymatgen data_ZrTiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34865148 _cell_length_b 5.34865199 _cell_length_c 5.34865148 _cell_angle_alpha 33.82469211 _cell_angle_beta 33.82466452 _cell_angle_gamma 33.82469211 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiN2 _chemical_formula_sum 'Zr1 Ti1 N2' _cell_volume 42.25104840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000018 0.50000018 0.50000018 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 0.25585550 0.25585550 0.25585550 1 N N3 1 0.74414482 0.74414482 0.74414482 1 " SiTiLu,agm003201436,0.347049190047363,290.0394326713005,234.1856908089001,0.3965120583269197,"# generated using pymatgen data_LuTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92943923 _cell_length_b 3.92943923 _cell_length_c 7.32470656 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTiSi _chemical_formula_sum 'Lu2 Ti2 Si2' _cell_volume 113.09707774 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.34470545 1 Lu Lu1 1 0.50000000 0.00000000 0.65529439 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.75244196 1 Si Si5 1 0.50000000 0.00000000 0.24755788 1 " VNbMo2,agm001230291,0.3443390103676133,281.713290842308,247.7098714890228,0.3953847550401977,"# generated using pymatgen data_NbVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41041474 _cell_length_b 4.41041474 _cell_length_c 3.13164145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVMo2 _chemical_formula_sum 'Nb1 V1 Mo2' _cell_volume 60.91593228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 V V1 1 0.50000000 0.50000000 0.50000014 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.00000000 0.00000000 1 " AlSiNi,agm003160619,0.3022577888519498,389.3683835792581,337.5210045802827,0.1771616089865187,"# generated using pymatgen data_AlSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87009228 _cell_length_b 3.87009228 _cell_length_c 3.87009228 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiNi _chemical_formula_sum 'Al1 Si1 Ni1' _cell_volume 40.98726726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 " Si3YPt,agm002241075,0.717653888148674,248.44884434801904,163.7552100822815,6.315593725089654,"# generated using pymatgen data_YSi3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60973079 _cell_length_b 5.60973079 _cell_length_c 5.60973079 _cell_angle_alpha 64.56296956 _cell_angle_beta 44.37651245 _cell_angle_gamma 44.37651245 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSi3Pt _chemical_formula_sum 'Y1 Si3 Pt1' _cell_volume 85.14267483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99677835 0.99677835 1 Si Si1 1 0.50000000 0.23241346 -0.26758654 1 Si Si2 1 -0.50000000 0.73241346 0.23241346 1 Si Si3 1 0.00000000 0.59755524 0.59755524 1 Pt Pt4 1 0.00000000 0.35083670 0.35083670 1 " P2NiHf,agm002350316,0.3455160758821788,299.87793693361346,237.3765836978721,0.3889820641179947,"# generated using pymatgen data_HfNiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55856856 _cell_length_b 3.55856856 _cell_length_c 8.74690457 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNiP2 _chemical_formula_sum 'Hf2 Ni2 P4' _cell_volume 110.76564037 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23090887 1 Hf Hf1 1 0.00000000 0.50000000 0.76909117 1 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 P P4 1 0.50000000 0.00000000 0.65959742 1 P P5 1 0.00000000 0.50000000 0.34040258 1 P P6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.50000000 0.50000000 0.00000000 1 " AlTi2Nb,agm001116484,0.7499025598517589,229.3817156723448,194.12123090548533,8.256281571689065,"# generated using pymatgen data_Ti2NbAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27431679 _cell_length_b 3.27431679 _cell_length_c 6.15715298 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbAl _chemical_formula_sum 'Ti2 Nb1 Al1' _cell_volume 66.01176324 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75757214 1 Ti Ti1 1 0.00000000 0.00000000 0.24242765 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.49999989 1 " ScTiRh2,agm001116075,0.535924016872087,205.2012825582973,166.93521551685188,2.701311418190204,"# generated using pymatgen data_ScTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06750269 _cell_length_b 3.06750269 _cell_length_c 6.52459970 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiRh2 _chemical_formula_sum 'Sc1 Ti1 Rh2' _cell_volume 61.39369555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76730843 1 Rh Rh3 1 0.00000000 0.00000000 0.23269181 1 " Mn8Nb4,subst31351,1.2698438961955172,238.94297514537513,210.11194534230765,21.919203975989934,"# generated using pymatgen data_Mn2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75435988 _cell_length_b 4.75435988 _cell_length_c 7.80138496 _cell_angle_alpha 89.99997795 _cell_angle_beta 90.00002205 _cell_angle_gamma 119.99998953 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Nb _chemical_formula_sum 'Mn8 Nb4' _cell_volume 152.71668603 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17121238 0.34242335 0.75000073 1 Mn Mn1 1 0.82879860 0.17120240 0.25000030 1 Mn Mn2 1 0.34240338 0.17120124 0.24999887 1 Mn Mn3 1 0.65757765 0.82878862 0.75000073 1 Mn Mn4 1 -0.00000022 1.00000022 -0.00001133 1 Mn Mn5 1 1.00000027 0.99999973 0.50001137 1 Mn Mn6 1 0.82879976 0.65759762 0.24999787 1 Mn Mn7 1 0.17121029 0.82878971 0.75000064 1 Nb Nb8 1 0.33333363 0.66666637 0.43766795 1 Nb Nb9 1 0.66666688 0.33333312 0.93767581 1 Nb Nb10 1 0.66666683 0.33333317 0.56232180 1 Nb Nb11 1 0.33333354 0.66666646 0.06233524 1 " CrRu3,agm002145538,0.6832431034915623,284.14906912515687,269.8375821572421,9.11769129756456,"# generated using pymatgen data_CrRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32675281 _cell_length_b 5.32675095 _cell_length_c 4.19303871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRu3 _chemical_formula_sum 'Cr2 Ru6' _cell_volume 103.03490819 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000038 1 Cr Cr1 1 0.66666672 0.33333345 0.25000013 1 Ru Ru2 1 0.16975416 0.33950833 0.25000013 1 Ru Ru3 1 0.66049192 0.83024624 0.25000013 1 Ru Ru4 1 0.16975432 0.83024624 0.25000013 1 Ru Ru5 1 0.83024607 0.66049213 0.75000038 1 Ru Ru6 1 0.33950831 0.16975422 0.75000038 1 Ru Ru7 1 0.83024591 0.16975422 0.75000038 1 " Zr5Ru,agm003204163,0.7527893785740918,181.62150204352807,162.38706771287548,6.9520790782967,"# generated using pymatgen data_Zr5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23394427 _cell_length_b 3.23394427 _cell_length_c 11.71786396 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Ru _chemical_formula_sum 'Zr5 Ru1' _cell_volume 122.55005614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.86268529 1 Zr Zr1 1 0.00000000 0.00000000 0.13731476 1 Zr Zr2 1 0.50000000 0.50000000 0.68377580 1 Zr Zr3 1 0.50000000 0.50000000 0.31622425 1 Zr Zr4 1 0.00000000 0.00000000 0.50000003 1 Ru Ru5 1 0.50000000 0.50000000 0.00000000 1 " TiNbWRe,agm001293969,0.3778996453690371,271.4341149443833,234.23484969352893,0.7094084935688157,"# generated using pymatgen data_TiNbReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45006860 _cell_length_b 4.45006860 _cell_length_c 4.45006860 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbReW _chemical_formula_sum 'Ti1 Nb1 Re1 W1' _cell_volume 62.31392698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.50000000 1.50000000 -0.50000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " NiRh,agm003190809,0.2596262186936671,275.9773297788288,256.3192258502199,0.0233876496701273,"# generated using pymatgen data_NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49295089 _cell_length_b 4.49295089 _cell_length_c 4.49295089 _cell_angle_alpha 69.06893469 _cell_angle_beta 47.26392698 _cell_angle_gamma 47.26392698 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiRh _chemical_formula_sum 'Ni2 Rh2' _cell_volume 48.02361881 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 -0.50000000 0.74999995 0.24999995 1 Rh Rh2 1 0.50000000 0.24999995 -0.25000005 1 Rh Rh3 1 0.00000000 0.49999990 0.49999990 1 " TcRe3,agm001281037,0.8628338512615522,203.20061241558648,188.57552374297677,10.712534908558371,"# generated using pymatgen data_Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73447247 _cell_length_b 4.73447247 _cell_length_c 4.73447247 _cell_angle_alpha 70.67050245 _cell_angle_beta 48.27929511 _cell_angle_gamma 48.27929511 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Tc _chemical_formula_sum 'Re3 Tc1' _cell_volume 57.91816779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999995 0.74999995 1 Re Re1 1 0.50000000 0.74999995 0.24999995 1 Re Re2 1 0.00000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " Ta2Ti2,subst1279225,1.2744440892740714,182.90756463033287,149.02600375492847,15.736173025562314,"# generated using pymatgen data_TaTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84834272 _cell_length_b 4.49735845 _cell_length_c 5.71237954 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.28232161 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi _chemical_formula_sum 'Ta2 Ti2' _cell_volume 68.63849591 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.20716094 0.25000000 0.64212257 1 Ti Ti1 1 0.79283906 0.75000000 0.35787743 1 Ta Ta2 1 0.77488401 0.75000000 0.86226752 1 Ta Ta3 1 0.22511599 0.25000000 0.13773248 1 " NiGa3Ru2,agm003436185,0.4287705556205411,182.4874744409566,159.72574388939094,0.99082899505763,"# generated using pymatgen data_Ga3NiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99438151 _cell_length_b 2.99438151 _cell_length_c 8.65742770 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3NiRu2 _chemical_formula_sum 'Ga3 Ni1 Ru2' _cell_volume 77.62527270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.00000000 0.00000000 0.66133399 1 Ga Ga2 1 0.00000000 0.00000000 0.33866608 1 Ni Ni3 1 0.50000000 0.50000000 0.50000003 1 Ru Ru4 1 0.50000000 0.50000000 0.82459747 1 Ru Ru5 1 0.50000000 0.50000000 0.17540260 1 " Al2Ni2La,agm002133522,0.5025269202500534,208.5269217266037,153.7639199380827,1.9528321796175645,"# generated using pymatgen data_La(AlNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02161686 _cell_length_b 6.02161686 _cell_length_c 6.02161686 _cell_angle_alpha 56.12585923 _cell_angle_beta 38.85964731 _cell_angle_gamma 38.85964731 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(AlNi)2 _chemical_formula_sum 'La1 Al2 Ni2' _cell_volume 85.28265933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.75000000 1 Al Al2 1 0.50000000 0.75000000 0.25000000 1 Ni Ni3 1 0.00000000 0.61590939 0.61590939 1 Ni Ni4 1 0.00000000 0.38409057 0.38409057 1 " H2Ti2Tc,agm002925054,0.2961286642002904,644.5720889338501,340.32040313097514,0.1459892667699275,"# generated using pymatgen data_Ti2TcH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64529818 _cell_length_b 5.64529818 _cell_length_c 5.64529818 _cell_angle_alpha 45.72119377 _cell_angle_beta 31.88876939 _cell_angle_gamma 31.88876939 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcH2 _chemical_formula_sum 'Ti2 Tc1 H2' _cell_volume 50.04079559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64275018 0.64275018 1 Ti Ti1 1 0.00000000 0.35724961 0.35724961 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999985 0.24999985 1 H H4 1 0.50000000 0.24999985 0.74999985 1 " NSbLa3,agm002224326,0.6888595011376438,201.05306258330663,124.69654471330544,4.345289593114988,"# generated using pymatgen data_La3SbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00991854 _cell_length_b 5.00991854 _cell_length_c 5.00991854 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3SbN _chemical_formula_sum 'La3 Sb1 N1' _cell_volume 125.74536742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.50000000 0.50000000 1 La La1 1 0.50000000 0.00000000 0.50000000 1 La La2 1 0.50000000 0.50000000 0.00000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " ZnRu3,agm003165746,0.4371392787379729,256.73932217083774,237.4673983373981,1.6216500692196865,"# generated using pymatgen data_ZnRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70605984 _cell_length_b 2.70605889 _cell_length_c 8.46904453 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRu3 _chemical_formula_sum 'Zn1 Ru3' _cell_volume 53.70808135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000010 1 Ru Ru1 1 0.00000000 0.00000000 0.75694144 1 Ru Ru2 1 0.00000000 0.00000000 0.24305875 1 Ru Ru3 1 0.33333351 0.66666701 0.00000000 1 " Nb2S2Ta2,subst2273459,0.5786919871681937,256.5916348019246,208.7901777946152,4.390931859690367,"# generated using pymatgen data_TaNbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30851965 _cell_length_b 3.30851965 _cell_length_c 9.01886816 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbS _chemical_formula_sum 'Ta2 Nb2 S2' _cell_volume 98.72325680 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.00000000 0.50000000 0.61836856 1 S S1 1 0.50000000 0.00000000 0.38163144 1 Nb Nb2 1 0.50000000 0.00000000 0.72075782 1 Nb Nb3 1 0.00000000 0.50000000 0.27924218 1 Ta Ta4 1 0.00000000 0.50000000 0.91394388 1 Ta Ta5 1 0.50000000 0.00000000 0.08605612 1 " Mn2W,agm003203261,0.7014810461492038,286.2255034217725,244.278468440229,8.85807538017269,"# generated using pymatgen data_Mn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67260902 _cell_length_b 4.67260902 _cell_length_c 4.67260902 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2W _chemical_formula_sum 'Mn4 W2' _cell_volume 72.13787283 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62500000 1.87500000 -0.62500000 1 Mn Mn1 1 -0.62500000 1.37500000 -0.62500000 1 Mn Mn2 1 -0.62500000 1.37500000 -0.12500000 1 Mn Mn3 1 -0.12500000 1.37500000 -0.62500000 1 W W4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 -0.25000000 0.75000000 -0.25000000 1 " Be3NiRh2,agm003437823,0.2402937349909647,388.144515265901,296.1122122977697,0.008472942404977,"# generated using pymatgen data_Be3NiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72047622 _cell_length_b 2.72047622 _cell_length_c 8.03658599 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3NiRh2 _chemical_formula_sum 'Be3 Ni1 Rh2' _cell_volume 59.47869929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.00000000 0.00000000 0.65835037 1 Be Be2 1 0.00000000 0.00000000 0.34164953 1 Ni Ni3 1 0.50000000 0.50000000 0.49999997 1 Rh Rh4 1 0.50000000 0.50000000 0.82559539 1 Rh Rh5 1 0.50000000 0.50000000 0.17440451 1 " NV2Os,agm001971090,0.5869900931737353,380.1279789432508,266.4384857060349,5.877506690709514,"# generated using pymatgen data_V2OsN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65472060 _cell_length_b 6.65472093 _cell_length_c 6.65472060 _cell_angle_alpha 24.37419868 _cell_angle_beta 24.37422904 _cell_angle_gamma 24.37419868 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2OsN _chemical_formula_sum 'V2 Os1 N1' _cell_volume 44.12392628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27616509 0.27616395 0.27616509 1 V V1 1 0.72383618 0.72383321 0.72383618 1 Os Os2 1 0.50000061 0.49999856 0.50000061 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " TaRe,agm001191648,0.1576050542066289,238.21591620421185,227.88214515317335,2.2355382783443183e-09,"# generated using pymatgen data_TaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16945662 _cell_length_b 3.16945662 _cell_length_c 3.16945662 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRe _chemical_formula_sum 'Ta1 Re1' _cell_volume 31.83863462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Re Re1 1 0.00000000 0.00000000 0.00000000 1 " Sc2InTl,agm003192438,0.2724525947847101,176.16637292535108,119.90760803826063,0.0203787237275787,"# generated using pymatgen data_Sc2TlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99462422 _cell_length_b 4.99462422 _cell_length_c 4.99462422 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlIn _chemical_formula_sum 'Sc2 Tl1 In1' _cell_volume 88.10356042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 " Mg2RhPt,agm001093554,0.114477277355956,239.10609598729144,170.42129702269062,8.768169399057715e-67,"# generated using pymatgen data_Mg2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38291852 _cell_length_b 4.38291852 _cell_length_c 4.38291852 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PtRh _chemical_formula_sum 'Mg2 Pt1 Rh1' _cell_volume 59.53538883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 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 " SiNiNb,agm002382459,0.2928041309220823,315.35972186444303,270.77486961017945,0.1033269662841302,"# generated using pymatgen data_NbSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53642090 _cell_length_b 3.53642090 _cell_length_c 6.38916323 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSiNi _chemical_formula_sum 'Nb2 Si2 Ni2' _cell_volume 79.90461839 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85979891 1 Nb Nb1 1 0.50000000 0.00000000 0.14020103 1 Si Si2 1 0.00000000 0.50000000 0.27137637 1 Si Si3 1 0.50000000 0.00000000 0.72862363 1 Ni Ni4 1 0.50000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.00000000 0.50000000 1 " SiTc2,agm003161307,0.4324692886865461,327.95880607724774,299.9239174225051,1.9418881278504692,"# generated using pymatgen data_SiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07429118 _cell_length_b 5.07429118 _cell_length_c 5.07429118 _cell_angle_alpha 47.79832818 _cell_angle_beta 33.29334742 _cell_angle_gamma 33.29334742 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTc2 _chemical_formula_sum 'Si1 Tc2' _cell_volume 39.21126537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 0.00000000 0.34090196 0.34090196 1 Tc Tc2 1 0.00000000 0.65909822 0.65909822 1 " CrMoTc2,subst533974,1.4202237815013588,212.34947072091197,184.4001976082081,22.063825726693103,"# generated using pymatgen data_CrTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00047619 _cell_length_b 3.00047619 _cell_length_c 6.11543246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc2Mo _chemical_formula_sum 'Cr1 Tc2 Mo1' _cell_volume 55.05636608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49418520 1 Mo Mo1 1 0.50000000 0.50000000 0.74120858 1 Tc Tc2 1 0.00000000 0.00000000 0.99074531 1 Tc Tc3 1 0.50000000 0.50000000 0.27385990 1 " HMgPt,agm002153891,0.294401588730047,799.4891257006552,291.8127795736018,0.1179131996189709,"# generated using pymatgen data_MgHPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10160393 _cell_length_b 3.10160393 _cell_length_c 3.57216067 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgHPt _chemical_formula_sum 'Mg1 H1 Pt1' _cell_volume 34.36399604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt2 1 0.50000000 0.50000000 0.50000000 1 " Li2Mg,agm003161408,0.3853774605689581,282.18807274515683,227.87091789931097,0.7799710570726688,"# generated using pymatgen data_Li2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82474039 _cell_length_b 4.82473870 _cell_length_c 2.99342815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mg _chemical_formula_sum 'Li2 Mg1' _cell_volume 60.34581643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43689214 1 Li Li1 1 0.33333351 0.66666701 0.56310818 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 " BeNbPt2,agm001119266,0.3053550056287746,253.30551096627477,203.41706803913831,0.1178048968522875,"# generated using pymatgen data_BeNbPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77243083 _cell_length_b 2.77243083 _cell_length_c 7.01227604 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbPt2 _chemical_formula_sum 'Be1 Nb1 Pt2' _cell_volume 53.89896729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Pt Pt2 1 0.00000000 0.00000000 0.79366889 1 Pt Pt3 1 0.00000000 0.00000000 0.20633115 1 " SSc2Sn,agm005109991,0.4057184327110752,219.50811249606105,132.60860695145556,0.6140140209734157,"# generated using pymatgen data_Sc2SnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78668728 _cell_length_b 7.78668657 _cell_length_c 7.78668728 _cell_angle_alpha 26.04818438 _cell_angle_beta 26.04821892 _cell_angle_gamma 26.04818438 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnS _chemical_formula_sum 'Sc2 Sn1 S1' _cell_volume 80.20097700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93462614 0.93462614 0.93462614 1 Sc Sc1 1 0.73195950 0.73195950 0.73195950 1 Sn Sn2 1 0.50081242 0.50081242 0.50081242 1 S S3 1 0.33261612 0.33261612 0.33261612 1 " Si2CaNi,agm003264227,0.3436275913201809,310.16214493923854,241.08258529016788,0.3792153939710535,"# generated using pymatgen data_CaSi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84847829 _cell_length_b 3.84847694 _cell_length_c 10.48133832 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2Ni _chemical_formula_sum 'Ca2 Si4 Ni2' _cell_volume 134.43899297 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.25000000 1 Ca Ca1 1 0.33333351 0.66666701 0.75000000 1 Si Si2 1 0.66666672 0.33333345 0.93685780 1 Si Si3 1 0.33333351 0.66666701 0.43685780 1 Si Si4 1 0.33333351 0.66666701 0.06314220 1 Si Si5 1 0.66666672 0.33333345 0.56314220 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Ni Ni7 1 0.00000000 0.00000000 0.50000000 1 " GeNbTc2,agm001207975,0.4056218196927864,239.96496353902333,216.7478022442524,0.9994399167953616,"# generated using pymatgen data_NbTc2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28689473 _cell_length_b 4.28689473 _cell_length_c 3.19549849 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Ge _chemical_formula_sum 'Nb1 Tc2 Ge1' _cell_volume 58.72516609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000027 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 Ge Ge3 1 0.00000000 0.00000000 0.50000027 1 " Rh2CdRe,agm001125905,0.3239840610925619,219.62587231532115,199.02617407058804,0.1956697321289795,"# generated using pymatgen data_CdReRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78812358 _cell_length_b 2.78812358 _cell_length_c 7.66921069 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdReRh2 _chemical_formula_sum 'Cd1 Re1 Rh2' _cell_volume 59.61763017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.50000004 1 Re Re1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77154516 1 Rh Rh3 1 0.00000000 0.00000000 0.22845491 1 " ScY2,agm003158373,0.5618838909828623,162.03810254749325,144.17036698210404,2.745908870244057,"# generated using pymatgen data_Y2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56766641 _cell_length_b 7.56766641 _cell_length_c 7.56766641 _cell_angle_alpha 37.52857673 _cell_angle_beta 26.29503670 _cell_angle_gamma 26.29503670 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Sc _chemical_formula_sum 'Y2 Sc1' _cell_volume 84.92456456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66092541 0.66092541 1 Y Y1 1 0.00000000 0.33907459 0.33907459 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 " AlGeRu2,agm001113434,0.4780703111044387,216.25870598138167,168.4705932488861,1.740593448275432,"# generated using pymatgen data_AlGeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98199930 _cell_length_b 2.98199930 _cell_length_c 5.97624864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGeRu2 _chemical_formula_sum 'Al1 Ge1 Ru2' _cell_volume 53.14271415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000000 1 Ge Ge1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.75618410 1 Ru Ru3 1 0.00000000 0.00000000 0.24381585 1 " Al3CaAu,agm002327371,0.3309360409258221,274.5608933763135,195.2374046436075,0.2290575310088949,"# generated using pymatgen data_CaAl3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38112453 _cell_length_b 6.38112453 _cell_length_c 6.38112453 _cell_angle_alpha 55.42168150 _cell_angle_beta 38.39329796 _cell_angle_gamma 38.39329796 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl3Au _chemical_formula_sum 'Ca1 Al3 Au1' _cell_volume 99.48066009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01112741 0.01112741 1 Al Al1 1 0.50000000 0.25952644 -0.24047356 1 Al Al2 1 0.00000000 0.40575567 0.40575567 1 Al Al3 1 -0.50000000 0.75952644 0.25952644 1 Au Au4 1 0.00000000 0.62630218 0.62630218 1 " ZrNbMo,agm001277566,0.8350809067027495,206.0642175204617,177.07709352385749,9.474729019807617,"# generated using pymatgen data_ZrNbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52497579 _cell_length_b 4.52497421 _cell_length_c 3.03355734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbMo _chemical_formula_sum 'Zr1 Nb1 Mo1' _cell_volume 53.79168609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01513537 1 Nb Nb1 1 0.66666672 0.33333345 0.63536351 1 Mo Mo2 1 0.33333351 0.66666701 0.34950142 1 " GeRhPd,agm001235120,0.1472676770935174,226.57930459917395,192.4397043667329,4.160984779314169e-12,"# generated using pymatgen data_GePdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04024832 _cell_length_b 4.04024832 _cell_length_c 4.04024832 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePdRh _chemical_formula_sum 'Ge1 Pd1 Rh1' _cell_volume 46.63469902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 -0.50000000 1.50000000 -0.50000000 1 " B2Mo,agm003201487,0.3646022982744464,575.3487843529409,435.06768111266166,1.0439249761434806,"# generated using pymatgen data_B2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16383801 _cell_length_b 7.16383851 _cell_length_c 7.16383801 _cell_angle_alpha 24.16956813 _cell_angle_beta 24.16959055 _cell_angle_gamma 24.16956813 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2Mo _chemical_formula_sum 'B4 Mo2' _cell_volume 54.16698122 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66768452 0.66768176 0.66768452 1 B B1 1 0.33231727 0.33231590 0.33231727 1 B B2 1 0.81822438 0.81822100 0.81822438 1 B B3 1 0.18177741 0.18177666 0.18177741 1 Mo Mo4 1 0.92427585 0.92427203 0.92427585 1 Mo Mo5 1 0.07572594 0.07572563 0.07572594 1 " ZrRu2Sb,agm003186700,0.5137131696781081,160.17905572715148,125.85843786750472,1.7406586645604103,"# generated using pymatgen data_ZrSbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35024094 _cell_length_b 4.35024094 _cell_length_c 3.50018211 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSbRu2 _chemical_formula_sum 'Zr1 Sb1 Ru2' _cell_volume 66.23953335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " HCAl2V6,agm004930361,0.7830354905025346,281.6707673347671,178.17144554140853,8.401995546508845,"# generated using pymatgen data_Al2V6HC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47989101 _cell_length_b 5.47989101 _cell_length_c 5.47989101 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2V6HC _chemical_formula_sum 'Al2 V6 H1 C1' _cell_volume 116.35921015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Al Al1 1 0.75000000 0.75000000 0.75000000 1 V V2 1 0.74229370 0.74229370 0.25770630 1 V V3 1 0.25770630 0.74229370 0.74229370 1 V V4 1 0.74229370 0.25770630 0.74229370 1 V V5 1 0.25770630 0.74229370 0.25770630 1 V V6 1 0.74229370 0.25770630 0.25770630 1 V V7 1 0.25770630 0.25770630 0.74229370 1 H H8 1 0.50000000 0.50000000 0.50000000 1 C C9 1 0.00000000 0.00000000 0.00000000 1 " NbTc2Hf,agm001149976,0.2881677863877422,262.7478753442305,245.79715546165423,0.0792049552481393,"# generated using pymatgen data_HfNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18375869 _cell_length_b 3.18375869 _cell_length_c 6.40076219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbTc2 _chemical_formula_sum 'Hf1 Nb1 Tc2' _cell_volume 64.88016992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.75859115 1 Tc Tc3 1 0.00000000 0.00000000 0.24140895 1 " ScHfOs2,agm001223692,0.2437996614771223,233.63773514348415,202.13223799617785,0.0073107371303922,"# generated using pymatgen data_HfScOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51981366 _cell_length_b 4.51981366 _cell_length_c 3.20357613 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScOs2 _chemical_formula_sum 'Hf1 Sc1 Os2' _cell_volume 65.44494547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Sc Sc1 1 0.00000000 0.00000000 0.49999972 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.50000000 0.00000000 1 " Cr4MoNb,subst1765637,1.2551327173843303,241.89489661282377,205.89157107699165,21.2312782594174,"# generated using pymatgen data_NbCr4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81165806 _cell_length_b 4.81165806 _cell_length_c 4.81165806 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr4Mo _chemical_formula_sum 'Nb1 Cr4 Mo1' _cell_volume 78.77152841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62502688 0.62502588 0.12492036 1 Cr Cr1 1 0.62502688 0.12492036 0.62502588 1 Cr Cr2 1 0.62502688 0.62502588 0.62502588 1 Cr Cr3 1 0.12492136 0.62502588 0.62502588 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.25000000 0.25000000 0.25000000 1 " Si2ScCo2,agm002945372,0.1990248085073235,380.177690878177,316.0750219310893,0.0001497977467745,"# generated using pymatgen data_Sc(CoSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43968459 _cell_length_b 5.43968459 _cell_length_c 5.43968459 _cell_angle_alpha 58.02581265 _cell_angle_beta 40.11359212 _cell_angle_gamma 40.11359212 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(CoSi)2 _chemical_formula_sum 'Sc1 Co2 Si2' _cell_volume 66.22340490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.50000000 0.75000000 0.25000000 1 Co Co2 1 0.50000000 0.25000000 -0.25000000 1 Si Si3 1 0.00000000 0.62426252 0.62426252 1 Si Si4 1 0.00000000 0.37573744 0.37573744 1 " Be5Ta,agm002138533,0.4035117965581973,562.7010281464359,387.55386984143297,1.73952415110663,"# generated using pymatgen data_TaBe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39258465 _cell_length_b 4.39258311 _cell_length_c 3.33351052 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe5 _chemical_formula_sum 'Ta1 Be5' _cell_volume 55.70222436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.66666672 0.33333345 0.00000000 1 Be Be2 1 0.33333351 0.66666701 0.00000000 1 Be Be3 1 0.50000012 0.50000023 0.50000000 1 Be Be4 1 0.50000000 0.00000000 0.50000000 1 Be Be5 1 0.00000012 0.50000023 0.50000000 1 " Sc2YZr,agm003184593,0.5789407377614618,187.5565423521246,168.976330717431,3.550307521047448,"# generated using pymatgen data_YZrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63363756 _cell_length_b 4.63363756 _cell_length_c 4.56249733 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrSc2 _chemical_formula_sum 'Y1 Zr1 Sc2' _cell_volume 97.95954179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Zr Zr1 1 0.00000000 0.00000000 0.49999990 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.50000000 0.00000000 1 " LiOY2Hg,agm001614197,0.4600705647259742,229.4447199410592,154.3522942186951,1.3476923271647587,"# generated using pymatgen data_LiY2HgO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78440333 _cell_length_b 4.78440333 _cell_length_c 3.98993880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2HgO _chemical_formula_sum 'Li1 Y2 Hg1 O1' _cell_volume 91.33175472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999976 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.49999976 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " AlZnY2,agm002632973,0.3003885210203648,197.35388783792547,157.5035085836753,0.0778481389915421,"# generated using pymatgen data_Y2AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02101660 _cell_length_b 5.02101660 _cell_length_c 5.02101660 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AlZn _chemical_formula_sum 'Y2 Al1 Zn1' _cell_volume 89.50761258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 -0.25000000 0.75000000 -0.25000000 1 Y Y1 1 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 -0.50000000 1.50000000 -0.50000000 1 " HCrRh2,agm005113230,0.3776778524323305,424.91658330399,301.3963157865969,0.9107216858623144,"# generated using pymatgen data_CrHRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66255765 _cell_length_b 6.66255725 _cell_length_c 6.66255765 _cell_angle_alpha 23.36975386 _cell_angle_beta 23.36977939 _cell_angle_gamma 23.36975386 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHRh2 _chemical_formula_sum 'Cr1 H1 Rh2' _cell_volume 40.85775710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50012740 0.50012740 0.50012740 1 H H1 1 0.66359530 0.66359530 0.66359530 1 Rh Rh2 1 0.06527148 0.06527148 0.06527148 1 Rh Rh3 1 0.26932292 0.26932292 0.26932292 1 " Re,agm002127617,0.7317948407665439,195.25680188490747,182.31564663259635,7.297342941063936,"# generated using pymatgen data_Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74808339 _cell_length_b 2.74808243 _cell_length_c 4.44638518 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re _chemical_formula_sum Re2 _cell_volume 29.08019577 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999985 1 Re Re1 1 0.66666672 0.33333345 0.24999997 1 " LiCoZn2,agm002157516,0.1649986016991502,274.6077373531157,210.33239677017104,4.3451132567900484e-08,"# generated using pymatgen data_LiZn2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05539196 _cell_length_b 4.05539196 _cell_length_c 4.05539196 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn2Co _chemical_formula_sum 'Li1 Zn2 Co1' _cell_volume 47.16105461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn2 1 -0.75000000 2.25000000 -0.75000000 1 Co Co3 1 -0.50000000 1.50000000 -0.50000000 1 " NMgY3,agm002536491,0.3962500009980113,235.48715053266253,165.7483788515465,0.6703343810820883,"# generated using pymatgen data_Y3MgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82281842 _cell_length_b 4.82281842 _cell_length_c 4.82281842 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3MgN _chemical_formula_sum 'Y3 Mg1 N1' _cell_volume 112.17671863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.00000000 0.50000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Mg Mg3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " AlTi2Zr,agm001197829,0.5257092368202881,244.5948517547915,216.569123773456,3.261197625846134,"# generated using pymatgen data_ZrTi2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12371553 _cell_length_b 4.12371553 _cell_length_c 4.11495263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Al _chemical_formula_sum 'Zr1 Ti2 Al1' _cell_volume 69.97489192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.50000000 1 " Ti2RhRe,agm002744701,0.124485151150815,314.5952894402902,281.3351975382392,1.2025143149900252e-28,"# generated using pymatgen data_Ti2ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34357823 _cell_length_b 4.34357823 _cell_length_c 4.34357823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReRh _chemical_formula_sum 'Ti2 Re1 Rh1' _cell_volume 57.94659826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " SiVZr,agm002188495,0.3029872164741097,329.94637045958865,286.9425662036763,0.1541653746656636,"# generated using pymatgen data_ZrVSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58211691 _cell_length_b 7.58211691 _cell_length_c 7.58211691 _cell_angle_alpha 39.96736093 _cell_angle_beta 27.96853916 _cell_angle_gamma 27.96853916 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrVSi _chemical_formula_sum 'Zr2 V2 Si2' _cell_volume 95.68758368 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67656133 0.67656133 1 Zr Zr1 1 0.00000000 0.32343890 0.32343890 1 V V2 1 -0.50000000 0.50000000 -0.00000000 1 V V3 1 0.50000000 0.00000000 -0.50000000 1 Si Si4 1 0.00000000 0.12571380 0.12571380 1 Si Si5 1 0.00000000 0.87428646 0.87428646 1 " Cr4WRe,agm003199681,1.85305573233885,219.04142287011427,161.59385819979465,26.17567370200721,"# generated using pymatgen data_Cr4ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72828473 _cell_length_b 4.72828473 _cell_length_c 4.72828473 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4ReW _chemical_formula_sum 'Cr4 Re1 W1' _cell_volume 74.74736108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37449450 1.62550570 -0.37449450 1 Cr Cr1 1 -0.37449450 1.62550570 -0.87651670 1 Cr Cr2 1 -0.37449450 1.12348350 -0.37449450 1 Cr Cr3 1 -0.87651670 1.62550570 -0.37449450 1 Re Re4 1 -0.75000000 2.25000000 -0.75000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " AlSiOs2,agm003186222,0.398851312191162,259.48383891563066,197.9092598199544,0.8308919881938394,"# generated using pymatgen data_AlSiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94520878 _cell_length_b 2.94520878 _cell_length_c 5.97392306 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiOs2 _chemical_formula_sum 'Al1 Si1 Os2' _cell_volume 51.81933054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999995 1 Si Si1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.76184762 1 Os Os3 1 0.00000000 0.00000000 0.23815228 1 " Rh3Sn,agm003161791,0.4669810162733699,199.26595198356583,180.11659413612682,1.6762607731246013,"# generated using pymatgen data_SnRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71077979 _cell_length_b 4.71077979 _cell_length_c 4.71077979 _cell_angle_alpha 73.16292129 _cell_angle_beta 49.84739688 _cell_angle_gamma 49.84739688 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnRh3 _chemical_formula_sum 'Sn1 Rh3' _cell_volume 59.63087337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 -0.50000000 0.75000005 0.25000005 1 Rh Rh2 1 0.50000000 0.25000005 -0.24999995 1 Rh Rh3 1 0.00000000 0.50000010 0.50000010 1 " TcRe3,agm003165657,0.8683742398497057,205.16355877845152,192.01395986793327,11.03603878290478,"# generated using pymatgen data_Re3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73406284 _cell_length_b 2.73406284 _cell_length_c 7.74720765 _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 57.91114894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74892663 1 Re Re1 1 0.00000000 0.00000000 0.25107327 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.49999993 1 " CuWPt2,agm001118657,0.2477289998163431,200.85297637132143,186.15712947003925,0.0086354286260304,"# generated using pymatgen data_CuPt2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75559400 _cell_length_b 2.75559400 _cell_length_c 7.44441080 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPt2W _chemical_formula_sum 'Cu1 Pt2 W1' _cell_volume 56.52763191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.00000000 0.75748380 1 Pt Pt2 1 0.00000000 0.00000000 0.24251639 1 W W3 1 0.50000000 0.50000000 0.50000007 1 " Zn2RhPt,agm003186747,0.1151411576646804,197.32060017620623,161.80960646080322,1.5516529967778617e-61,"# generated using pymatgen data_Zn2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00621762 _cell_length_b 3.00621762 _cell_length_c 5.96856851 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2PtRh _chemical_formula_sum 'Zn2 Pt1 Rh1' _cell_volume 53.94000909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74140116 1 Zn Zn1 1 0.00000000 0.00000000 0.25859869 1 Pt Pt2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999990 1 " FeRe2,agm003200969,0.5872948907019925,277.0847971028315,218.1529116417968,4.812365930652251,"# generated using pymatgen data_FeRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72074571 _cell_length_b 4.72074571 _cell_length_c 4.72074571 _cell_angle_alpha 121.18514160 _cell_angle_beta 76.04868033 _cell_angle_gamma 76.04868033 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeRe2 _chemical_formula_sum 'Fe2 Re4' _cell_volume 78.40506601 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.25000025 0.25000025 1 Fe Fe1 1 0.00000000 0.75000075 0.75000075 1 Re Re2 1 -0.19565600 0.84782850 0.34782850 1 Re Re3 1 -0.50000000 0.65217200 -0.15217200 1 Re Re4 1 0.50000000 0.34782850 0.15217250 1 Re Re5 1 0.19565600 0.15217200 -0.34782800 1 " Al2GaZr,agm002195202,0.2362806590758935,297.17988433699026,244.3601666251632,0.0052610420420778,"# generated using pymatgen data_ZrAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30277880 _cell_length_b 5.30277880 _cell_length_c 5.30277880 _cell_angle_alpha 62.62569946 _cell_angle_beta 43.12192504 _cell_angle_gamma 43.12192504 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl2Ga _chemical_formula_sum 'Zr1 Al2 Ga1' _cell_volume 68.81701047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000017 0.50000017 1 Al Al1 1 0.50000000 0.25000009 -0.24999991 1 Al Al2 1 -0.50000000 0.75000009 0.25000009 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " Si3PdBa,agm002186860,0.5015853788511635,294.6164588374531,245.86271313632395,3.0944327564051965,"# generated using pymatgen data_BaSi3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91358766 _cell_length_b 5.91358766 _cell_length_c 5.91358766 _cell_angle_alpha 63.12917666 _cell_angle_beta 43.44871169 _cell_angle_gamma 43.44871169 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSi3Pd _chemical_formula_sum 'Ba1 Si3 Pd1' _cell_volume 96.56383574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00380480 0.00380480 1 Si Si1 1 0.50000000 0.25688310 -0.24311690 1 Si Si2 1 0.00000000 0.39487515 0.39487515 1 Si Si3 1 -0.50000000 0.75688310 0.25688310 1 Pd Pd4 1 0.00000000 0.64885428 0.64885428 1 " TiNbRe,agm001276778,0.4478525544649958,275.7872991823134,240.8939003596302,1.8512253550329016,"# generated using pymatgen data_TiNbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40534470 _cell_length_b 4.40534316 _cell_length_c 2.80726626 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbRe _chemical_formula_sum 'Ti1 Nb1 Re1' _cell_volume 47.18172619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67478379 1 Nb Nb1 1 0.66666672 0.33333345 0.31706215 1 Re Re2 1 0.00000000 0.00000000 0.00815343 1 " VCo3Zr2,agm003202599,0.6801971773288326,194.84914343746505,153.15036706435745,5.14714941781931,"# generated using pymatgen data_Zr2VCo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88424502 _cell_length_b 4.88424526 _cell_length_c 4.88424502 _cell_angle_alpha 62.57923363 _cell_angle_beta 62.57922580 _cell_angle_gamma 62.57923363 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2VCo3 _chemical_formula_sum 'Zr2 V1 Co3' _cell_volume 87.12343478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72758985 0.72758985 0.72758985 1 Zr Zr1 1 0.31506745 0.31506745 0.31506745 1 V V2 1 -0.00761764 -0.00761764 -0.00761764 1 Co Co3 1 -0.19128220 0.32812161 0.32812172 1 Co Co4 1 0.32812172 0.32812161 -0.19128220 1 Co Co5 1 0.32812161 -0.19128210 0.32812161 1 " MgZn2Rh3,agm003438162,0.2732659088217254,190.1971830036036,159.79608192098377,0.0281378009525515,"# generated using pymatgen data_MgZn2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01269316 _cell_length_b 3.01269316 _cell_length_c 9.02600461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn2Rh3 _chemical_formula_sum 'Mg1 Zn2 Rh3' _cell_volume 81.92290693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 Zn Zn1 1 0.50000000 0.50000000 0.83798779 1 Zn Zn2 1 0.50000000 0.50000000 0.16201211 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.67868179 1 Rh Rh5 1 0.00000000 0.00000000 0.32131811 1 " V2W,agm002245312,0.5373575551037975,291.4616654227048,230.4281497988597,3.7664573675111392,"# generated using pymatgen data_V2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25394921 _cell_length_b 4.25394773 _cell_length_c 2.65591491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2W _chemical_formula_sum 'V2 W1' _cell_volume 41.62259823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32793874 1 V V1 1 0.33333351 0.66666701 0.67206110 1 W W2 1 0.00000000 0.00000000 0.00000000 1 " CaZnGe,agm002331401,0.2344305898740229,200.2290659911885,166.97409699537215,0.0031344068048288,"# generated using pymatgen data_CaZnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19851155 _cell_length_b 4.19851155 _cell_length_c 6.94349001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnGe _chemical_formula_sum 'Ca2 Zn2 Ge2' _cell_volume 122.39636480 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32406739 1 Ca Ca1 1 0.50000000 0.00000000 0.67593243 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 Ge Ge4 1 0.00000000 0.50000000 0.77377739 1 Ge Ge5 1 0.50000000 0.00000000 0.22622237 1 " BeRuOs,agm003161559,0.4447357825016896,338.64319746655275,274.7709376233587,2.0442651009508883,"# generated using pymatgen data_BeOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97429278 _cell_length_b 4.97429278 _cell_length_c 4.97429278 _cell_angle_alpha 46.27128855 _cell_angle_beta 32.26132787 _cell_angle_gamma 32.26132787 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeOsRu _chemical_formula_sum 'Be1 Os1 Ru1' _cell_volume 34.94594545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00072272 0.00072272 1 Os Os1 1 0.00000000 0.34315342 0.34315342 1 Ru Ru2 1 0.00000000 0.65598220 0.65598220 1 " Ni2ZrPt,agm003165688,0.2072004248233379,214.60610360886065,190.62778032513563,0.000265823565275,"# generated using pymatgen data_ZrNi2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74705321 _cell_length_b 4.74705321 _cell_length_c 4.74705321 _cell_angle_alpha 68.23023538 _cell_angle_beta 46.72986546 _cell_angle_gamma 46.72986546 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNi2Pt _chemical_formula_sum 'Zr1 Ni2 Pt1' _cell_volume 55.71750703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 -0.24999995 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.50000000 0.75000005 0.25000005 1 Pt Pt3 1 0.00000000 0.50000010 0.50000010 1 " NNb,agm002164704,0.1573295508268577,522.7174663263086,413.19437581338,3.558076731221029e-09,"# generated using pymatgen data_NbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19129139 _cell_length_b 5.19128957 _cell_length_c 2.89323647 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbN _chemical_formula_sum 'Nb3 N3' _cell_volume 67.52509023 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.66666672 0.33333345 0.50000054 1 Nb Nb2 1 0.33333351 0.66666701 0.50000054 1 N N3 1 0.60791861 0.60791882 0.00000000 1 N N4 1 0.39208150 0.00000000 0.00000000 1 N N5 1 0.00000008 0.39208175 0.00000000 1 " Ir2Mo6Os4,subst108967,0.6365446588987815,225.70349153466512,207.57887869418028,5.803507466529503,"# generated using pymatgen data_Mo3IrOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74795996 _cell_length_b 4.77366552 _cell_length_c 13.35866441 _cell_angle_alpha 90.00004260 _cell_angle_beta 90.00000008 _cell_angle_gamma 90.00000030 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3IrOs2 _chemical_formula_sum 'Mo6 Ir2 Os4' _cell_volume 175.23684528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000010 0.99639575 0.75000108 1 Mo Mo1 1 0.00000009 0.33895063 0.91751593 1 Mo Mo2 1 1.00000010 0.66105308 0.41751679 1 Mo Mo3 1 0.00000010 0.66104672 0.08248458 1 Mo Mo4 1 1.00000004 0.00360499 0.24999913 1 Mo Mo5 1 1.00000008 0.33894712 0.58248289 1 Ir Ir6 1 0.50000010 0.49240760 0.75000002 1 Ir Ir7 1 0.50000007 0.50759211 0.25000013 1 Os Os8 1 0.50000009 0.83844625 0.91582139 1 Os Os9 1 0.50000010 0.83844540 0.58418019 1 Os Os10 1 0.50000008 0.16155299 0.08417871 1 Os Os11 1 0.50000008 0.16155637 0.41582016 1 " Ir2Nb4Tc6,subst604062,0.6969468462930947,215.45005394514135,182.27739440560225,6.505362029969176,"# generated using pymatgen data_Nb2Tc3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02241851 _cell_length_b 5.02241851 _cell_length_c 8.55241608 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tc3Ir _chemical_formula_sum 'Nb4 Tc6 Ir2' _cell_volume 186.82941396 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43139230 1 Nb Nb1 1 0.66666700 0.33333300 0.56860770 1 Nb Nb2 1 0.66666700 0.33333300 0.93139230 1 Nb Nb3 1 0.33333300 0.66666700 0.06860770 1 Tc Tc4 1 0.82714043 0.17285957 0.25000000 1 Tc Tc5 1 0.82714043 0.65428187 0.25000000 1 Tc Tc6 1 0.34571813 0.17285957 0.25000000 1 Tc Tc7 1 0.17285957 0.82714043 0.75000000 1 Tc Tc8 1 0.17285957 0.34571813 0.75000000 1 Tc Tc9 1 0.65428187 0.82714043 0.75000000 1 Ir Ir10 1 0.00000000 0.00000000 0.50000000 1 Ir Ir11 1 0.00000000 0.00000000 0.00000000 1 " TcTa2,agm003272836,0.1683150638554877,243.088969953806,225.3541319934284,1.4399710858640725e-07,"# generated using pymatgen data_Ta2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36960231 _cell_length_b 5.36960231 _cell_length_c 5.36960231 _cell_angle_alpha 49.30045207 _cell_angle_beta 34.30529516 _cell_angle_gamma 34.30529516 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Tc _chemical_formula_sum 'Ta2 Tc1' _cell_volume 48.95447807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84008557 0.84008557 1 Ta Ta1 1 0.00000000 0.15991446 0.15991446 1 Tc Tc2 1 0.00000000 0.50000003 0.50000003 1 " LiN4Zr2Nb,agm004837210,0.8483497510631784,418.3779546618565,290.5174913002716,16.155363984908078,"# generated using pymatgen data_LiZr2NbN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44738507 _cell_length_b 5.44738507 _cell_length_c 5.44738507 _cell_angle_alpha 69.70916593 _cell_angle_beta 47.67053378 _cell_angle_gamma 47.67053378 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr2NbN4 _chemical_formula_sum 'Li1 Zr2 Nb1 N4' _cell_volume 86.64713534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999985 0.74999985 1 Zr Zr2 1 0.50000000 0.74999985 0.24999985 1 Nb Nb3 1 0.00000000 0.49999990 0.49999990 1 N N4 1 0.50000000 -0.00000010 0.49999990 1 N N5 1 0.50000000 0.49999985 0.99999985 1 N N6 1 0.00000000 0.74657308 0.74657308 1 N N7 1 0.00000000 0.25342673 0.25342673 1 " Be3Ni5,agm003290952,0.1585395887322936,390.1837127568389,309.6484228741744,4.68542568239341e-09,"# generated using pymatgen data_Be3Ni5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52310052 _cell_length_b 2.52310052 _cell_length_c 11.36874278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Ni5 _chemical_formula_sum 'Be3 Ni5' _cell_volume 72.37382874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11895930 1 Be Be1 1 0.50000000 0.50000000 0.88104081 1 Be Be2 1 0.00000000 0.00000000 0.50000004 1 Ni Ni3 1 0.00000000 0.00000000 0.23314200 1 Ni Ni4 1 0.50000000 0.50000000 0.61685342 1 Ni Ni5 1 0.50000000 0.50000000 0.38314669 1 Ni Ni6 1 0.00000000 0.00000000 0.76685811 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 " Sc2FeZn,agm003178605,0.3826814835039281,223.87306090784247,179.0847983010537,0.5871425331800455,"# generated using pymatgen data_Sc2ZnFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12541690 _cell_length_b 3.12541690 _cell_length_c 6.68857657 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnFe _chemical_formula_sum 'Sc2 Zn1 Fe1' _cell_volume 65.33555978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.21996571 1 Sc Sc1 1 0.00000000 0.00000000 0.78003434 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Fe Fe3 1 0.50000000 0.50000000 0.00000000 1 " ScZrRuRh,agm001312509,0.1725250117155989,239.7572538765832,221.1335441891312,5.032164056592124e-07,"# generated using pymatgen data_ZrScRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53878146 _cell_length_b 4.53878146 _cell_length_c 4.53878146 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScRuRh _chemical_formula_sum 'Zr1 Sc1 Ru1 Rh1' _cell_volume 66.11542864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 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 " PCoLu,agm002232833,0.6238406075772498,243.0244775121744,181.4497418792081,4.812322615520387,"# generated using pymatgen data_LuCoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05753260 _cell_length_b 7.05753260 _cell_length_c 7.05753260 _cell_angle_alpha 44.28267884 _cell_angle_beta 30.91260351 _cell_angle_gamma 30.91260351 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCoP _chemical_formula_sum 'Lu2 Co2 P2' _cell_volume 92.50293599 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75082999 0.75082999 1 Lu Lu1 1 -0.50000000 0.50082982 0.00082982 1 Co Co2 1 0.50000000 0.08693339 -0.41306661 1 Co Co3 1 0.00000000 0.33693345 0.33693345 1 P P4 1 0.00000000 0.16995654 0.16995654 1 P P5 1 -0.50000000 0.91995660 0.41995660 1 " CuMoPd6,agm003765893,0.2219671992339863,214.51160041719427,194.08733894688453,0.0012904306369479,"# generated using pymatgen data_CuMoPd6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85839666 _cell_length_b 3.85839666 _cell_length_c 7.61710778 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuMoPd6 _chemical_formula_sum 'Cu1 Mo1 Pd6' _cell_volume 113.39759567 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 0.49999990 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999990 1 Pd Pd4 1 0.50000000 0.00000000 0.25191929 1 Pd Pd5 1 0.50000000 0.00000000 0.74808050 1 Pd Pd6 1 0.00000000 0.50000000 0.25191929 1 Pd Pd7 1 0.00000000 0.50000000 0.74808050 1 " MoPt3,agm002162923,0.3460871213913099,208.1266631649989,190.8643935595163,0.3162481360459585,"# generated using pymatgen data_MoPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84462997 _cell_length_b 4.84462997 _cell_length_c 4.84462997 _cell_angle_alpha 68.58856538 _cell_angle_beta 46.95823458 _cell_angle_gamma 46.95823458 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPt3 _chemical_formula_sum 'Mo1 Pt3' _cell_volume 59.64499905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.75000000 0.25000000 1 Pt Pt2 1 0.50000000 0.25000000 0.75000000 1 Pt Pt3 1 0.00000000 0.50000000 0.50000000 1 " NHf,agm002164577,0.4306711713085278,456.6207570630347,309.5319352171845,1.9682151190704145,"# generated using pymatgen data_HfN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12809666 _cell_length_b 3.12809556 _cell_length_c 5.38755215 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfN _chemical_formula_sum 'Hf2 N2' _cell_volume 45.65435846 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999994 1 Hf Hf1 1 0.66666672 0.33333345 0.25000000 1 N N2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.00000000 0.00000000 0.50000000 1 " Nb4Re6Rh2,subst604067,0.6745604108191419,196.39159174617365,173.173234331505,5.676785030585364,"# generated using pymatgen data_Nb2Re3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06821978 _cell_length_b 5.06821978 _cell_length_c 8.56504858 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Re3Rh _chemical_formula_sum 'Nb4 Re6 Rh2' _cell_volume 190.53349860 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43112665 1 Nb Nb1 1 0.66666700 0.33333300 0.56887335 1 Nb Nb2 1 0.66666700 0.33333300 0.93112665 1 Nb Nb3 1 0.33333300 0.66666700 0.06887335 1 Re Re4 1 0.82905728 0.17094272 0.25000000 1 Re Re5 1 0.82905728 0.65811457 0.25000000 1 Re Re6 1 0.34188543 0.17094272 0.25000000 1 Re Re7 1 0.17094272 0.82905728 0.75000000 1 Re Re8 1 0.17094272 0.34188543 0.75000000 1 Re Re9 1 0.65811457 0.82905728 0.75000000 1 Rh Rh10 1 1.00000000 1.00000000 0.50000000 1 Rh Rh11 1 0.00000000 0.00000000 0.00000000 1 " LiMg2Sn,agm001212004,0.394398709366943,228.4952676015182,165.58353352830682,0.6514825448683508,"# generated using pymatgen data_LiMg2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40208391 _cell_length_b 4.40208391 _cell_length_c 4.27908088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Sn _chemical_formula_sum 'Li1 Mg2 Sn1' _cell_volume 82.92149575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 1 Mg Mg1 1 0.00000000 0.50000000 0.00000000 1 Mg Mg2 1 0.50000000 0.00000000 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 0.50000021 1 " NZr2Pb,agm002347241,0.4830816965208073,352.7429532410425,243.89945004486,2.6369744938061674,"# generated using pymatgen data_Zr2PbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30580124 _cell_length_b 3.30580009 _cell_length_c 14.77599601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2PbN _chemical_formula_sum 'Zr4 Pb2 N2' _cell_volume 139.84298043 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58244300 1 Zr Zr1 1 0.66666672 0.33333345 0.41755695 1 Zr Zr2 1 0.66666672 0.33333345 0.08244303 1 Zr Zr3 1 0.33333351 0.66666701 0.91755693 1 Pb Pb4 1 0.33333351 0.66666701 0.24999999 1 Pb Pb5 1 0.66666672 0.33333345 0.74999997 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.49999998 1 " Be2PdPt,agm001198672,0.278149759769759,375.3869983989365,250.68428281825533,0.0544903371782654,"# generated using pymatgen data_Be2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99677650 _cell_length_b 3.99677650 _cell_length_c 2.76927851 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdPt _chemical_formula_sum 'Be2 Pd1 Pt1' _cell_volume 44.23707070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Be Be1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.49999971 1 Pt Pt3 1 0.50000000 0.50000000 0.49999971 1 " TiVOs2,agm001116819,0.5182304671142406,274.7179588625807,239.81071326331124,3.4233988517010947,"# generated using pymatgen data_TiVOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01960051 _cell_length_b 3.01960051 _cell_length_c 6.06436939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVOs2 _chemical_formula_sum 'Ti1 V1 Os2' _cell_volume 55.29484280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.50000000 0.49999995 1 Os Os2 1 0.00000000 0.00000000 0.74625264 1 Os Os3 1 0.00000000 0.00000000 0.25374721 1 " P2Ni2La,agm002232409,0.3342867733542083,254.6723405339964,201.67876141033804,0.25636793668873,"# generated using pymatgen data_La(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50683392 _cell_length_b 5.50683392 _cell_length_c 5.50683392 _cell_angle_alpha 61.20639482 _cell_angle_beta 42.19800941 _cell_angle_gamma 42.19800941 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(NiP)2 _chemical_formula_sum 'La1 Ni2 P2' _cell_volume 74.50455041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.50000000 0.24999979 0.74999979 1 Ni Ni2 1 0.50000000 0.74999979 0.24999979 1 P P3 1 0.00000000 0.63097570 0.63097570 1 P P4 1 0.00000000 0.36902401 0.36902401 1 " HCrMoTc2,subst533979,1.3305929774717633,218.7363213499596,142.6715603894466,16.141334279314886,"# generated using pymatgen data_CrTc2MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84921598 _cell_length_b 3.84921598 _cell_length_c 3.88752441 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc2MoH _chemical_formula_sum 'Cr1 Tc2 Mo1 H1' _cell_volume 57.59936401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Mo Mo1 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 H H4 1 0.00000000 0.00000000 0.00000000 1 " VNbMo,agm001272392,0.5187778847830755,271.8119244009045,232.34206905700395,3.3313804944732115,"# generated using pymatgen data_NbVMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34956201 _cell_length_b 4.34956049 _cell_length_c 2.79332787 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVMo _chemical_formula_sum 'Nb1 V1 Mo1' _cell_volume 45.76604645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67581597 1 V V1 1 0.66666672 0.33333345 0.32229850 1 Mo Mo2 1 0.33333351 0.66666701 0.00188583 1 " Mg2Sc,agm001850774,0.2969937208896441,237.6082051509038,212.9539834404775,0.0939371038946632,"# generated using pymatgen data_Mg2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97246399 _cell_length_b 6.97246399 _cell_length_c 6.97246399 _cell_angle_alpha 37.97077249 _cell_angle_beta 26.59896117 _cell_angle_gamma 26.59896117 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sc _chemical_formula_sum 'Mg2 Sc1' _cell_volume 67.84802237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66779715 0.66779715 1 Mg Mg1 1 0.00000000 0.33220283 0.33220283 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 " Ni5Nb,agm002377783,0.2226618705942803,238.38420378901705,197.65910313922325,0.0014010441009684,"# generated using pymatgen data_NbNi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60383124 _cell_length_b 4.60383124 _cell_length_c 4.60383124 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi5 _chemical_formula_sum 'Nb1 Ni5' _cell_volume 68.99906225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.12558270 0.87441730 -0.12558270 1 Ni Ni2 1 -0.12558270 0.37674810 -0.12558270 1 Ni Ni3 1 -0.12558270 0.87441730 -0.62325190 1 Ni Ni4 1 -0.62325190 0.87441730 -0.12558270 1 Ni Ni5 1 -0.50000000 1.50000000 -0.50000000 1 " VCrRe,agm001842126,0.3331780062787106,339.7989431644291,307.3973009355826,0.3801855129362314,"# generated using pymatgen data_VCrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88806675 _cell_length_b 4.88806675 _cell_length_c 4.88806675 _cell_angle_alpha 50.51456822 _cell_angle_beta 35.12079187 _cell_angle_gamma 35.12079187 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrRe _chemical_formula_sum 'V1 Cr1 Re1' _cell_volume 38.46046383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62090751 0.62090751 1 Cr Cr1 1 0.00000000 0.28100584 0.28100584 1 Re Re2 1 0.00000000 0.94808549 0.94808549 1 " CV2,agm003160979,0.3132208701509193,456.05210113052107,335.6200213015081,0.246068140006257,"# generated using pymatgen data_V2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86093043 _cell_length_b 2.86092943 _cell_length_c 4.48101525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2C _chemical_formula_sum 'V2 C1' _cell_volume 31.76299495 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74637839 1 V V1 1 0.33333351 0.66666701 0.25362142 1 C C2 1 0.00000000 0.00000000 0.00000000 1 " Nb3Pd,agm002166717,1.2616252992082035,180.7228792926496,152.15725975647575,15.811770008609896,"# generated using pymatgen data_Nb3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13309512 _cell_length_b 5.13309512 _cell_length_c 5.13309512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Pd _chemical_formula_sum 'Nb6 Pd2' _cell_volume 135.25020655 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Nb Nb1 1 0.50000000 0.75000000 0.00000000 1 Nb Nb2 1 0.25000000 0.00000000 0.50000000 1 Nb Nb3 1 0.75000000 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.25000000 1 Nb Nb5 1 0.00000000 0.50000000 0.75000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 " Nb3Mo,agm002166714,0.6788797251066071,225.6134917264137,189.7439509174774,6.333767734353418,"# generated using pymatgen data_Nb3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57116678 _cell_length_b 4.57116678 _cell_length_c 4.57116678 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Mo _chemical_formula_sum 'Nb3 Mo1' _cell_volume 67.54080024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " MoRuTa2,agm002703447,0.1691768732462061,257.95257052385443,230.2643280222716,1.9351493987535515e-07,"# generated using pymatgen data_Ta2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47343644 _cell_length_b 4.47343644 _cell_length_c 4.47343644 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MoRu _chemical_formula_sum 'Ta2 Mo1 Ru1' _cell_volume 63.30074434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Ir2Nb3Pd,subst744312,0.7381288495161101,198.9695391340916,173.64550224328613,7.112406271992129,"# generated using pymatgen data_Nb3Ir2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82672187 _cell_length_b 4.87996354 _cell_length_c 7.02100648 _cell_angle_alpha 76.68285875 _cell_angle_beta 89.99999924 _cell_angle_gamma 89.99999880 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ir2Pd _chemical_formula_sum 'Nb3 Ir2 Pd1' _cell_volume 94.24557478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000005 0.24429467 0.34349322 1 Nb Nb1 1 1.00000000 -0.00000000 0.00000000 1 Nb Nb2 1 -0.00000004 0.75570533 0.65650678 1 Ir Ir3 1 0.50000001 0.74246737 0.32639053 1 Ir Ir4 1 0.49999999 0.25753263 0.67360947 1 Pd Pd5 1 0.50000000 0.50000000 0.00000000 1 " RuTa2W,agm002181299,0.1864375254988875,240.49434066339435,223.20405891230072,1.302863132296906e-05,"# generated using pymatgen data_Ta2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48547434 _cell_length_b 4.48547434 _cell_length_c 4.48547434 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2RuW _chemical_formula_sum 'Ta2 Ru1 W1' _cell_volume 63.81314260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " ZnGaZr6,agm003766833,0.4131400636387538,201.8041073634416,185.81695556356115,0.9476798108064356,"# generated using pymatgen data_Zr6ZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42778227 _cell_length_b 5.42778227 _cell_length_c 5.42778227 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6ZnGa _chemical_formula_sum 'Zr6 Zn1 Ga1' _cell_volume 159.90691829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24934520 0.50000000 0.00000000 1 Zr Zr1 1 0.50000000 0.00000000 0.75065480 1 Zr Zr2 1 0.00000000 0.75065480 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.24934520 1 Zr Zr4 1 0.75065480 0.50000000 0.00000000 1 Zr Zr5 1 0.00000000 0.24934520 0.50000000 1 Zn Zn6 1 0.00000000 0.00000000 0.00000000 1 Ga Ga7 1 0.50000000 0.50000000 0.50000000 1 " Nb2Re4,subst9534,1.638570231059001,157.53415041705108,132.85689183326457,18.658187470957937,"# generated using pymatgen data_NbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15996585 _cell_length_b 5.15996585 _cell_length_c 5.15996585 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRe2 _chemical_formula_sum 'Nb2 Re4' _cell_volume 97.14612560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1.00000000 1 Nb Nb1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.62500000 0.62500000 0.62500000 1 Re Re3 1 0.12500000 0.62500000 0.62500000 1 Re Re4 1 0.62500000 0.12500000 0.62500000 1 Re Re5 1 0.62500000 0.62500000 0.12500000 1 " AlNi2Hf,agm002327032,0.2809764614637324,257.6600923344636,210.9843781547532,0.0514732612604874,"# generated using pymatgen data_HfAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04134698 _cell_length_b 4.04134556 _cell_length_c 7.94092350 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlNi2 _chemical_formula_sum 'Hf2 Al2 Ni4' _cell_volume 112.31912725 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999995 1 Hf Hf1 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 0.91486600 1 Ni Ni5 1 0.66666672 0.33333345 0.08513385 1 Ni Ni6 1 0.66666672 0.33333345 0.41486605 1 Ni Ni7 1 0.33333351 0.66666701 0.58513380 1 " Al2TcPt,agm002133741,0.1605826934536884,337.77333119580754,280.75552864038576,1.0390525789582e-08,"# generated using pymatgen data_Al2TcPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26245834 _cell_length_b 4.26245834 _cell_length_c 4.26245834 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TcPt _chemical_formula_sum 'Al2 Tc1 Pt1' _cell_volume 54.76025263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " SiTiNi2,agm002317848,0.2210021168364313,321.64481184851047,291.15006048766867,0.001769563508357,"# generated using pymatgen data_TiSiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85718749 _cell_length_b 3.85718614 _cell_length_c 7.59084855 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSiNi2 _chemical_formula_sum 'Ti2 Si2 Ni4' _cell_volume 97.80526959 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999997 1 Ti Ti1 1 0.66666672 0.33333345 0.74999987 1 Si Si2 1 0.00000000 0.00000000 0.49999995 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.33333351 0.66666701 0.58440661 1 Ni Ni5 1 0.66666672 0.33333345 0.41559329 1 Ni Ni6 1 0.66666672 0.33333345 0.08440666 1 Ni Ni7 1 0.33333351 0.66666701 0.91559319 1 " Nb2MoHf,agm003624951,1.3260514975395714,173.11356344564567,140.28549593014642,15.581059788283149,"# generated using pymatgen data_HfNb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63441299 _cell_length_b 4.63441299 _cell_length_c 4.63441299 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Mo _chemical_formula_sum 'Hf1 Nb2 Mo1' _cell_volume 70.38323103 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.75000000 0.75000000 0.75000000 1 Mo Mo3 1 0.25000000 0.25000000 0.25000000 1 " ZrRu2In,agm002194485,0.3833904598087174,208.75569156108472,188.7894059054519,0.6253121004194673,"# generated using pymatgen data_ZrInRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53297523 _cell_length_b 4.53297523 _cell_length_c 4.53297523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInRu2 _chemical_formula_sum 'Zr1 In1 Ru2' _cell_volume 65.86201908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " CMoTa,agm003160102,0.3115303534643791,446.9955462345752,302.9625944754041,0.2115406613513476,"# generated using pymatgen data_TaMoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07725860 _cell_length_b 3.07725753 _cell_length_c 4.72548447 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMoC _chemical_formula_sum 'Ta1 Mo1 C1' _cell_volume 38.75294910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74624864 1 Mo Mo1 1 0.66666672 0.33333345 0.24747375 1 C C2 1 0.00000000 0.00000000 0.00627742 1 " TiNiCuZn,agm001291948,0.5022816608009256,201.17134430416263,156.01466275513332,1.976476164484681,"# generated using pymatgen data_TiZnCuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11913022 _cell_length_b 4.11913022 _cell_length_c 4.11913022 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZnCuNi _chemical_formula_sum 'Ti1 Zn1 Cu1 Ni1' _cell_volume 49.41986640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " HCr2FeRu,agm001628498,0.9116450312074904,297.4651719780492,239.6795519274789,15.201786076218202,"# generated using pymatgen data_Cr2FeHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66814158 _cell_length_b 3.66814158 _cell_length_c 3.54884261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2FeHRu _chemical_formula_sum 'Cr2 Fe1 H1 Ru1' _cell_volume 47.75060932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.50000000 0.00000000 1 Fe Fe2 1 0.00000000 0.00000000 0.50000010 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.50000000 0.50000000 0.50000010 1 " Be2CuPd,agm001130144,0.3362246005655144,418.86343429166186,296.5481193456682,0.3947590492899213,"# generated using pymatgen data_Be2CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78717900 _cell_length_b 2.78717900 _cell_length_c 5.30769187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CuPd _chemical_formula_sum 'Be2 Cu1 Pd1' _cell_volume 41.23209723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73607947 1 Be Be1 1 0.00000000 0.00000000 0.26392079 1 Cu Cu2 1 0.50000000 0.50000000 0.50000011 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " Ti,agm002028398,0.7200642767956948,236.3619571491198,197.0528699040565,7.623495655324663,"# generated using pymatgen data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90488865 _cell_length_b 2.90488764 _cell_length_c 4.58146838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti2 _cell_volume 33.48066706 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000006 1 Ti Ti1 1 0.66666672 0.33333345 0.25000000 1 " Al4ZrHf,agm001170568,0.1814426627320904,291.0091972516973,243.20030523165244,5.089270972573747e-06,"# generated using pymatgen data_HfZrAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25753955 _cell_length_b 5.25753955 _cell_length_c 5.25753955 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrAl4 _chemical_formula_sum 'Hf1 Zr1 Al4' _cell_volume 102.76202372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 -0.87521780 1.62507260 -0.37492740 1 Al Al3 1 -0.37492740 1.12478220 -0.37492740 1 Al Al4 1 -0.37492740 1.62507260 -0.87521780 1 Al Al5 1 -0.37492740 1.62507260 -0.37492740 1 " MgNbRu2,agm001214324,0.271656481553775,242.75970263944384,218.0147150506421,0.0357143183647547,"# generated using pymatgen data_MgNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34225884 _cell_length_b 4.34225884 _cell_length_c 3.15325284 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbRu2 _chemical_formula_sum 'Mg1 Nb1 Ru2' _cell_volume 59.45525006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " HNi2RuHf,agm001635090,0.2228782117911362,391.9784010925634,268.94817174107817,0.0019450538635347,"# generated using pymatgen data_HfNi2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76087935 _cell_length_b 3.76087935 _cell_length_c 3.88761723 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNi2HRu _chemical_formula_sum 'Hf1 Ni2 H1 Ru1' _cell_volume 54.98728810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.50000000 1 " BeTc2,agm003200933,0.5075020577122104,326.3805653585323,278.7500058524583,3.6730137420364897,"# generated using pymatgen data_BeTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54518554 _cell_length_b 4.54518554 _cell_length_c 4.54518554 _cell_angle_alpha 120.16023620 _cell_angle_beta 75.59407814 _cell_angle_gamma 75.59407814 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTc2 _chemical_formula_sum 'Be2 Tc4' _cell_volume 70.36596749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999975 0.24999975 1 Be Be1 1 0.00000000 0.74999914 0.74999914 1 Tc Tc2 1 0.17941140 0.16029430 -0.33970570 1 Tc Tc3 1 -0.17941140 0.83970509 0.33970509 1 Tc Tc4 1 -0.50000000 0.66029430 -0.16029430 1 Tc Tc5 1 0.50000000 0.33970509 0.16029369 1 " Ti2Ga4Zr,agm003258606,0.3889055789785335,243.58553120674432,195.5225499057049,0.7072802581482982,"# generated using pymatgen data_Zr(TiGa2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32285369 _cell_length_b 5.32285369 _cell_length_c 5.32285369 _cell_angle_alpha 119.28998861 _cell_angle_beta 75.20360256 _cell_angle_gamma 75.20360256 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(TiGa2)2 _chemical_formula_sum 'Zr1 Ti2 Ga4' _cell_volume 113.49926442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.50000000 0.24999976 -0.25000024 1 Ti Ti2 1 -0.50000000 0.74999976 0.24999976 1 Ga Ga3 1 0.00000000 0.30413880 -0.30413880 1 Ga Ga4 1 0.00000000 0.69586082 0.30413822 1 Ga Ga5 1 0.39172260 0.30413822 0.30413822 1 Ga Ga6 1 -0.39172260 0.69586082 0.69586082 1 " B2CNi2Y,agm003202554,0.5613279330496241,469.8009387948495,305.6201678099454,5.828167983622449,"# generated using pymatgen data_YNi2B2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71744260 _cell_length_b 5.71744260 _cell_length_c 5.71744260 _cell_angle_alpha 51.42373208 _cell_angle_beta 35.72999574 _cell_angle_gamma 35.72999574 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNi2B2C _chemical_formula_sum 'Y1 Ni2 B2 C1' _cell_volume 63.39056546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 0.50000003 1 Ni Ni1 1 -0.50000000 0.75000000 0.25000000 1 Ni Ni2 1 0.50000000 0.25000000 -0.25000000 1 B B3 1 0.00000000 0.85506537 0.85506537 1 B B4 1 0.00000000 0.14493470 0.14493470 1 C C5 1 0.00000000 0.00000000 0.00000000 1 " HSiNb,agm001276909,0.2348200741968289,555.3471169612008,364.58847066118864,0.0070504597813136,"# generated using pymatgen data_NbSiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37395980 _cell_length_b 3.37395862 _cell_length_c 3.50723796 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSiH _chemical_formula_sum 'Nb1 Si1 H1' _cell_volume 34.57605720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.18832855 1 Si Si1 1 0.33333351 0.66666701 0.68557954 1 H H2 1 0.00000000 0.00000000 0.12609172 1 " MgZrAu2,agm002344168,0.6051057216635908,118.41108405065768,77.28820582727461,1.874972004956062,"# generated using pymatgen data_MgZrAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70006783 _cell_length_b 4.70006783 _cell_length_c 4.70006783 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrAu2 _chemical_formula_sum 'Mg1 Zr1 Au2' _cell_volume 73.41712567 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 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 " GaZrIn2,agm002276057,0.2231207007381793,185.8786816369188,161.33778050851654,0.0011920525944936,"# generated using pymatgen data_ZrIn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62980791 _cell_length_b 5.62980791 _cell_length_c 5.62980791 _cell_angle_alpha 61.71114834 _cell_angle_beta 42.52703815 _cell_angle_gamma 42.52703815 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrIn2Ga _chemical_formula_sum 'Zr1 In2 Ga1' _cell_volume 80.58544244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 In In1 1 0.50000000 0.25000000 -0.25000000 1 In In2 1 -0.50000000 0.75000000 0.25000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " Al5ScRu,agm002196495,0.3144102552123293,308.4811944103824,261.2127503707369,0.1980063693629575,"# generated using pymatgen data_ScAl5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19214555 _cell_length_b 4.19214555 _cell_length_c 6.68726027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl5Ru _chemical_formula_sum 'Sc1 Al5 Ru1' _cell_volume 117.52247580 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.29880259 1 Al Al2 1 0.00000000 0.50000000 0.70119723 1 Al Al3 1 0.50000000 0.00000000 0.29880259 1 Al Al4 1 0.50000000 0.00000000 0.70119723 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.49999987 1 " HVCo2Ni,agm001620084,0.2285277781069476,369.42401221944937,305.1324839785194,0.0035979622569402,"# generated using pymatgen data_VCo2NiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57045599 _cell_length_b 3.57045599 _cell_length_c 3.47013689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo2NiH _chemical_formula_sum 'V1 Co2 Ni1 H1' _cell_volume 44.23784643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 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 0.49999990 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ZrRh2Pd,agm002360948,0.3119085603914984,226.2611632944553,214.2256846380776,0.1509641342709053,"# generated using pymatgen data_ZrPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96246941 _cell_length_b 3.96246941 _cell_length_c 3.84936865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPdRh2 _chemical_formula_sum 'Zr1 Pd1 Rh2' _cell_volume 60.43956777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000021 1 Rh Rh3 1 0.50000000 0.00000000 0.50000021 1 " Si3PdLa,agm002186862,0.3809909926504669,291.1150368605677,222.3140046647434,0.7093501761651607,"# generated using pymatgen data_LaSi3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68881378 _cell_length_b 5.68881378 _cell_length_c 5.68881378 _cell_angle_alpha 64.96975783 _cell_angle_beta 44.63897171 _cell_angle_gamma 44.63897171 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSi3Pd _chemical_formula_sum 'La1 Si3 Pd1' _cell_volume 89.59225340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00500796 0.00500796 1 Si Si1 1 0.50000000 0.26621920 -0.23378080 1 Si Si2 1 -0.50000000 0.76621920 0.26621920 1 Si Si3 1 0.00000000 0.40032659 0.40032659 1 Pd Pd4 1 0.00000000 0.65206423 0.65206423 1 " TiTc2Sn,agm001115371,0.6765932439447339,203.9931692426001,182.33951910449497,6.021577662991678,"# generated using pymatgen data_TiTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19371833 _cell_length_b 3.19371833 _cell_length_c 6.13816695 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2Sn _chemical_formula_sum 'Ti1 Tc2 Sn1' _cell_volume 62.60830116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Tc Tc1 1 0.00000000 0.00000000 0.76296522 1 Tc Tc2 1 0.00000000 0.00000000 0.23703473 1 Sn Sn3 1 0.50000000 0.50000000 0.49999995 1 " ScLa3,agm003164886,1.063224862483886,110.23157338596546,96.34732227614909,7.853309436995658,"# generated using pymatgen data_La3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07645523 _cell_length_b 6.07645523 _cell_length_c 3.56326896 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 70.50539272 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Sc _chemical_formula_sum 'La3 Sc1' _cell_volume 124.02528489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 0.99999979 0.50000000 1 La La2 1 -0.00000007 0.49999993 0.50000000 1 Sc Sc3 1 0.49999986 0.49999986 0.00000000 1 " Cr3Mn,agm002145207,0.8225745083166937,316.09767328858896,297.0260614420613,15.343547135345185,"# generated using pymatgen data_MnCr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45160272 _cell_length_b 4.45160272 _cell_length_c 4.45160272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr3 _chemical_formula_sum 'Mn2 Cr6' _cell_volume 88.21637298 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.50000000 0.50000000 0.50000000 1 Cr Cr2 1 0.25000000 0.00000000 0.50000000 1 Cr Cr3 1 0.75000000 0.00000000 0.50000000 1 Cr Cr4 1 0.00000000 0.50000000 0.25000000 1 Cr Cr5 1 0.00000000 0.50000000 0.75000000 1 Cr Cr6 1 0.50000000 0.75000000 0.00000000 1 Cr Cr7 1 0.50000000 0.25000000 0.00000000 1 " Cr3Tc,agm003163922,0.9142106571359454,279.5612660178499,254.3147594498733,16.10407820605451,"# generated using pymatgen data_Cr3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76171341 _cell_length_b 4.76171219 _cell_length_c 4.76171341 _cell_angle_alpha 116.94526191 _cell_angle_beta 116.94528735 _cell_angle_gamma 116.94526191 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Tc _chemical_formula_sum 'Cr3 Tc1' _cell_volume 48.03045988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 0.00000007 0.00000008 1 Cr Cr1 1 0.00000008 0.00000007 0.49999985 1 Cr Cr2 1 0.00000003 0.49999993 0.00000003 1 Tc Tc3 1 0.49999981 0.49999981 0.49999981 1 " Cr2Nb4Tc6,subst176589,1.5318497313392654,198.473756121678,167.10007124036875,21.852606080408325,"# generated using pymatgen data_Nb2CrTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12613409 _cell_length_b 5.12613409 _cell_length_c 7.97145827 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrTc3 _chemical_formula_sum 'Nb4 Cr2 Tc6' _cell_volume 181.40461575 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44147497 1 Nb Nb1 1 0.66666700 0.33333300 0.94147397 1 Nb Nb2 1 0.66666700 0.33333300 0.55852603 1 Nb Nb3 1 0.33333300 0.66666700 0.05852503 1 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 Cr Cr5 1 0.00000000 0.00000000 0.00000000 1 Tc Tc6 1 0.66088199 0.83044099 0.75000000 1 Tc Tc7 1 0.33911901 0.16955901 0.25000000 1 Tc Tc8 1 0.83044099 0.16955901 0.25000000 1 Tc Tc9 1 0.16955901 0.33911801 0.75000000 1 Tc Tc10 1 0.16955901 0.83044099 0.75000000 1 Tc Tc11 1 0.83044099 0.66088199 0.25000000 1 " V6GeW,agm003762173,0.5576509594696145,303.8396592188892,270.6632366223045,5.024791795438156,"# generated using pymatgen data_V6GeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75535309 _cell_length_b 4.75535309 _cell_length_c 4.75535309 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6GeW _chemical_formula_sum 'V6 Ge1 W1' _cell_volume 107.53462044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25194200 1 V V1 1 0.74805800 0.00000000 0.50000000 1 V V2 1 0.50000000 0.25194200 0.00000000 1 V V3 1 0.25194200 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.74805800 1 V V5 1 0.50000000 0.74805800 0.00000000 1 Ge Ge6 1 0.00000000 0.00000000 0.00000000 1 W W7 1 0.50000000 0.50000000 0.50000000 1 " NbTc2W,agm001146208,0.7572220803496199,227.32415468502984,204.4105576400844,8.865929479853945,"# generated using pymatgen data_NbTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12449084 _cell_length_b 3.12449084 _cell_length_c 6.26339184 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2W _chemical_formula_sum 'Nb1 Tc2 W1' _cell_volume 61.14600596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Tc Tc1 1 0.00000000 0.00000000 0.75349863 1 Tc Tc2 1 0.00000000 0.00000000 0.24650137 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Os6Tc2Zr4,subst95006,1.003777095877335,180.91792401684833,157.60732570793414,11.739020546289932,"# generated using pymatgen data_Zr2TcOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22048941 _cell_length_b 5.22048941 _cell_length_c 8.41394290 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcOs3 _chemical_formula_sum 'Zr4 Tc2 Os6' _cell_volume 198.58783038 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333400 0.66666700 0.43529808 1 Zr Zr1 1 0.66666600 0.33333300 0.56470192 1 Zr Zr2 1 0.66666800 0.33333400 0.93529908 1 Zr Zr3 1 0.33333300 0.66666700 0.06470192 1 Tc Tc4 1 0.00000000 0.00000000 1.00000000 1 Tc Tc5 1 1.00000000 0.99999900 0.50000000 1 Os Os6 1 0.17242293 0.34484686 0.74999900 1 Os Os7 1 0.17242293 0.82757607 0.75000000 1 Os Os8 1 0.34484686 0.17242393 0.25000000 1 Os Os9 1 0.82757607 0.65515314 0.25000000 1 Os Os10 1 0.65515214 0.82757607 0.75000100 1 Os Os11 1 0.82757607 0.17242393 0.25000000 1 " H2LaPt,agm001985410,0.5145139475596961,617.8598627822287,113.98601893004349,1.5851958450337669,"# generated using pymatgen data_LaH2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42152652 _cell_length_b 4.42152430 _cell_length_c 4.42152652 _cell_angle_alpha 58.83035789 _cell_angle_beta 58.83038570 _cell_angle_gamma 58.83035789 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaH2Pt _chemical_formula_sum 'La1 H2 Pt1' _cell_volume 59.49020597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999958 0.50000047 0.49999958 1 H H1 1 0.84725275 0.84725425 0.84725275 1 H H2 1 0.15274646 0.15274673 0.15274646 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " LiScRuSn,agm001308834,0.4827426757390658,240.14911746634124,195.8419014463728,2.1076318580591478,"# generated using pymatgen data_LiScSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52852954 _cell_length_b 4.52852954 _cell_length_c 4.52852954 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScSnRu _chemical_formula_sum 'Li1 Sc1 Sn1 Ru1' _cell_volume 65.66842767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 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 " LiGaTaOs,agm001361063,0.5020167943022874,229.18011231812048,184.90891760404477,2.336410295749362,"# generated using pymatgen data_LiTaGaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31914471 _cell_length_b 4.31914471 _cell_length_c 4.31914471 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaGaOs _chemical_formula_sum 'Li1 Ta1 Ga1 Os1' _cell_volume 56.97420424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.25000000 0.75000000 -0.25000000 1 Ga Ga2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Al2ZnZr,agm003187057,0.1655261516525325,323.44442945204764,285.8574056290321,7.1263311263442e-08,"# generated using pymatgen data_ZrAl2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05497012 _cell_length_b 4.05497012 _cell_length_c 4.00330169 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl2Zn _chemical_formula_sum 'Zr1 Al2 Zn1' _cell_volume 65.82541949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.49999980 1 " V3W5,agm003290403,0.2413096314953312,300.4177179171325,248.55151961089456,0.0076202326975011,"# generated using pymatgen data_V3W5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08079774 _cell_length_b 3.08079774 _cell_length_c 12.28193599 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3W5 _chemical_formula_sum 'V3 W5' _cell_volume 116.57171974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12310683 1 V V1 1 0.50000000 0.50000000 0.87689309 1 V V2 1 0.00000000 0.00000000 0.49999997 1 W W3 1 0.00000000 0.00000000 0.24729955 1 W W4 1 0.50000000 0.50000000 0.62380637 1 W W5 1 0.50000000 0.50000000 0.37619355 1 W W6 1 0.00000000 0.00000000 0.75270040 1 W W7 1 0.00000000 0.00000000 0.00000000 1 " Nb6RhOs,agm003768528,0.5143539621442209,242.20773955764173,222.6263660486141,3.085160192538884,"# generated using pymatgen data_Nb6OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11116972 _cell_length_b 5.11116972 _cell_length_c 5.11116972 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6OsRh _chemical_formula_sum 'Nb6 Os1 Rh1' _cell_volume 133.52448377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24833040 1 Nb Nb1 1 0.75166970 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24833040 0.00000000 1 Nb Nb3 1 0.24833040 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75166970 1 Nb Nb5 1 0.50000000 0.75166970 0.00000000 1 Os Os6 1 0.00000000 0.00000000 0.00000000 1 Rh Rh7 1 0.50000000 0.50000000 0.50000000 1 " NiRh5,agm003203996,0.3354586074785745,267.7483653981239,253.86782391705452,0.3312740242877688,"# generated using pymatgen data_NiRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65936948 _cell_length_b 2.65936948 _cell_length_c 11.05629403 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiRh5 _chemical_formula_sum 'Ni1 Rh5' _cell_volume 78.19283139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 0.50000000 0.50000000 0.84353678 1 Rh Rh2 1 0.00000000 0.00000000 0.67247015 1 Rh Rh3 1 0.50000000 0.50000000 0.50000005 1 Rh Rh4 1 0.00000000 0.00000000 0.32752992 1 Rh Rh5 1 0.50000000 0.50000000 0.15646329 1 " Be4Ta,agm003194971,0.2337969103658427,570.3381723370405,365.57832926623314,0.0065456265415994,"# generated using pymatgen data_TaBe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85665261 _cell_length_b 4.85665261 _cell_length_c 4.85665261 _cell_angle_alpha 58.90379008 _cell_angle_beta 40.69086072 _cell_angle_gamma 40.69086072 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe4 _chemical_formula_sum 'Ta1 Be4' _cell_volume 48.23157128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.50000000 0.24999992 -0.25000008 1 Be Be2 1 -0.50000000 0.74999992 0.24999992 1 Be Be3 1 0.00000000 0.38439788 0.38439788 1 Be Be4 1 0.00000000 0.61560176 0.61560176 1 " MgAl3La,agm002286713,0.2650924211139276,270.58342530741095,206.37322901827235,0.0248581387727878,"# generated using pymatgen data_LaMgAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55705128 _cell_length_b 6.55705128 _cell_length_c 6.55705128 _cell_angle_alpha 55.98923071 _cell_angle_beta 38.76923026 _cell_angle_gamma 38.76923026 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgAl3 _chemical_formula_sum 'La1 Mg1 Al3' _cell_volume 109.69261837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 0.50000008 1 Mg Mg1 1 -0.50000000 0.75000004 0.25000004 1 Al Al2 1 0.00000000 0.89093518 0.89093518 1 Al Al3 1 0.00000000 0.10906497 0.10906497 1 Al Al4 1 0.50000000 0.25000004 -0.24999996 1 " Ir6La4Os2,subst603999,0.3551821752789258,162.4437338797485,145.71816341805962,0.2914306193833239,"# generated using pymatgen data_La2Ir3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43879969 _cell_length_b 5.43879969 _cell_length_c 8.71151198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Ir3Os _chemical_formula_sum 'La4 Ir6 Os2' _cell_volume 223.16716594 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43158695 1 La La1 1 0.66666600 0.33333300 0.56841305 1 La La2 1 0.66666700 0.33333400 0.93158695 1 La La3 1 0.33333300 0.66666700 0.06841305 1 Ir Ir4 1 0.83346020 0.16653980 0.25000000 1 Ir Ir5 1 0.83346020 0.66691939 0.25000000 1 Ir Ir6 1 0.33308061 0.16653980 0.25000000 1 Ir Ir7 1 0.16653980 0.83346020 0.75000000 1 Ir Ir8 1 0.16653980 0.33308061 0.75000000 1 Ir Ir9 1 0.66692039 0.83346020 0.75000000 1 Os Os10 1 0.00000000 1.00000000 0.50000000 1 Os Os11 1 1.00000000 0.00000000 0.00000000 1 " LiSc2Rh,agm002219290,0.2873872185962641,290.30386746511783,209.38490171598744,0.065615079455807,"# generated using pymatgen data_LiSc2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58429318 _cell_length_b 4.58429318 _cell_length_c 4.58429318 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Rh _chemical_formula_sum 'Li1 Sc2 Rh1' _cell_volume 68.12431604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Sc Sc2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " HV2NiRh,agm001618521,0.4455458642296517,432.3435277448709,296.38843051360607,2.227549096524366,"# generated using pymatgen data_V2NiHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72095928 _cell_length_b 3.72095928 _cell_length_c 3.68794321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2NiHRh _chemical_formula_sum 'V2 Ni1 H1 Rh1' _cell_volume 51.06155783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.50000000 1 " AlZnAg,agm003158525,0.2924119727343742,217.9956319023746,156.8469817832923,0.0590705417331494,"# generated using pymatgen data_AlZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71634265 _cell_length_b 4.71634265 _cell_length_c 4.71634265 _cell_angle_alpha 47.23684937 _cell_angle_beta 61.81221949 _cell_angle_gamma 37.49621746 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnAg _chemical_formula_sum 'Al1 Zn1 Ag1' _cell_volume 46.36430247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33314466 0.00000000 0.33314466 1 Zn Zn1 1 0.66700492 0.00000000 0.66700492 1 Ag Ag2 1 0.99993261 0.00000000 0.99993261 1 " NiTcRh6,agm003773323,0.4083120839874706,262.9072667424919,251.75942557256624,1.2032761988116372,"# generated using pymatgen data_TcNiRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75705975 _cell_length_b 3.75705975 _cell_length_c 7.49624717 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNiRh6 _chemical_formula_sum 'Tc1 Ni1 Rh6' _cell_volume 105.81326183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 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 0.25035743 1 Rh Rh5 1 0.50000000 0.00000000 0.74964247 1 Rh Rh6 1 0.00000000 0.50000000 0.25035743 1 Rh Rh7 1 0.00000000 0.50000000 0.74964247 1 " LiP2CaNi2,agm002283808,0.4858764320522896,273.9255484377277,209.91843707544837,2.323105330229746,"# generated using pymatgen data_LiCa(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86534899 _cell_length_b 3.86534764 _cell_length_c 6.46548808 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa(NiP)2 _chemical_formula_sum 'Li1 Ca1 Ni2 P2' _cell_volume 83.65832531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999988 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.33333351 0.66666701 0.65000314 1 Ni Ni3 1 0.66666672 0.33333345 0.34999662 1 P P4 1 0.33333351 0.66666701 0.29315720 1 P P5 1 0.66666672 0.33333345 0.70684256 1 " Nb2Tc4,subst7590,1.3859646509620274,187.71078858238656,158.37763132049983,18.481162378024376,"# generated using pymatgen data_NbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10072020 _cell_length_b 5.10072020 _cell_length_c 5.10072020 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2 _chemical_formula_sum 'Nb2 Tc4' _cell_volume 93.83816449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.12500000 0.12500000 0.12500000 1 Tc Tc3 1 0.62500000 0.12500000 0.12500000 1 Tc Tc4 1 0.12500000 0.62500000 0.12500000 1 Tc Tc5 1 0.12500000 0.12500000 0.62500000 1 " ScZr,agm003185562,0.7692196827256514,184.1680082736787,163.16462437414805,7.334475543318888,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16620482 _cell_length_b 3.16620482 _cell_length_c 9.11875221 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc _chemical_formula_sum 'Zr2 Sc2' _cell_volume 91.41415035 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62351083 1 Zr Zr1 1 0.00000000 0.50000000 0.37648910 1 Sc Sc2 1 0.50000000 0.00000000 0.13572999 1 Sc Sc3 1 0.00000000 0.50000000 0.86426994 1 " Rh7Pt,agm003264845,0.3664196236546442,257.44190191395603,245.69573003603173,0.6082483846028629,"# generated using pymatgen data_PtRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37225788 _cell_length_b 5.37225788 _cell_length_c 5.37225788 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh7 _chemical_formula_sum 'Pt1 Rh7' _cell_volume 109.63659926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 0.00000000 0.50000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " ScV,agm002017669,0.4565714221440791,272.5458068952156,248.7828572353756,2.0906414627249217,"# generated using pymatgen data_ScV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17288145 _cell_length_b 3.17288145 _cell_length_c 7.23134902 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScV _chemical_formula_sum 'Sc2 V2' _cell_volume 72.79926845 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67652782 1 Sc Sc1 1 0.50000000 0.00000000 0.32347240 1 V V2 1 0.00000000 0.50000000 0.07369904 1 V V3 1 0.50000000 0.00000000 0.92630113 1 " Tc2RhW,agm003184401,0.6235684497410702,225.46114663743896,206.87263807960463,5.45278228883451,"# generated using pymatgen data_Tc2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71443521 _cell_length_b 4.71443521 _cell_length_c 4.71443521 _cell_angle_alpha 70.60485542 _cell_angle_beta 48.23779304 _cell_angle_gamma 48.23779304 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2RhW _chemical_formula_sum 'Tc2 Rh1 W1' _cell_volume 57.11669043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000035 0.75000035 1 Rh Rh2 1 0.50000000 0.75000035 0.25000035 1 W W3 1 0.00000000 0.50000025 0.50000025 1 " TiZn2In,agm001229292,0.18425408203513,241.4207598090925,206.15770986982756,7.811744492458065e-06,"# generated using pymatgen data_TiZn2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01909508 _cell_length_b 4.01909508 _cell_length_c 3.99287852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn2In _chemical_formula_sum 'Ti1 Zn2 In1' _cell_volume 64.49746677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Zn Zn1 1 0.50000000 0.00000000 0.00000000 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000010 1 " Ti4Mo,agm003297803,1.1159036569779317,214.04319685687665,179.81865938713577,15.79865195786785,"# generated using pymatgen data_Ti4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30899383 _cell_length_b 5.30899383 _cell_length_c 5.30899383 _cell_angle_alpha 145.30034702 _cell_angle_beta 84.89816162 _cell_angle_gamma 84.89816162 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Mo _chemical_formula_sum 'Ti4 Mo1' _cell_volume 81.30835797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37154350 0.40928085 0.21917655 1 Ti Ti1 1 0.80989570 0.78082458 0.40928108 1 Ti Ti2 1 0.19010430 0.21917655 0.59072005 1 Ti Ti3 1 0.62845650 0.59072028 0.78082458 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 " MgZnPt2,agm003186601,0.1413379215272727,204.6364325299946,155.61520396620182,1.945913271395581e-14,"# generated using pymatgen data_MgZnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04343299 _cell_length_b 4.04343299 _cell_length_c 3.55606993 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnPt2 _chemical_formula_sum 'Mg1 Zn1 Pt2' _cell_volume 58.13943325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.50000000 1 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " LiNi4Y,agm003202144,0.1876124405690234,262.48949538744534,237.25634271736405,1.730963201638283e-05,"# generated using pymatgen data_LiYNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82768505 _cell_length_b 4.82768505 _cell_length_c 4.82768505 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYNi4 _chemical_formula_sum 'Li1 Y1 Ni4' _cell_volume 79.56128522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.37431670 1.62568330 -0.37431670 1 Ni Ni3 1 -0.37431670 1.62568330 -0.87704990 1 Ni Ni4 1 -0.37431670 1.12295010 -0.37431670 1 Ni Ni5 1 -0.87704990 1.62568330 -0.37431670 1 " NTi2Cd,agm005103423,0.3169536409789825,429.6696111142464,320.1903811286519,0.2608880632877146,"# generated using pymatgen data_Ti2CdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20900693 _cell_length_b 7.20900590 _cell_length_c 7.20900693 _cell_angle_alpha 24.30177589 _cell_angle_beta 24.30178317 _cell_angle_gamma 24.30177589 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CdN _chemical_formula_sum 'Ti2 Cd1 N1' _cell_volume 55.77571253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94842113 0.94842503 0.94842113 1 Ti Ti1 1 0.71838377 0.71838672 0.71838377 1 Cd Cd2 1 0.50053917 0.50054123 0.50053917 1 N N3 1 0.33262588 0.33262725 0.33262588 1 " Nb2MoTc,agm001149748,0.3072480574748281,278.052585867654,257.1124470957312,0.1576994473952924,"# generated using pymatgen data_Nb2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17480819 _cell_length_b 3.17480819 _cell_length_c 6.35849949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcMo _chemical_formula_sum 'Nb2 Tc1 Mo1' _cell_volume 64.08990438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75163561 1 Nb Nb1 1 0.00000000 0.00000000 0.24836429 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.49999995 1 " LiNbRh2,agm002695053,0.1800360223898751,242.47579974885,205.9389173882057,3.147604902026298e-06,"# generated using pymatgen data_LiNbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28710626 _cell_length_b 4.28710626 _cell_length_c 4.28710626 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbRh2 _chemical_formula_sum 'Li1 Nb1 Rh2' _cell_volume 55.71571999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 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 " Lu,agm002159525,0.5383913310050168,112.8167107651068,103.96365554575505,1.7059455854505097,"# generated using pymatgen data_Lu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36932900 _cell_length_b 3.36932900 _cell_length_c 3.36932900 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu _chemical_formula_sum Lu1 _cell_volume 27.04676099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " Nb2Tc6Zr4,subst715238,1.593687366486972,164.0461530237377,104.76359579567062,14.678932480520444,"# generated using pymatgen data_Zr2NbTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36356313 _cell_length_b 5.36356313 _cell_length_c 8.37909036 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbTc3 _chemical_formula_sum 'Zr4 Nb2 Tc6' _cell_volume 208.75375655 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43812736 1 Zr Zr1 1 0.66666700 0.33333400 0.93812736 1 Zr Zr2 1 0.66666700 0.33333300 0.56187264 1 Zr Zr3 1 0.33333400 0.66666700 0.06187264 1 Nb Nb4 1 0.00000000 0.00000000 1.00000000 1 Nb Nb5 1 1.00000000 1.00000000 0.50000000 1 Tc Tc6 1 0.17252070 0.34504041 0.75000000 1 Tc Tc7 1 0.17252070 0.82747930 0.75000000 1 Tc Tc8 1 0.34504241 0.17252170 0.25000000 1 Tc Tc9 1 0.82747930 0.65495859 0.25000000 1 Tc Tc10 1 0.65495759 0.82747830 0.75000000 1 Tc Tc11 1 0.82747830 0.17252070 0.25000000 1 " TiGaPd2,agm002321988,0.5951253222992487,178.19808238748314,141.9289595270764,3.2629659189101283,"# generated using pymatgen data_TiGaPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65485391 _cell_length_b 4.65485391 _cell_length_c 4.65485391 _cell_angle_alpha 73.68330294 _cell_angle_beta 50.17288603 _cell_angle_gamma 50.17288603 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaPd2 _chemical_formula_sum 'Ti1 Ga1 Pd2' _cell_volume 58.04033502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.49999979 0.49999979 1 Pd Pd2 1 0.50000000 0.24999989 -0.25000011 1 Pd Pd3 1 -0.50000000 0.74999989 0.24999989 1 " GaZr2Hg,agm001137510,0.4571211595013768,183.9009762169777,144.7390354516484,1.225583449420824,"# generated using pymatgen data_Zr2GaHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03291567 _cell_length_b 3.03291567 _cell_length_c 8.34961380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GaHg _chemical_formula_sum 'Zr2 Ga1 Hg1' _cell_volume 76.80456925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76814016 1 Zr Zr1 1 0.00000000 0.00000000 0.23185984 1 Ga Ga2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 " ZnRh2Hf,agm001139191,0.1432631635798092,207.67103610582828,183.89491346269347,1.4706990960634841e-13,"# generated using pymatgen data_HfZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18620137 _cell_length_b 3.18620137 _cell_length_c 5.90431790 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZnRh2 _chemical_formula_sum 'Hf1 Zn1 Rh2' _cell_volume 59.93992198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.73920441 1 Rh Rh3 1 0.00000000 0.00000000 0.26079559 1 " HSc,agm002154155,0.2677040518900853,667.0992374128708,311.1184131054967,0.0425155738871003,"# generated using pymatgen data_ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33784028 _cell_length_b 3.33784028 _cell_length_c 4.60376293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH _chemical_formula_sum 'Sc2 H2' _cell_volume 51.29134094 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 H H2 1 0.00000000 0.00000000 0.25000000 1 H H3 1 0.00000000 0.00000000 0.74999993 1 " NbRu3,agm001280571,0.7781514434147019,220.245000270302,206.20039458556835,9.481134003920882,"# generated using pymatgen data_NbRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73941642 _cell_length_b 4.73941642 _cell_length_c 4.73941642 _cell_angle_alpha 69.99979421 _cell_angle_beta 47.85479903 _cell_angle_gamma 47.85479903 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRu3 _chemical_formula_sum 'Nb1 Ru3' _cell_volume 57.37861259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.24999970 0.74999970 1 Ru Ru2 1 0.50000000 0.74999970 0.24999970 1 Ru Ru3 1 1.00000000 0.49999960 0.49999960 1 " Hf4Re8,subst13095,0.8762257972483962,180.27637953722208,162.6349595842016,9.5300747435819,"# generated using pymatgen data_HfRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22794498 _cell_length_b 5.22794498 _cell_length_c 8.57462159 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfRe2 _chemical_formula_sum 'Hf4 Re8' _cell_volume 202.95867137 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.06212617 1 Hf Hf1 1 0.66666700 0.33333300 0.56212617 1 Hf Hf2 1 0.66666700 0.33333300 0.93787383 1 Hf Hf3 1 0.33333300 0.66666700 0.43787383 1 Re Re4 1 0.00000000 0.00000000 0.00000000 1 Re Re5 1 0.00000000 0.00000000 0.50000000 1 Re Re6 1 0.82826746 0.65653692 0.25000000 1 Re Re7 1 0.17173254 0.82826746 0.75000000 1 Re Re8 1 0.65653692 0.82826746 0.75000000 1 Re Re9 1 0.34346308 0.17173254 0.25000000 1 Re Re10 1 0.82826746 0.17173254 0.25000000 1 Re Re11 1 0.17173254 0.34346308 0.75000000 1 " BeNi2Mo,agm003191641,0.2292994919895942,345.1427449158992,303.3309260111397,0.0038097325317223,"# generated using pymatgen data_BeNi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56820865 _cell_length_b 2.56820865 _cell_length_c 6.47366043 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNi2Mo _chemical_formula_sum 'Be1 Ni2 Mo1' _cell_volume 42.69829399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.79710774 1 Ni Ni2 1 0.00000000 0.00000000 0.20289210 1 Mo Mo3 1 0.50000000 0.50000000 0.49999992 1 " Mo2OsIr,agm003180898,0.8281043383812279,220.675896731734,200.19836337508843,10.503923181946089,"# generated using pymatgen data_Mo2IrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76298502 _cell_length_b 4.42093076 _cell_length_c 4.77202327 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2IrOs _chemical_formula_sum 'Mo2 Ir1 Os1' _cell_volume 58.29009939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04697990 1 Mo Mo1 1 0.00000000 0.50000006 0.70257491 1 Ir Ir2 1 0.50000000 0.50000006 0.19972388 1 Os Os3 1 0.50000000 0.00000000 0.55072114 1 " Ti3Ga,agm003263648,0.3556734272076596,286.90450933128085,261.17769941757126,0.527388680331763,"# generated using pymatgen data_Ti3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62192892 _cell_length_b 5.62192695 _cell_length_c 4.59729302 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga _chemical_formula_sum 'Ti6 Ga2' _cell_volume 125.83553945 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17008464 0.34016928 0.75000018 1 Ti Ti1 1 0.82991545 0.17008470 0.25000006 1 Ti Ti2 1 0.82991559 0.65983118 0.25000006 1 Ti Ti3 1 0.17008478 0.82991576 0.75000018 1 Ti Ti4 1 0.65983098 0.82991576 0.75000018 1 Ti Ti5 1 0.34016925 0.17008470 0.25000006 1 Ga Ga6 1 0.66666672 0.33333345 0.75000018 1 Ga Ga7 1 0.33333351 0.66666701 0.25000006 1 " ScZrIn,agm003159681,0.2920779238221202,225.7211728061285,185.2785684868916,0.068915467059968,"# generated using pymatgen data_ZrScIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60226379 _cell_length_b 6.60226379 _cell_length_c 6.60226379 _cell_angle_alpha 41.10136572 _cell_angle_beta 28.74438824 _cell_angle_gamma 28.74438824 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScIn _chemical_formula_sum 'Zr1 Sc1 In1' _cell_volume 66.41332899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66550708 0.66550708 1 Sc Sc1 1 0.00000000 0.33486845 0.33486845 1 In In2 1 0.00000000 0.99962416 0.99962416 1 " TiNbTcRh,agm005210161,0.7635649509369324,198.05488664842224,156.79162124627422,6.961902492621087,"# generated using pymatgen data_TiNbTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12107183 _cell_length_b 3.12107183 _cell_length_c 6.18154805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbTcRh _chemical_formula_sum 'Ti1 Nb1 Tc1 Rh1' _cell_volume 60.21501192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.86196593 1 Nb Nb1 1 0.00000000 0.00000000 0.34916552 1 Tc Tc2 1 0.50000000 0.50000000 0.10058564 1 Rh Rh3 1 0.50000000 0.50000000 0.61624242 1 " Zr2MoTc,agm004288380,0.7340462171701506,199.27761299604165,178.50208381590258,7.209636017825962,"# generated using pymatgen data_Zr2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26689825 _cell_length_b 3.26689825 _cell_length_c 6.58599173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcMo _chemical_formula_sum 'Zr2 Tc1 Mo1' _cell_volume 70.28981462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74402744 1 Zr Zr1 1 0.00000000 0.00000000 0.25597251 1 Tc Tc2 1 0.50000000 0.50000000 0.49999995 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " ScZr3,agm003188216,0.5641221246669101,191.95050845771857,170.8878395768524,3.298426233464944,"# generated using pymatgen data_Zr3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20557931 _cell_length_b 3.20557819 _cell_length_c 10.18925761 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Sc _chemical_formula_sum 'Zr3 Sc1' _cell_volume 90.67467858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.66666672 0.33333345 0.25214659 1 Zr Zr2 1 0.66666672 0.33333345 0.74785341 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " CZr2In,agm005117901,0.2191634411261333,335.53931727653674,204.32134769548887,0.0010430263588879,"# generated using pymatgen data_Zr2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73204484 _cell_length_b 7.73204435 _cell_length_c 7.73204484 _cell_angle_alpha 24.83214969 _cell_angle_beta 24.83212409 _cell_angle_gamma 24.83214969 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InC _chemical_formula_sum 'Zr2 In1 C1' _cell_volume 71.70890227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94544973 0.94545354 0.94544973 1 Zr Zr1 1 0.72176523 0.72176814 0.72176523 1 In In2 1 0.50015669 0.50015870 0.50015669 1 C C3 1 0.33259963 0.33260097 0.33259963 1 " TiRh2Ta,agm001116208,0.4286202066630424,214.2044778241972,179.64893508971355,1.1130285389011296,"# generated using pymatgen data_TaTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89648638 _cell_length_b 2.89648638 _cell_length_c 7.09400781 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiRh2 _chemical_formula_sum 'Ta1 Ti1 Rh2' _cell_volume 59.51612434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77285406 1 Rh Rh3 1 0.00000000 0.00000000 0.22714589 1 " MoTaW2,agm003192810,0.2070106237861345,248.84547542445063,229.67057470257603,0.0003129218572369,"# generated using pymatgen data_TaMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16940476 _cell_length_b 3.16940476 _cell_length_c 6.37031657 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMoW2 _chemical_formula_sum 'Ta1 Mo1 W2' _cell_volume 63.99063592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.75545834 1 W W3 1 0.00000000 0.00000000 0.24454166 1 " Ti3Co2Ga3,agm002322277,0.3226850356571433,285.1695737223061,256.87159234398274,0.2441104473791296,"# generated using pymatgen data_Ti3Ga3Co2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59779202 _cell_length_b 6.59778971 _cell_length_c 2.96184121 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga3Co2 _chemical_formula_sum 'Ti3 Ga3 Co2' _cell_volume 111.65789657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000007 0.41944193 0.49999978 1 Ti Ti1 1 0.41944170 0.00000000 0.49999978 1 Ti Ti2 1 0.58055836 0.58055853 0.49999978 1 Ga Ga3 1 0.00000019 0.76443197 0.00000000 1 Ga Ga4 1 0.76443160 0.00000000 0.00000000 1 Ga Ga5 1 0.23556844 0.23556849 0.00000000 1 Co Co6 1 0.33333351 0.66666701 0.00000000 1 Co Co7 1 0.66666672 0.33333345 0.00000000 1 " HMo2RuTc,subst656979,1.0407262794583612,250.03076593598624,189.9068344528165,15.104904550261324,"# generated using pymatgen data_TcMo2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94838359 _cell_length_b 3.94838359 _cell_length_c 3.86210732 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2HRu _chemical_formula_sum 'Tc1 Mo2 Ru1 H1' _cell_volume 60.20922185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " NAlScY2,agm001611020,0.2364189937286168,340.1218225801727,251.72842924740516,0.0054762433699153,"# generated using pymatgen data_Y2ScAlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72524290 _cell_length_b 4.72524290 _cell_length_c 4.39904993 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScAlN _chemical_formula_sum 'Y2 Sc1 Al1 N1' _cell_volume 98.22163712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " HTi2FeTc,agm001640781,0.3902287940491868,399.9541574043512,284.5024682782567,1.051172755683096,"# generated using pymatgen data_Ti2FeTcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22264415 _cell_length_b 4.22264415 _cell_length_c 3.16343609 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2FeTcH _chemical_formula_sum 'Ti2 Fe1 Tc1 H1' _cell_volume 56.40635455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe2 1 0.00000000 0.00000000 0.49999987 1 Tc Tc3 1 0.50000000 0.50000000 0.49999987 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TiTc3,agm001827689,0.7891059194368713,231.61471965661667,203.74572460598304,9.684823393951454,"# generated using pymatgen data_TiTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33525147 _cell_length_b 4.33525147 _cell_length_c 3.03817024 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc3 _chemical_formula_sum 'Ti1 Tc3' _cell_volume 57.10060294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.50000000 0.49999986 1 Tc Tc3 1 0.50000000 0.00000000 0.49999986 1 " MgP2Ru2,agm002285905,0.3440961119050289,345.67013274978245,263.168483336991,0.4182646988563227,"# generated using pymatgen data_Mg(PRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32558153 _cell_length_b 5.32558153 _cell_length_c 5.32558153 _cell_angle_alpha 64.84236522 _cell_angle_beta 44.55681528 _cell_angle_gamma 44.55681528 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(PRu)2 _chemical_formula_sum 'Mg1 P2 Ru2' _cell_volume 73.29848215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.00000000 0.62501240 0.62501240 1 P P2 1 0.00000000 0.37498765 0.37498765 1 Ru Ru3 1 0.50000000 0.75000004 0.25000004 1 Ru Ru4 1 0.50000000 0.25000004 0.75000004 1 " Al5YRu,agm002249324,0.2912062257097748,298.6473539535682,256.28752935904265,0.0923691366320488,"# generated using pymatgen data_YAl5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24521938 _cell_length_b 4.24521938 _cell_length_c 6.91872694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl5Ru _chemical_formula_sum 'Y1 Al5 Ru1' _cell_volume 124.68851894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.69316210 1 Al Al3 1 0.00000000 0.50000000 0.30683778 1 Al Al4 1 0.50000000 0.00000000 0.30683778 1 Al Al5 1 0.00000000 0.50000000 0.69316210 1 Ru Ru6 1 0.00000000 0.00000000 0.49999994 1 " NbMoRhTa,agm001391429,0.7927206415249208,195.371918846409,172.6510774568078,8.285553974751462,"# generated using pymatgen data_TaNbMoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48459800 _cell_length_b 4.48459800 _cell_length_c 4.48459800 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMoRh _chemical_formula_sum 'Ta1 Nb1 Mo1 Rh1' _cell_volume 63.77574780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.25000000 0.25000000 0.25000000 1 Rh Rh3 1 0.75000000 0.75000000 0.75000000 1 " MgRh7,agm002344659,0.4447027778001239,233.49498176207348,224.73135617406788,1.6670601738832884,"# generated using pymatgen data_MgRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37149978 _cell_length_b 5.37149978 _cell_length_c 5.37149978 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRh7 _chemical_formula_sum 'Mg1 Rh7' _cell_volume 109.59019218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " CrRh3,agm003188474,0.3957662085153695,294.215713383092,271.97050076742374,1.0894557586174425,"# generated using pymatgen data_CrRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65831694 _cell_length_b 2.65831601 _cell_length_c 8.48099336 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRh3 _chemical_formula_sum 'Cr1 Rh3' _cell_volume 51.90278612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.50000006 1 Rh Rh2 1 0.33333351 0.66666701 0.23493544 1 Rh Rh3 1 0.33333351 0.66666701 0.76506469 1 " Cr6Rh2,subst7594,1.4279585360279743,212.04665712671357,166.58708986342708,20.28492975278156,"# generated using pymatgen data_Cr3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57410572 _cell_length_b 4.57410572 _cell_length_c 4.57410572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Rh _chemical_formula_sum 'Cr6 Rh2' _cell_volume 95.70146667 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Cr Cr1 1 0.75000000 0.00000000 0.50000000 1 Cr Cr2 1 0.00000000 0.50000000 0.25000000 1 Cr Cr3 1 0.00000000 0.50000000 0.75000000 1 Cr Cr4 1 0.50000000 0.75000000 0.00000000 1 Cr Cr5 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 " TaW3,agm003187380,0.1864002325977139,232.0462303195465,215.30161788980155,1.247739607909916e-05,"# generated using pymatgen data_TaW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49703029 _cell_length_b 4.49703029 _cell_length_c 4.49703029 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaW3 _chemical_formula_sum 'Ta1 W3' _cell_volume 64.30762065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 W W2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " Mo6Re2Zr4,subst192708,0.437476270546179,232.45363012276633,205.49746807170771,1.409670717960133,"# generated using pymatgen data_Zr2ReMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31899202 _cell_length_b 5.31899203 _cell_length_c 8.65959984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ReMo3 _chemical_formula_sum 'Zr4 Re2 Mo6' _cell_volume 212.17154258 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44202489 1 Zr Zr1 1 0.66666700 0.33333300 0.94202489 1 Zr Zr2 1 0.66666700 0.33333300 0.55797511 1 Zr Zr3 1 0.33333300 0.66666700 0.05797511 1 Re Re4 1 1.00000000 1.00000000 0.50000000 1 Re Re5 1 1.00000000 1.00000000 0.00000000 1 Mo Mo6 1 0.66121682 0.83060841 0.75000000 1 Mo Mo7 1 0.33878318 0.16939159 0.25000000 1 Mo Mo8 1 0.83060841 0.16939159 0.25000000 1 Mo Mo9 1 0.16939159 0.33878318 0.75000000 1 Mo Mo10 1 0.16939159 0.83060841 0.75000000 1 Mo Mo11 1 0.83060841 0.66121682 0.25000000 1 " Y,agm002192435,0.6050026764590264,143.85546066716233,131.6207028573855,3.171994056631388,"# generated using pymatgen data_Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60269611 _cell_length_b 3.60269485 _cell_length_c 5.56891435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y _chemical_formula_sum Y2 _cell_volume 62.59739069 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000016 1 Y Y1 1 0.66666672 0.33333345 0.25000003 1 " HGaHfNb2,subst904795,0.6525860734618746,250.4805177433473,164.0040478085888,4.949122306127765,"# generated using pymatgen data_HfNb2GaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01000469 _cell_length_b 4.01000469 _cell_length_c 4.50569437 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2GaH _chemical_formula_sum 'Hf1 Nb2 Ga1 H1' _cell_volume 72.45218562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 0.50000000 1 Ga Ga4 1 0.50000000 0.50000000 0.50000000 1 " GaNbRh2,agm001136765,0.3878713524942889,220.77471025606064,201.04119578227568,0.7147352632746284,"# generated using pymatgen data_NbGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87576062 _cell_length_b 2.87576062 _cell_length_c 6.94909724 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaRh2 _chemical_formula_sum 'Nb1 Ga1 Rh2' _cell_volume 57.46902830 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Ga Ga1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77272030 1 Rh Rh3 1 0.00000000 0.00000000 0.22727986 1 " HTi2NbIn,agm001614513,0.6326408350184255,251.5550623014848,180.51142377971945,4.987977524070431,"# generated using pymatgen data_Ti2NbInH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31143162 _cell_length_b 4.31143162 _cell_length_c 3.85344548 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbInH _chemical_formula_sum 'Ti2 Nb1 In1 H1' _cell_volume 71.62955010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TiMoTcRe,agm001294539,0.2416999805130819,301.9657433521263,280.7841841373492,0.008833649520161,"# generated using pymatgen data_TiReTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36438066 _cell_length_b 4.36438066 _cell_length_c 4.36438066 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReTcMo _chemical_formula_sum 'Ti1 Re1 Tc1 Mo1' _cell_volume 58.78315208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2GaTc,agm001228179,0.2416957924271865,300.7332515625733,264.1666351728258,0.0083107922574985,"# generated using pymatgen data_Ti2GaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26493282 _cell_length_b 4.26493282 _cell_length_c 3.24459882 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaTc _chemical_formula_sum 'Ti2 Ga1 Tc1' _cell_volume 59.01812313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga2 1 0.00000000 0.00000000 0.50000026 1 Tc Tc3 1 0.50000000 0.50000000 0.50000026 1 " RhW2Pt,agm003192921,0.4763619390331489,205.0334259607621,191.1752726410093,1.939638169345136,"# generated using pymatgen data_PtRhW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84399206 _cell_length_b 4.84399206 _cell_length_c 4.84399206 _cell_angle_alpha 68.05785873 _cell_angle_beta 46.61990478 _cell_angle_gamma 46.61990478 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRhW2 _chemical_formula_sum 'Pt1 Rh1 W2' _cell_volume 58.99831815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.49999990 0.49999990 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.50000000 0.24999995 -0.25000005 1 W W3 1 -0.50000000 0.74999995 0.24999995 1 " CrIr2Mo,subst528123,0.6157537395357922,245.38749050514036,220.8102807683885,5.612349338352644,"# generated using pymatgen data_CrMoIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69054542 _cell_length_b 2.69054542 _cell_length_c 7.54216573 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMoIr2 _chemical_formula_sum 'Cr1 Mo1 Ir2' _cell_volume 54.59799907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Mo Mo1 1 0.50000000 0.50000000 0.25000000 1 Ir Ir2 1 0.00000000 0.00000000 0.98535442 1 Ir Ir3 1 0.00000000 0.00000000 0.51464558 1 " CuTcRh2,agm003178077,0.4399377157358862,246.80460104003544,232.67964106054472,1.6389677332312087,"# generated using pymatgen data_CuTcRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70203174 _cell_length_b 2.70203174 _cell_length_c 7.21598653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTcRh2 _chemical_formula_sum 'Cu1 Tc1 Rh2' _cell_volume 52.68374117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.74789675 1 Rh Rh3 1 0.00000000 0.00000000 0.25210325 1 " Ti2NbTl,agm001116270,0.57557233534109,232.26394700149532,196.3359209742887,4.054159935776275,"# generated using pymatgen data_Ti2NbTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35635460 _cell_length_b 3.35635460 _cell_length_c 6.39048237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbTl _chemical_formula_sum 'Ti2 Nb1 Tl1' _cell_volume 71.98952650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77490629 1 Ti Ti1 1 0.00000000 0.00000000 0.22509376 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Tl Tl3 1 0.50000000 0.50000000 0.50000005 1 " Ti3CuTc2,agm003435749,0.4649012957936022,259.7043998129073,215.42009206234417,1.9679320730547183,"# generated using pymatgen data_Ti3CuTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09859079 _cell_length_b 3.09859079 _cell_length_c 8.96919330 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3CuTc2 _chemical_formula_sum 'Ti3 Cu1 Tc2' _cell_volume 86.11560090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67119706 1 Ti Ti2 1 0.00000000 0.00000000 0.32880290 1 Cu Cu3 1 0.50000000 0.50000000 0.49999997 1 Tc Tc4 1 0.50000000 0.50000000 0.82636620 1 Tc Tc5 1 0.50000000 0.50000000 0.17363373 1 " Tc2RhIr,agm003188236,0.3763043072518204,281.03404147616976,265.5137756225784,0.7820185188665275,"# generated using pymatgen data_Tc2IrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69274680 _cell_length_b 4.31374268 _cell_length_c 4.74288843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2IrRh _chemical_formula_sum 'Tc2 Ir1 Rh1' _cell_volume 55.09252300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.03941768 1 Tc Tc1 1 0.00000000 0.50000006 0.71242366 1 Ir Ir2 1 0.50000000 0.00000000 0.54122288 1 Rh Rh3 1 0.50000000 0.50000006 0.20693602 1 " V2MoRh,agm001100110,0.85012347030467,233.46413638044515,203.9813940383982,11.297839643640485,"# generated using pymatgen data_V2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25172485 _cell_length_b 4.25172485 _cell_length_c 4.25172485 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoRh _chemical_formula_sum 'V2 Mo1 Rh1' _cell_volume 54.34761060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75000000 0.75000000 0.75000000 1 V V1 1 0.25000000 0.25000000 0.25000000 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Al3Zr4,agm003258300,0.3718838206053307,233.12046375348143,209.557697980172,0.5723631128021047,"# generated using pymatgen data_Zr4Al3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39517860 _cell_length_b 5.39517672 _cell_length_c 5.33945180 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Al3 _chemical_formula_sum 'Zr4 Al3' _cell_volume 134.59804504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74050861 1 Zr Zr1 1 0.00000000 0.00000000 0.25949179 1 Zr Zr2 1 0.33333351 0.66666701 0.50000020 1 Zr Zr3 1 0.66666672 0.33333345 0.50000020 1 Al Al4 1 0.50000000 0.00000000 0.00000000 1 Al Al5 1 0.50000012 0.50000023 0.00000000 1 Al Al6 1 0.00000012 0.50000023 0.00000000 1 " AlSc3,agm003190350,0.4613127878430381,238.4490253904468,220.51240538201705,1.942067631739517,"# generated using pymatgen data_Sc3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37381367 _cell_length_b 4.37381367 _cell_length_c 4.37381367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Al _chemical_formula_sum 'Sc3 Al1' _cell_volume 83.67213167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Sc Sc1 1 0.50000000 0.00000000 0.50000000 1 Sc Sc2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " BeSiSc,agm003161029,0.2715600080883911,443.9921581762259,377.4888159059464,0.0615885673017095,"# generated using pymatgen data_ScBeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73626309 _cell_length_b 3.73626178 _cell_length_c 3.65422970 _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 'Sc1 Be1 Si1' _cell_volume 44.17750355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Be Be1 1 0.00000000 0.00000000 0.50000010 1 Si Si2 1 0.33333351 0.66666701 0.50000010 1 " Cu3Zn5,agm003261521,0.2883821386767637,195.7663801673557,146.79473144623697,0.0477387076706183,"# generated using pymatgen data_Zn5Cu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91389736 _cell_length_b 2.91389736 _cell_length_c 11.55647907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn5Cu3 _chemical_formula_sum 'Zn5 Cu3' _cell_volume 98.12372759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.00000000 0.00000000 0.24335130 1 Zn Zn2 1 0.00000000 0.00000000 0.75664880 1 Zn Zn3 1 0.50000000 0.50000000 0.37839322 1 Zn Zn4 1 0.50000000 0.50000000 0.62160688 1 Cu Cu5 1 0.00000000 0.00000000 0.50000005 1 Cu Cu6 1 0.50000000 0.50000000 0.12200401 1 Cu Cu7 1 0.50000000 0.50000000 0.87799610 1 " CoNi2Mo,agm003176363,0.3879121021433288,278.2904115113648,261.11834820258605,0.9285403030672637,"# generated using pymatgen data_CoNi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46577862 _cell_length_b 4.46577862 _cell_length_c 4.46577862 _cell_angle_alpha 67.11093471 _cell_angle_beta 46.01467789 _cell_angle_gamma 46.01467789 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoNi2Mo _chemical_formula_sum 'Co1 Ni2 Mo1' _cell_volume 45.35212685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 0.50000014 1 Ni Ni1 1 0.50000000 0.25000005 -0.24999995 1 Ni Ni2 1 -0.50000000 0.75000005 0.25000005 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " AlV2,agm003294759,0.4570653797523281,314.4271315813535,280.90554656885564,2.373214579414549,"# generated using pymatgen data_AlV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85888577 _cell_length_b 4.85888577 _cell_length_c 4.85888577 _cell_angle_alpha 53.46945542 _cell_angle_beta 37.09603972 _cell_angle_gamma 37.09603972 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2 _chemical_formula_sum 'Al1 V2' _cell_volume 41.46628627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68452566 0.68452566 1 V V2 1 0.00000000 0.31547451 0.31547451 1 " MgZr3Hf2,agm003439374,0.8962434936830023,155.46535718124687,122.03289621167843,7.510444200612661,"# generated using pymatgen data_Hf2MgZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11109260 _cell_length_b 3.11109260 _cell_length_c 13.72040994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MgZr3 _chemical_formula_sum 'Hf2 Mg1 Zr3' _cell_volume 132.79843731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83567852 1 Hf Hf1 1 0.50000000 0.50000000 0.16432141 1 Mg Mg2 1 0.50000000 0.50000000 0.49999998 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 Zr Zr4 1 0.00000000 0.00000000 0.67737532 1 Zr Zr5 1 0.00000000 0.00000000 0.32262463 1 " LiGaGeRh,agm001287046,0.6946691015143537,185.6971999115402,135.25518887782454,4.805040187672914,"# generated using pymatgen data_LiGaGeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25773538 _cell_length_b 4.25773538 _cell_length_c 4.25773538 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaGeRh _chemical_formula_sum 'Li1 Ga1 Ge1 Rh1' _cell_volume 54.57842513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.25000000 0.75000000 -0.25000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Sc3Y,agm003190879,0.5452713793247408,190.36771024743683,166.69053799425927,2.864607612847672,"# generated using pymatgen data_YSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36206283 _cell_length_b 3.36206166 _cell_length_c 10.40181224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc3 _chemical_formula_sum 'Y1 Sc3' _cell_volume 101.82421969 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999994 1 Sc Sc1 1 0.00000000 0.00000000 0.76079273 1 Sc Sc2 1 0.00000000 0.00000000 0.23920714 1 Sc Sc3 1 0.33333351 0.66666701 0.00000000 1 " Mo2Nb6Zr4,subst715234,0.6250644649681619,200.86715912443887,175.4186361135041,4.662988480265593,"# generated using pymatgen data_Zr2Nb3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56257950 _cell_length_b 5.56257950 _cell_length_c 8.55786570 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Mo _chemical_formula_sum 'Zr4 Nb6 Mo2' _cell_volume 229.32349921 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43765240 1 Zr Zr1 1 0.66666700 0.33333300 0.93765240 1 Zr Zr2 1 0.66666700 0.33333300 0.56234760 1 Zr Zr3 1 0.33333300 0.66666700 0.06234760 1 Nb Nb4 1 0.16939379 0.33878658 0.75000000 1 Nb Nb5 1 0.16939379 0.83060621 0.75000000 1 Nb Nb6 1 0.33878758 0.16939479 0.25000000 1 Nb Nb7 1 0.83060621 0.66121242 0.25000000 1 Nb Nb8 1 0.66121142 0.83060521 0.75000000 1 Nb Nb9 1 0.83060521 0.16939379 0.25000000 1 Mo Mo10 1 0.00000100 0.00000000 0.00000000 1 Mo Mo11 1 0.00000100 0.00000000 0.50000000 1 " H2Ti2Pd,agm002924768,0.5130026648882083,485.9241783530428,222.79807377897512,3.072435741622764,"# generated using pymatgen data_Ti2H2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45630739 _cell_length_b 6.45630739 _cell_length_c 6.45630739 _cell_angle_alpha 36.75639652 _cell_angle_beta 25.76380915 _cell_angle_gamma 25.76380915 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H2Pd _chemical_formula_sum 'Ti2 H2 Pd1' _cell_volume 50.77638264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65103952 0.65103952 1 Ti Ti1 1 0.00000000 0.34896074 0.34896074 1 H H2 1 -0.50000000 0.75000007 0.25000007 1 H H3 1 0.50000000 0.25000007 -0.24999993 1 Pd Pd4 1 0.00000000 0.00000000 0.00000000 1 " P2ScZr,agm003186653,0.3707819447338127,309.1644979173498,253.89374851721595,0.6807564976068867,"# generated using pymatgen data_ZrScP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70735731 _cell_length_b 3.70735731 _cell_length_c 5.22402607 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScP2 _chemical_formula_sum 'Zr1 Sc1 P2' _cell_volume 71.80161708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.50000000 0.50000000 0.00000000 1 P P3 1 0.00000000 0.00000000 0.49999986 1 " Rh2PdPt3,agm003411205,0.4217546058899825,199.9784342022413,176.66241069533862,1.0062566672462254,"# generated using pymatgen data_PdPt3Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73002098 _cell_length_b 2.73002098 _cell_length_c 11.60952344 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPt3Rh2 _chemical_formula_sum 'Pd1 Pt3 Rh2' _cell_volume 86.52594740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.50000000 0.50000000 0.50000002 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.67175342 1 Pt Pt3 1 0.00000000 0.00000000 0.32824665 1 Rh Rh4 1 0.50000000 0.50000000 0.83546981 1 Rh Rh5 1 0.50000000 0.50000000 0.16453026 1 " AlScCd,agm003160011,0.4510804760534984,208.14092397818888,148.5375795348401,1.1833779256966772,"# generated using pymatgen data_ScAlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59544367 _cell_length_b 4.59544206 _cell_length_c 3.17939906 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlCd _chemical_formula_sum 'Sc1 Al1 Cd1' _cell_volume 58.14740865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000029 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cd Cd2 1 0.66666672 0.33333345 0.00000000 1 " Al4CaSr,agm003204343,0.3932638128381268,273.87608705003123,250.1924095314932,0.965793874679275,"# generated using pymatgen data_SrCaAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69959174 _cell_length_b 5.69959174 _cell_length_c 5.69959174 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaAl4 _chemical_formula_sum 'Sr1 Ca1 Al4' _cell_volume 130.92309013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.37507470 1.62492530 -0.37507470 1 Al Al3 1 -0.37507470 1.62492530 -0.87477590 1 Al Al4 1 -0.37507470 1.12522410 -0.37507470 1 Al Al5 1 -0.87477590 1.62492530 -0.37507470 1 " Mn6Nb4Re2,subst485237,1.8123057506656677,198.9088518827577,164.99151574349736,25.698498172776727,"# generated using pymatgen data_Mn3Nb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85856339 _cell_length_b 4.85856339 _cell_length_c 7.98537467 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Nb2Re _chemical_formula_sum 'Mn6 Nb4 Re2' _cell_volume 163.24567198 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82254269 0.17745731 0.25000000 1 Mn Mn1 1 0.82254269 0.64508537 0.25000000 1 Mn Mn2 1 0.35491463 0.17745731 0.25000000 1 Mn Mn3 1 0.17745731 0.82254269 0.75000000 1 Mn Mn4 1 0.17745731 0.35491463 0.75000000 1 Mn Mn5 1 0.64508537 0.82254269 0.75000000 1 Nb Nb6 1 0.33333300 0.66666700 0.43656155 1 Nb Nb7 1 0.66666700 0.33333300 0.56343845 1 Nb Nb8 1 0.66666700 0.33333400 0.93656155 1 Nb Nb9 1 0.33333400 0.66666600 0.06343845 1 Re Re10 1 0.00000000 1.00000000 0.50000000 1 Re Re11 1 1.00000000 1.00000000 0.00000000 1 " AlZnPd2,agm001138973,0.3480068729121313,208.1210427583605,155.38446317117814,0.2686088440341061,"# generated using pymatgen data_AlZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92440365 _cell_length_b 2.92440365 _cell_length_c 6.48765497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnPd2 _chemical_formula_sum 'Al1 Zn1 Pd2' _cell_volume 55.48331217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Zn Zn1 1 0.50000000 0.50000000 0.50000009 1 Pd Pd2 1 0.00000000 0.00000000 0.75830705 1 Pd Pd3 1 0.00000000 0.00000000 0.24169313 1 " Nb2TcRu,agm002166694,1.18110321553719,187.88838024677523,161.7589710811651,15.366988299288574,"# generated using pymatgen data_Nb2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44869684 _cell_length_b 4.44869684 _cell_length_c 4.44869684 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcRu _chemical_formula_sum 'Nb2 Tc1 Ru1' _cell_volume 62.25631877 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " Mg2ScY,agm001213416,0.3459505974361426,209.51036139721137,165.3098844464347,0.2734383827517649,"# generated using pymatgen data_YMg2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16603640 _cell_length_b 5.16603640 _cell_length_c 3.69313743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg2Sc _chemical_formula_sum 'Y1 Mg2 Sc1' _cell_volume 98.56220113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Mg Mg1 1 0.00000000 0.50000000 0.00000000 1 Mg Mg2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.50000028 1 " SiW,agm003190886,0.2418726898862911,300.6331065695565,246.94979716801808,0.0078641170143318,"# generated using pymatgen data_SiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15607849 _cell_length_b 3.15607849 _cell_length_c 5.58522057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiW _chemical_formula_sum 'Si2 W2' _cell_volume 55.63344063 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.87515058 1 Si Si1 1 0.00000000 0.50000000 0.12484920 1 W W2 1 0.50000000 0.00000000 0.34993849 1 W W3 1 0.00000000 0.50000000 0.65006128 1 " NbTa2Os,agm002713850,0.2501528990147592,238.02217976375624,210.69625001818335,0.0113232506607956,"# generated using pymatgen data_Ta2NbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52175567 _cell_length_b 4.52175567 _cell_length_c 4.52175567 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbOs _chemical_formula_sum 'Ta2 Nb1 Os1' _cell_volume 65.37418371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " GeSbTi6,subst82197,1.2023605387570904,216.91639941907852,178.1961784238706,17.414432165575555,"# generated using pymatgen data_Ti6GeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07045642 _cell_length_b 5.07045642 _cell_length_c 5.07045642 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6GeSb _chemical_formula_sum 'Ti6 Ge1 Sb1' _cell_volume 130.35904314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74445885 1 Ti Ti1 1 0.50000000 0.25554115 0.00000000 1 Ti Ti2 1 0.74445885 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.25554115 1 Ti Ti4 1 0.50000000 0.74445885 0.00000000 1 Ti Ti5 1 0.25554115 0.00000000 0.50000000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 " TiTaPt2,agm001241964,0.4575705225721385,220.14611014602545,184.6612969442724,1.5695006562576317,"# generated using pymatgen data_TaTiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92436019 _cell_length_b 3.92436019 _cell_length_c 3.99542642 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiPt2 _chemical_formula_sum 'Ta1 Ti1 Pt2' _cell_volume 61.53197562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.49999990 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " AlTi2Mo,agm002632943,0.3571048362355584,280.78994553872724,240.7663851585096,0.5003820759043245,"# generated using pymatgen data_Ti2AlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44684163 _cell_length_b 4.44684163 _cell_length_c 4.44684163 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlMo _chemical_formula_sum 'Ti2 Al1 Mo1' _cell_volume 62.17846432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " Mo2Os6Zr4,subst192706,1.1236087244638728,177.37081369012475,151.31889817921098,13.41180216024576,"# generated using pymatgen data_Zr2MoOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30657881 _cell_length_b 5.30657881 _cell_length_c 8.28873198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MoOs3 _chemical_formula_sum 'Zr4 Mo2 Os6' _cell_volume 202.13800044 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666600 0.43744082 1 Zr Zr1 1 0.66666700 0.33333300 0.93744082 1 Zr Zr2 1 0.66666700 0.33333300 0.56255918 1 Zr Zr3 1 0.33333300 0.66666600 0.06255918 1 Mo Mo4 1 0.00000000 1.00000000 0.50000000 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 Os Os6 1 0.65457735 0.82728918 0.75000000 1 Os Os7 1 0.34542365 0.17271182 0.25000000 1 Os Os8 1 0.82728818 0.17271182 0.25000000 1 Os Os9 1 0.17271182 0.34542365 0.75000000 1 Os Os10 1 0.17271182 0.82728818 0.75000000 1 Os Os11 1 0.82728818 0.65457635 0.25000000 1 " ZrMoHfPt,agm001303186,0.1495992387249671,215.19434301463983,192.3519080358236,2.1369817279290255e-11,"# generated using pymatgen data_HfZrMoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63619111 _cell_length_b 4.63619111 _cell_length_c 4.63619111 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrMoPt _chemical_formula_sum 'Hf1 Zr1 Mo1 Pt1' _cell_volume 70.46427578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " AlSr,agm003190353,0.2719493522386649,209.45079661310987,143.31567397354644,0.0238137555143207,"# generated using pymatgen data_SrAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66125873 _cell_length_b 8.66125802 _cell_length_c 8.66125873 _cell_angle_alpha 29.88010234 _cell_angle_beta 29.88007820 _cell_angle_gamma 29.88010234 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl _chemical_formula_sum 'Sr2 Al2' _cell_volume 142.81596176 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.59074727 0.59074925 0.59074727 1 Sr Sr1 1 0.40925193 0.40925330 0.40925193 1 Al Al2 1 0.16732214 0.16732270 0.16732214 1 Al Al3 1 0.83267702 0.83267982 0.83267702 1 " HTi2NbHg,agm001614005,0.7170338929869089,258.161719601446,169.1310133824276,6.509728457582523,"# generated using pymatgen data_Ti2NbHgH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22880007 _cell_length_b 4.22880007 _cell_length_c 3.92167500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbHgH _chemical_formula_sum 'Ti2 Nb1 Hg1 H1' _cell_volume 70.13033369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TiRuTaOs,agm001291316,0.7808288682019244,220.6853215175076,198.613218903366,9.218949971656537,"# generated using pymatgen data_TaTiOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39017060 _cell_length_b 4.39017060 _cell_length_c 4.39017060 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiOsRu _chemical_formula_sum 'Ta1 Ti1 Os1 Ru1' _cell_volume 59.83140386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " Ru2Sc4Tc6,subst94312,0.8764743900130665,217.15836739742895,188.76448750048047,11.09033983383152,"# generated using pymatgen data_Sc2Tc3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08143282 _cell_length_b 5.08143282 _cell_length_c 8.73041463 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Tc3Ru _chemical_formula_sum 'Sc4 Tc6 Ru2' _cell_volume 195.22609958 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.43665935 1 Sc Sc1 1 0.66666600 0.33333300 0.56334065 1 Sc Sc2 1 0.66666700 0.33333300 0.93665935 1 Sc Sc3 1 0.33333400 0.66666800 0.06334065 1 Tc Tc4 1 0.17148066 0.34296232 0.75000000 1 Tc Tc5 1 0.17147966 0.82852034 0.75000000 1 Tc Tc6 1 0.34296032 0.17148066 0.25000000 1 Tc Tc7 1 0.82852034 0.65703968 0.25000000 1 Tc Tc8 1 0.65704168 0.82852134 0.75000000 1 Tc Tc9 1 0.82852034 0.17147966 0.25000000 1 Ru Ru10 1 0.99999900 0.99999800 0.00000000 1 Ru Ru11 1 0.99999900 0.99999800 0.50000000 1 " Ti2TcTl,agm001116281,0.2782942756529918,273.0769029249728,220.05867958268692,0.0480949552260787,"# generated using pymatgen data_Ti2TlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17278938 _cell_length_b 3.17278938 _cell_length_c 6.66566878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TlTc _chemical_formula_sum 'Ti2 Tl1 Tc1' _cell_volume 67.10057083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78876203 1 Ti Ti1 1 0.00000000 0.00000000 0.21123802 1 Tl Tl2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " CTi2Sn,agm003263124,0.2555886664083273,455.569155083159,342.3227917346054,0.0251521708651082,"# generated using pymatgen data_Ti2SnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13907814 _cell_length_b 3.13907704 _cell_length_c 13.64467804 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnC _chemical_formula_sum 'Ti4 Sn2 C2' _cell_volume 116.43886822 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.08121915 1 Ti Ti1 1 0.33333351 0.66666701 0.41878087 1 Ti Ti2 1 0.66666672 0.33333345 0.58121915 1 Ti Ti3 1 0.66666672 0.33333345 0.91878090 1 Sn Sn4 1 0.33333351 0.66666701 0.75000003 1 Sn Sn5 1 0.66666672 0.33333345 0.25000001 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000002 1 " Si2Ni,agm003160947,0.2796280757304167,323.7484422518575,248.73931413841223,0.0574571826702843,"# generated using pymatgen data_Si2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80878622 _cell_length_b 3.80878622 _cell_length_c 3.80878622 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2Ni _chemical_formula_sum 'Si2 Ni1' _cell_volume 39.07012427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 -0.25000000 0.75000000 -0.25000000 1 Si Si1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 " Be2P2La,agm002201278,0.2805539363095296,349.6082448992598,240.11823189923683,0.0576212770518588,"# generated using pymatgen data_La(BeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74040655 _cell_length_b 3.74040524 _cell_length_c 6.78106158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(BeP)2 _chemical_formula_sum 'La1 Be2 P2' _cell_volume 82.16100328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.33333351 0.66666701 0.62755779 1 Be Be2 1 0.66666672 0.33333345 0.37244237 1 P P3 1 0.33333351 0.66666701 0.29695194 1 P P4 1 0.66666672 0.33333345 0.70304829 1 " BCr2,agm003201681,0.5291767544845469,417.3947955997868,357.91973012330595,5.525609815969526,"# generated using pymatgen data_Cr2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17285918 _cell_length_b 4.17285918 _cell_length_c 4.17285918 _cell_angle_alpha 119.01560877 _cell_angle_beta 75.07964669 _cell_angle_gamma 75.07964669 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2B _chemical_formula_sum 'Cr4 B2' _cell_volume 54.75327135 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16883820 0.66558126 0.16558126 1 Cr Cr1 1 -0.50000000 0.83441946 0.66558126 1 Cr Cr2 1 -0.16883820 0.33441910 -0.16558090 1 Cr Cr3 1 0.50000000 0.16558090 -0.66558090 1 B B4 1 0.00000000 0.75000048 0.75000048 1 B B5 1 0.00000000 0.25000012 0.25000012 1 " Ti2SnTa,agm001228424,0.3923237486734924,251.209337669559,213.84570515714336,0.8145727162207578,"# generated using pymatgen data_TaTi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41214092 _cell_length_b 4.41214092 _cell_length_c 3.56765715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Sn _chemical_formula_sum 'Ta1 Ti2 Sn1' _cell_volume 69.45153704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999975 1 Ti Ti1 1 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 0.49999975 1 " LiPRh2,agm002158648,0.4057033912785277,251.58330835902947,197.67757121952084,0.9138997532596176,"# generated using pymatgen data_LiPRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02158062 _cell_length_b 4.02158062 _cell_length_c 4.02158062 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPRh2 _chemical_formula_sum 'Li1 P1 Rh2' _cell_volume 45.99126335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 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 " NiGa2Rh,agm001134857,0.4780979178201667,172.69493216939443,137.8721938648171,1.424401926465643,"# generated using pymatgen data_Ga2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97891737 _cell_length_b 2.97891737 _cell_length_c 5.72030480 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2NiRh _chemical_formula_sum 'Ga2 Ni1 Rh1' _cell_volume 50.76169126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73627581 1 Ga Ga1 1 0.00000000 0.00000000 0.26372419 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " HAlHfNb2,subst904732,0.6688204652718269,253.37619315203625,176.4079977412828,5.684589686039967,"# generated using pymatgen data_HfNb2AlH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03777294 _cell_length_b 4.03777294 _cell_length_c 4.52973696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2AlH _chemical_formula_sum 'Hf1 Nb2 Al1 H1' _cell_volume 73.85106610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 0.50000000 1 Al Al4 1 0.50000000 0.50000000 0.50000000 1 " ScNbTcRu,agm001312468,0.3452811176848102,259.9536538571007,241.71675543349943,0.3935633074856655,"# generated using pymatgen data_ScNbTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45899254 _cell_length_b 4.45899254 _cell_length_c 4.45899254 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbTcRu _chemical_formula_sum 'Sc1 Nb1 Tc1 Ru1' _cell_volume 62.68956245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " HCu2RhCd,agm001622185,0.1598319508771757,526.0949056631912,310.98577017408644,8.35417574676385e-09,"# generated using pymatgen data_CdCu2HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91130380 _cell_length_b 3.91130380 _cell_length_c 3.74467443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCu2HRh _chemical_formula_sum 'Cd1 Cu2 H1 Rh1' _cell_volume 57.28714306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.49999990 1 Cu Cu1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.49999990 1 " Ti2TaAu,agm001115888,0.5297165723953375,223.0457996719787,171.17986318299,2.657302762114909,"# generated using pymatgen data_TaTi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22746079 _cell_length_b 3.22746079 _cell_length_c 6.35570298 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Au _chemical_formula_sum 'Ta1 Ti2 Au1' _cell_volume 66.20420011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.75634828 1 Ti Ti2 1 0.00000000 0.00000000 0.24365177 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " AsRh5Hf,agm002368838,0.3226531162753933,233.975128639758,211.4789389908292,0.2007981548066704,"# generated using pymatgen data_HfAsRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94297770 _cell_length_b 3.94297770 _cell_length_c 6.75591770 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAsRh5 _chemical_formula_sum 'Hf1 As1 Rh5' _cell_volume 105.03474654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 As As1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.28584421 1 Rh Rh3 1 0.00000000 0.50000000 0.71415573 1 Rh Rh4 1 0.50000000 0.00000000 0.28584421 1 Rh Rh5 1 0.50000000 0.00000000 0.71415573 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 " C2MoW,agm003191695,0.1575511552458266,652.7613669445931,502.6109725321296,4.808538049481031e-09,"# generated using pymatgen data_MoWC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81481264 _cell_length_b 2.90026190 _cell_length_c 5.01757523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoWC2 _chemical_formula_sum 'Mo1 W1 C2' _cell_volume 40.96194804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 0.16603235 1 W W1 1 0.50000000 0.00000000 0.66696450 1 C C2 1 0.00000000 0.00000000 0.99908132 1 C C3 1 0.00000000 0.50000019 0.50104916 1 " Cr6Nb4Re2,subst484215,1.1069729532474688,242.06447696981087,209.0631338370132,18.114905730084857,"# generated using pymatgen data_Nb2Cr3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90202641 _cell_length_b 4.90202641 _cell_length_c 8.19573461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Cr3Re _chemical_formula_sum 'Nb4 Cr6 Re2' _cell_volume 170.55710354 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44160551 1 Nb Nb1 1 0.66666700 0.33333300 0.55839449 1 Nb Nb2 1 0.66666700 0.33333300 0.94160551 1 Nb Nb3 1 0.33333300 0.66666700 0.05839449 1 Cr Cr4 1 0.82585632 0.17414368 0.25000000 1 Cr Cr5 1 0.82585632 0.65171364 0.25000000 1 Cr Cr6 1 0.34828636 0.17414368 0.25000000 1 Cr Cr7 1 0.17414368 0.82585632 0.75000000 1 Cr Cr8 1 0.17414368 0.34828636 0.75000000 1 Cr Cr9 1 0.65171364 0.82585632 0.75000000 1 Re Re10 1 0.00000000 1.00000000 0.50000000 1 Re Re11 1 0.00000000 0.00000000 0.00000000 1 " MgZn2Y,agm002696434,0.2967967416244159,199.15965101063637,166.2752226605041,0.0728903140082447,"# generated using pymatgen data_YMgZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75892709 _cell_length_b 4.75892709 _cell_length_c 4.75892709 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgZn2 _chemical_formula_sum 'Y1 Mg1 Zn2' _cell_volume 76.21003419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.75000000 0.75000000 0.75000000 1 Zn Zn3 1 0.25000000 0.25000000 0.25000000 1 " Ru2InHf,agm002236052,0.3958534362770283,197.2036418828304,178.23208428742154,0.7150915622051501,"# generated using pymatgen data_HfInRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51764975 _cell_length_b 4.51764975 _cell_length_c 4.51764975 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInRu2 _chemical_formula_sum 'Hf1 In1 Ru2' _cell_volume 65.19625848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Ti2NbRu,agm001115147,0.7647332453498853,218.47056715702956,169.93619957958236,7.575273308297787,"# generated using pymatgen data_Ti2NbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06023338 _cell_length_b 3.06023338 _cell_length_c 6.61334796 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbRu _chemical_formula_sum 'Ti2 Nb1 Ru1' _cell_volume 61.93419117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77214233 1 Ti Ti1 1 0.00000000 0.00000000 0.22785753 1 Nb Nb2 1 0.50000000 0.50000000 0.49999991 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " LiMgAl6,agm003772168,0.4332188039381336,316.05009919412714,275.3156942561455,1.79939605529471,"# generated using pymatgen data_LiMgAl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73109394 _cell_length_b 5.73109194 _cell_length_c 4.73055956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAl6 _chemical_formula_sum 'Li1 Mg1 Al6' _cell_volume 134.56062609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.33333351 0.66666701 0.50000024 1 Al Al2 1 0.99087865 0.49543951 0.00000000 1 Al Al3 1 0.50456078 0.00912156 0.00000000 1 Al Al4 1 0.50456085 0.49543951 0.00000000 1 Al Al5 1 0.33787071 0.16893542 0.50000024 1 Al Al6 1 0.83106487 0.66212973 0.50000024 1 Al Al7 1 0.83106471 0.16893542 0.50000024 1 " ZnZr6In,agm003767257,0.382565793485551,197.33625249396627,179.80623508246998,0.5876400600112384,"# generated using pymatgen data_Zr6ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50094684 _cell_length_b 5.50094684 _cell_length_c 5.50094684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6ZnIn _chemical_formula_sum 'Zr6 Zn1 In1' _cell_volume 166.46094034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24646180 1 Zr Zr1 1 0.75353820 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.24646180 0.00000000 1 Zr Zr3 1 0.24646180 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.75353820 1 Zr Zr5 1 0.50000000 0.75353820 0.00000000 1 Zn Zn6 1 0.00000000 0.00000000 0.00000000 1 In In7 1 0.50000000 0.50000000 0.50000000 1 " Ti2VAu,agm001115913,0.6142388860514492,254.7490807632599,209.43350601565308,5.296900425741251,"# generated using pymatgen data_Ti2VAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13866168 _cell_length_b 3.13866168 _cell_length_c 6.25455237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VAu _chemical_formula_sum 'Ti2 V1 Au1' _cell_volume 61.61482837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76940095 1 Ti Ti1 1 0.00000000 0.00000000 0.23059905 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " LiCYRu2,agm001661382,0.2802648378091623,365.018939092054,235.82769513714507,0.0559369112570729,"# generated using pymatgen data_LiYRu2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07264093 _cell_length_b 4.07264093 _cell_length_c 4.16517541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYRu2C _chemical_formula_sum 'Li1 Y1 Ru2 C1' _cell_volume 69.08528263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Y Y1 1 0.50000000 0.50000000 0.50000020 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " ScPt3,agm003187357,0.2624224439989784,177.37364518764886,159.74251191534574,0.0168365251143297,"# generated using pymatgen data_ScPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95030310 _cell_length_b 3.95030310 _cell_length_c 3.95030310 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPt3 _chemical_formula_sum 'Sc1 Pt3' _cell_volume 61.64406334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.00000000 0.50000000 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " AlGaRuRh,agm001310506,0.1209912509235851,287.4525945432504,248.27598533647128,6.077108950595395e-36,"# generated using pymatgen data_AlGaRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21285640 _cell_length_b 4.21285640 _cell_length_c 4.21285640 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaRuRh _chemical_formula_sum 'Al1 Ga1 Ru1 Rh1' _cell_volume 52.87068899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " TiVMoRh,agm001294519,0.2218558137766565,300.97626681433945,280.89519303546166,0.0018482366443981,"# generated using pymatgen data_TiVMoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30454365 _cell_length_b 4.30454365 _cell_length_c 4.30454365 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVMoRh _chemical_formula_sum 'Ti1 V1 Mo1 Rh1' _cell_volume 56.39834371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Ir4Re4Ru4,subst2113588,0.7127106077722722,217.5894076363584,205.2172741103123,7.7078216333185265,"# generated using pymatgen data_ReIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82739603 _cell_length_b 5.40156487 _cell_length_c 8.10987348 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReIrRu _chemical_formula_sum 'Re4 Ir4 Ru4' _cell_volume 167.66293997 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.87806658 0.91847541 1 Re Re1 1 0.25000000 0.62193342 0.41847541 1 Re Re2 1 0.25000000 0.12193342 0.08152459 1 Re Re3 1 0.75000000 0.37806658 0.58152459 1 Ir Ir4 1 0.75000000 0.37395281 0.91466066 1 Ir Ir5 1 0.25000000 0.12604719 0.41466066 1 Ir Ir6 1 0.25000000 0.62604719 0.08533934 1 Ir Ir7 1 0.75000000 0.87395281 0.58533934 1 Ru Ru8 1 0.75000000 0.37711644 0.25442999 1 Ru Ru9 1 0.25000000 0.12288356 0.75442999 1 Ru Ru10 1 0.25000000 0.62288356 0.74557001 1 Ru Ru11 1 0.75000000 0.87711644 0.24557002 1 " HZr2NbCd,agm001612252,0.7135454227654807,229.64550890111607,163.62151649127622,6.215618930898738,"# generated using pymatgen data_Zr2NbCdH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50403836 _cell_length_b 4.50403836 _cell_length_c 4.04021249 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbCdH _chemical_formula_sum 'Zr2 Nb1 Cd1 H1' _cell_volume 81.96121141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999978 1 Cd Cd3 1 0.50000000 0.50000000 0.49999978 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ti2NiMo,agm001228317,0.4591340285563159,257.4686827786671,223.6323972990758,1.929666236425284,"# generated using pymatgen data_Ti2NiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26678282 _cell_length_b 4.26678282 _cell_length_c 3.10693044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NiMo _chemical_formula_sum 'Ti2 Ni1 Mo1' _cell_volume 56.56302221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.50000014 1 Mo Mo3 1 0.50000000 0.50000000 0.50000014 1 " Sc2CuRu,agm001222845,0.2257688348838268,247.3466670539125,205.57774586295747,0.0019199390536861,"# generated using pymatgen data_Sc2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46895074 _cell_length_b 4.46895074 _cell_length_c 3.24238464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuRu _chemical_formula_sum 'Sc2 Cu1 Ru1' _cell_volume 64.75535200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " LiCu2Ge,agm002342596,0.2567809596859055,248.82983484236595,194.9624374054279,0.0152917967995007,"# generated using pymatgen data_LiCu2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07979741 _cell_length_b 4.07979741 _cell_length_c 4.07979741 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu2Ge _chemical_formula_sum 'Li1 Cu2 Ge1' _cell_volume 48.01763831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 " Nb,agm003157148,1.111446284742622,206.33410996850637,179.1481346894007,15.607676103289432,"# generated using pymatgen data_Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83477674 _cell_length_b 2.83477674 _cell_length_c 2.83477674 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb _chemical_formula_sum Nb1 _cell_volume 17.53616775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " TiNbOs2,agm001228994,0.724325842927828,225.76379198897564,193.9168956802973,7.601403310864621,"# generated using pymatgen data_TiNbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40553679 _cell_length_b 4.40553679 _cell_length_c 3.10378878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbOs2 _chemical_formula_sum 'Ti1 Nb1 Os2' _cell_volume 60.24067404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.50000000 0.00000000 1 " Tc3Pt,agm003264395,0.2989014971286405,299.5733616510648,277.85313471363224,0.1306358815694816,"# generated using pymatgen data_Tc3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48081112 _cell_length_b 5.48080920 _cell_length_c 4.34555427 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Pt _chemical_formula_sum 'Tc6 Pt2' _cell_volume 113.04862323 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84109871 0.15890142 0.24999981 1 Tc Tc1 1 0.15890152 0.84109904 0.74999956 1 Tc Tc2 1 0.84109881 0.68219763 0.24999981 1 Tc Tc3 1 0.15890142 0.31780283 0.74999956 1 Tc Tc4 1 0.31780271 0.15890142 0.24999981 1 Tc Tc5 1 0.68219752 0.84109904 0.74999956 1 Pt Pt6 1 0.33333351 0.66666701 0.24999981 1 Pt Pt7 1 0.66666672 0.33333345 0.74999956 1 " Al3CaPd,agm002327373,0.3612782395493686,276.982934822584,205.3432237523221,0.4630128154564024,"# generated using pymatgen data_CaAl3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35358755 _cell_length_b 6.35358755 _cell_length_c 6.35358755 _cell_angle_alpha 54.85944403 _cell_angle_beta 38.02034303 _cell_angle_gamma 38.02034303 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl3Pd _chemical_formula_sum 'Ca1 Al3 Pd1' _cell_volume 96.61718701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01416130 0.01416130 1 Al Al1 1 0.50000000 0.25514218 -0.24485782 1 Al Al2 1 0.00000000 0.40888895 0.40888895 1 Al Al3 1 -0.50000000 0.75514218 0.25514218 1 Pd Pd4 1 0.00000000 0.62916255 0.62916255 1 " GaNbPt,agm001260560,0.4718781374635437,202.1923038098433,174.91456479922812,1.7056502399840352,"# generated using pymatgen data_NbGaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35716099 _cell_length_b 4.35715947 _cell_length_c 2.82422026 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaPt _chemical_formula_sum 'Nb1 Ga1 Pt1' _cell_volume 46.43401177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000031 1 Ga Ga1 1 0.66666672 0.33333345 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 " Cr6Tc6,subst533909,1.2178074859574708,239.05129204975535,216.85881202622423,21.35487765380784,"# generated using pymatgen data_CrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16900095 _cell_length_b 4.16900095 _cell_length_c 10.24697234 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc _chemical_formula_sum 'Cr6 Tc6' _cell_volume 154.23757352 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.38459945 1 Cr Cr1 1 0.00000000 0.00000000 0.61540055 1 Cr Cr2 1 0.33333300 0.66666700 0.05126661 1 Cr Cr3 1 0.33333300 0.66666700 0.28206726 1 Cr Cr4 1 0.66666700 0.33333300 0.71793274 1 Cr Cr5 1 0.66666700 0.33333300 0.94873339 1 Tc Tc6 1 0.00000000 0.00000000 0.12028477 1 Tc Tc7 1 0.00000000 0.00000000 0.87971523 1 Tc Tc8 1 0.33333300 0.66666700 0.78695171 1 Tc Tc9 1 0.33333300 0.66666700 0.54638193 1 Tc Tc10 1 0.66666700 0.33333300 0.45361807 1 Tc Tc11 1 0.66666700 0.33333300 0.21304829 1 " V6GaW,agm003766886,0.5733921571486617,291.04110668128,256.44575569330857,5.225256399051988,"# generated using pymatgen data_V6GaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76181381 _cell_length_b 4.76181381 _cell_length_c 4.76181381 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6GaW _chemical_formula_sum 'V6 Ga1 W1' _cell_volume 107.97351270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25342130 0.50000000 1 V V1 1 0.74657870 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.74657870 1 V V3 1 0.25342130 0.50000000 0.00000000 1 V V4 1 0.00000000 0.74657870 0.50000000 1 V V5 1 0.50000000 0.00000000 0.25342130 1 Ga Ga6 1 0.00000000 0.00000000 0.00000000 1 W W7 1 0.50000000 0.50000000 0.50000000 1 " AlCuPt2,agm003186195,0.1510319812239279,207.40495124189812,148.7242175788043,4.149577448710666e-11,"# generated using pymatgen data_AlCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92489995 _cell_length_b 3.92489995 _cell_length_c 3.53675482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuPt2 _chemical_formula_sum 'Al1 Cu1 Pt2' _cell_volume 54.48314059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000011 1 Cu Cu1 1 0.00000000 0.00000000 0.50000011 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " Mn4MoTa,agm003195946,0.9407152597034611,265.5485710678857,234.4923848244574,15.648267778394478,"# generated using pymatgen data_TaMn4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71227224 _cell_length_b 4.71227224 _cell_length_c 4.71227224 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn4Mo _chemical_formula_sum 'Ta1 Mn4 Mo1' _cell_volume 73.99052682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62616560 1.37383440 -0.12150320 1 Mn Mn2 1 -0.62616560 1.87849680 -0.62616560 1 Mn Mn3 1 -0.12150320 1.37383440 -0.62616560 1 Mn Mn4 1 -0.62616560 1.37383440 -0.62616560 1 Mo Mo5 1 -0.25000000 0.75000000 -0.25000000 1 " Al3CaPt,agm002251207,0.3791853385463728,274.47004303573755,189.90233916838244,0.5884936529575934,"# generated using pymatgen data_CaAl3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32904220 _cell_length_b 6.32904220 _cell_length_c 6.32904220 _cell_angle_alpha 55.25858281 _cell_angle_beta 38.28516312 _cell_angle_gamma 38.28516312 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl3Pt _chemical_formula_sum 'Ca1 Al3 Pt1' _cell_volume 96.61117243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01742854 0.01742854 1 Al Al1 1 0.50000000 0.25742253 -0.24257747 1 Al Al2 1 -0.50000000 0.75742253 0.25742253 1 Al Al3 1 0.00000000 0.41260645 0.41260645 1 Pt Pt4 1 0.00000000 0.63267129 0.63267129 1 " Ni2ZnY,agm002295204,0.2552001426644952,187.7780835088901,152.22635681533853,0.0109436468912866,"# generated using pymatgen data_YZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04272006 _cell_length_b 5.04271868 _cell_length_c 5.04272006 _cell_angle_alpha 47.68564653 _cell_angle_beta 47.68564864 _cell_angle_gamma 47.68564653 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZnNi2 _chemical_formula_sum 'Y1 Zn1 Ni2' _cell_volume 64.19187787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 0.50000086 0.49999979 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.70139448 0.70139599 0.70139448 1 Ni Ni3 1 0.29860510 0.29860574 0.29860510 1 " Cu2ZnPt,agm002146039,0.1322667833443177,193.5139045496204,167.23063351828725,7.859310856280543e-20,"# generated using pymatgen data_ZnCu2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68978492 _cell_length_b 3.68978492 _cell_length_c 3.74974762 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu2Pt _chemical_formula_sum 'Zn1 Cu2 Pt1' _cell_volume 51.05098693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.50000000 0.50000020 1 Cu Cu2 1 0.50000000 0.00000000 0.50000020 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " Co2GaTa,agm002262938,0.2867168522396194,250.84088366498733,220.8795757933209,0.0674278675383009,"# generated using pymatgen data_TaGaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32519388 _cell_length_b 4.32519388 _cell_length_c 4.32519388 _cell_angle_alpha 78.44206926 _cell_angle_beta 53.11725926 _cell_angle_gamma 53.11725926 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaCo2 _chemical_formula_sum 'Ta1 Ga1 Co2' _cell_volume 50.12478342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000029 0.50000029 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.50000000 0.25000012 -0.24999988 1 Co Co3 1 -0.50000000 0.75000012 0.25000012 1 " Ti2ZnRh,agm001115816,0.9951342339236608,163.9480137101337,118.16617705168387,8.761984553330656,"# generated using pymatgen data_Ti2ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12226406 _cell_length_b 3.12226406 _cell_length_c 6.03058435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnRh _chemical_formula_sum 'Ti2 Zn1 Rh1' _cell_volume 58.78934991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75482252 1 Ti Ti1 1 0.00000000 0.00000000 0.24517727 1 Zn Zn2 1 0.50000000 0.50000000 0.49999990 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " S2Cu,agm002181521,0.382280275712548,241.94727730077832,184.43784454225667,0.6009895286613057,"# generated using pymatgen data_CuS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85039698 _cell_length_b 4.85039626 _cell_length_c 4.85039698 _cell_angle_alpha 43.86525980 _cell_angle_beta 43.86523976 _cell_angle_gamma 43.86525980 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuS2 _chemical_formula_sum 'Cu1 S2' _cell_volume 49.75630585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 S S1 1 0.42256529 0.42256627 0.42256529 1 S S2 1 0.57743394 0.57743528 0.57743394 1 " SiTiTc2,agm001115106,0.8440473007108703,230.93962882990272,196.29318796891965,10.733959282962326,"# generated using pymatgen data_TiSiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04829038 _cell_length_b 3.04829038 _cell_length_c 5.89186978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSiTc2 _chemical_formula_sum 'Ti1 Si1 Tc2' _cell_volume 54.74769149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Si Si1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.76562909 1 Tc Tc3 1 0.00000000 0.00000000 0.23437106 1 " Be2VGa,agm001198724,0.1415329909119643,498.5219156837733,426.60810132143433,6.49755613247276e-14,"# generated using pymatgen data_Be2VGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54837290 _cell_length_b 3.54837290 _cell_length_c 3.43981043 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2VGa _chemical_formula_sum 'Be2 V1 Ga1' _cell_volume 43.31048194 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.50000000 0.50000000 0.49999990 1 Ga Ga3 1 0.00000000 0.00000000 0.49999990 1 " Mo2TaW,agm003189847,0.223522603478251,272.9970476213193,248.13331863379997,0.0019006211177212,"# generated using pymatgen data_TaMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47955227 _cell_length_b 4.47955227 _cell_length_c 3.16639392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo2W _chemical_formula_sum 'Ta1 Mo2 W1' _cell_volume 63.53809084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 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 0.50000014 1 " Tc3Os,agm003188112,0.6971411808792118,252.0850014377916,238.4111996003331,8.479006924580947,"# generated using pymatgen data_Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72602040 _cell_length_b 2.72601945 _cell_length_c 8.68538452 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Os _chemical_formula_sum 'Tc3 Os1' _cell_volume 55.89560792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 Tc Tc1 1 0.33333351 0.66666701 0.24898117 1 Tc Tc2 1 0.33333351 0.66666701 0.75101886 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " RuRe3,agm001280574,0.7978573593548677,207.75061373022865,196.7469036010696,9.537690701242212,"# generated using pymatgen data_Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71900692 _cell_length_b 4.71900692 _cell_length_c 4.71900692 _cell_angle_alpha 70.44826315 _cell_angle_beta 48.13875459 _cell_angle_gamma 48.13875459 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Ru _chemical_formula_sum 'Re3 Ru1' _cell_volume 57.11718913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.75000000 1 Re Re1 1 0.50000000 0.75000000 0.25000000 1 Re Re2 1 1.00000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Mn4NbRu,agm001179877,0.6518070879590578,295.93539488775724,265.7130292692745,7.941253695206593,"# generated using pymatgen data_Mn4NbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67137908 _cell_length_b 4.67137908 _cell_length_c 4.67137908 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4NbRu _chemical_formula_sum 'Mn4 Nb1 Ru1' _cell_volume 72.08092244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87450470 1.62483490 -0.37516510 1 Mn Mn1 1 -0.37516510 1.12549530 -0.37516510 1 Mn Mn2 1 -0.37516510 1.62483490 -0.87450470 1 Mn Mn3 1 -0.37516510 1.62483490 -0.37516510 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " Sc3Ru2Au,agm002313808,0.1795712483065224,242.00152507178356,184.58074008763927,2.536742601687872e-06,"# generated using pymatgen data_Sc3Ru2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23187519 _cell_length_b 3.23187519 _cell_length_c 9.64900253 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Ru2Au _chemical_formula_sum 'Sc3 Ru2 Au1' _cell_volume 100.78399753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68454713 1 Sc Sc2 1 0.00000000 0.00000000 0.31545291 1 Ru Ru3 1 0.50000000 0.50000000 0.83405231 1 Ru Ru4 1 0.50000000 0.50000000 0.16594772 1 Au Au5 1 0.50000000 0.50000000 0.50000000 1 " HCr2OsRh,subst515133,0.7698628875594843,312.32598259383366,238.6025093029952,10.80109081080134,"# generated using pymatgen data_Cr2HOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74791730 _cell_length_b 3.74791730 _cell_length_c 3.72407042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HOsRh _chemical_formula_sum 'Cr2 Os1 H1 Rh1' _cell_volume 52.31158541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Os Os1 1 0.00000000 0.00000000 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 " H2Rh2W,agm002924414,0.3702755261117739,604.8624915626962,291.4490856062413,0.7757348971740438,"# generated using pymatgen data_H2Rh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55611012 _cell_length_b 6.55611012 _cell_length_c 6.55611012 _cell_angle_alpha 34.89682758 _cell_angle_beta 24.48196250 _cell_angle_gamma 24.48196250 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2Rh2W _chemical_formula_sum 'H2 Rh2 W1' _cell_volume 48.34045395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.50000000 0.75000016 0.25000016 1 H H1 1 0.50000000 0.25000016 0.75000016 1 Rh Rh2 1 0.00000000 0.65005303 0.65005303 1 Rh Rh3 1 0.00000000 0.34994715 0.34994715 1 W W4 1 0.00000000 0.00000000 0.00000000 1 " AlMnFeMo,agm003162740,0.1799474584762608,330.6155263466931,313.5391738668844,4.695074567935708e-06,"# generated using pymatgen data_MnAlFeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09526135 _cell_length_b 4.09526135 _cell_length_c 4.09526135 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlFeMo _chemical_formula_sum 'Mn1 Al1 Fe1 Mo1' _cell_volume 48.56572413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.50000000 1.50000000 -0.50000000 1 Al Al1 1 -0.75000000 2.25000000 -0.75000000 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.25000000 0.75000000 -0.25000000 1 " Al2FePd,agm001148750,0.1154448765459224,350.5208067455875,282.3447858379829,3.7991462121710324e-59,"# generated using pymatgen data_Al2FePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93335786 _cell_length_b 2.93335786 _cell_length_c 5.86853146 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2FePd _chemical_formula_sum 'Al2 Fe1 Pd1' _cell_volume 50.49629721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77583603 1 Al Al1 1 0.00000000 0.00000000 0.22416382 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999995 1 " NiAsLu,agm002295452,0.3910659051193054,182.6265730710447,144.8923369238983,0.5418449038364948,"# generated using pymatgen data_LuNiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94947123 _cell_length_b 3.94946985 _cell_length_c 3.75974653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuNiAs _chemical_formula_sum 'Lu1 Ni1 As1' _cell_volume 50.78867770 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.33333351 0.66666701 0.50000011 1 As As2 1 0.66666672 0.33333345 0.50000011 1 " Be2NiPd,agm001135174,0.2259096633250313,438.5978571122821,326.8193412489163,0.0030904743022711,"# generated using pymatgen data_Be2NiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71600573 _cell_length_b 2.71600573 _cell_length_c 5.32272481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiPd _chemical_formula_sum 'Be2 Ni1 Pd1' _cell_volume 39.26407549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77560066 1 Be Be1 1 0.00000000 0.00000000 0.22439960 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000010 1 " Tc2SnTa,agm002244297,0.189282533299811,240.52756720134465,216.41381513688503,2.1442587764659533e-05,"# generated using pymatgen data_TaTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49780485 _cell_length_b 4.49780485 _cell_length_c 4.49780485 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2Sn _chemical_formula_sum 'Ta1 Tc2 Sn1' _cell_volume 64.34085515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Tc Tc1 1 0.25000000 0.25000000 0.25000000 1 Tc Tc2 1 0.75000000 0.75000000 0.75000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " HLi2RhPb,agm001616763,0.4529092282725195,474.7151459625469,163.84318560741892,1.330997584110121,"# generated using pymatgen data_Li2HRhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12111938 _cell_length_b 4.12111938 _cell_length_c 3.70123501 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HRhPb _chemical_formula_sum 'Li2 H1 Rh1 Pb1' _cell_volume 62.86038743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000022 1 Pb Pb4 1 0.50000000 0.50000000 0.50000022 1 " NbMo2W,agm001146195,0.2456745085756139,281.6890725821031,258.941011123003,0.0105633547648786,"# generated using pymatgen data_NbMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16433577 _cell_length_b 3.16433577 _cell_length_c 6.35623923 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2W _chemical_formula_sum 'Nb1 Mo2 W1' _cell_volume 63.64515605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 0.74560843 1 Mo Mo2 1 0.00000000 0.00000000 0.25439142 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " TaV3,subst1279687,1.2844393721729674,229.01365161857163,198.2006354727364,21.01465188913536,"# generated using pymatgen data_TaV3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06748623 _cell_length_b 4.30850521 _cell_length_c 4.30819731 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV3 _chemical_formula_sum 'Ta1 V3' _cell_volume 56.93834361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91669279 1 V V1 1 0.50000000 0.00000000 0.41670210 1 V V2 1 0.50000000 0.50000000 0.91665900 1 Ta Ta3 1 0.00000000 0.50000000 0.41661311 1 " Be2VNi3,agm003437826,0.2221051305211706,357.29659454204244,310.44280420017947,0.0020907659637047,"# generated using pymatgen data_Be2VNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52636767 _cell_length_b 2.52636767 _cell_length_c 8.97906690 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2VNi3 _chemical_formula_sum 'Be2 V1 Ni3' _cell_volume 57.30919599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85042296 1 Be Be1 1 0.50000000 0.50000000 0.14957707 1 V V2 1 0.50000000 0.50000000 0.50000003 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.70245981 1 Ni Ni5 1 0.00000000 0.00000000 0.29754022 1 " CrNiTc2,subst533984,0.657443940547694,266.4576844039055,248.5772261325152,7.594817278290573,"# generated using pymatgen data_CrTc2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69610788 _cell_length_b 3.69603345 _cell_length_c 3.62622214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc2Ni _chemical_formula_sum 'Cr1 Tc2 Ni1' _cell_volume 49.53759701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.50000000 0.50000000 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Cr Cr3 1 0.50000000 0.00000000 0.50000000 1 " HScTi2Zr,subst242228,1.2054296894462455,221.84347097640372,174.640231812318,17.181253362970928,"# generated using pymatgen data_ZrScTi2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25511380 _cell_length_b 4.25511380 _cell_length_c 4.34445629 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScTi2H _chemical_formula_sum 'Zr1 Sc1 Ti2 H1' _cell_volume 78.66069695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 H H1 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 " ScNiZnIn,agm001355950,0.353380713735956,175.82506760435234,129.77065117496227,0.2506833414187875,"# generated using pymatgen data_ScZnInNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48202137 _cell_length_b 4.48202137 _cell_length_c 4.48202137 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnInNi _chemical_formula_sum 'Sc1 Zn1 In1 Ni1' _cell_volume 63.66588342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.25000000 0.75000000 -0.25000000 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " AlVMo,agm001272854,0.3526947765962083,304.83501382172705,269.35574229713825,0.5124907515072004,"# generated using pymatgen data_AlVMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32346722 _cell_length_b 4.32346571 _cell_length_c 2.65788606 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVMo _chemical_formula_sum 'Al1 V1 Mo1' _cell_volume 43.02601565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.67339116 1 V V1 1 0.00000000 0.00000000 0.04025893 1 Mo Mo2 1 0.33333351 0.66666701 0.28634975 1 " BeRuRe,agm003161563,0.3282068762173549,339.027920467261,256.66289490647125,0.2813876352079218,"# generated using pymatgen data_BeReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96281832 _cell_length_b 4.96281832 _cell_length_c 4.96281832 _cell_angle_alpha 46.87468196 _cell_angle_beta 32.66950739 _cell_angle_gamma 32.66950739 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeReRu _chemical_formula_sum 'Be1 Re1 Ru1' _cell_volume 35.48383900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00647875 0.00647875 1 Re Re1 1 0.00000000 0.33993348 0.33993348 1 Ru Ru2 1 0.00000000 0.65358792 0.65358792 1 " BeAlTiNi,agm001292556,0.5535066601064688,239.0254269334964,155.73190001789993,2.830936201033712,"# generated using pymatgen data_TiBeAlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08655519 _cell_length_b 4.08655519 _cell_length_c 4.08655519 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeAlNi _chemical_formula_sum 'Ti1 Be1 Al1 Ni1' _cell_volume 48.25664304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.50000000 1.50000000 -0.50000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " CGaNb2,agm005117056,0.3479755523453332,410.9717208596356,258.8490493959817,0.4474401558758645,"# generated using pymatgen data_Nb2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03475001 _cell_length_b 7.03474951 _cell_length_c 7.03475001 _cell_angle_alpha 25.50555921 _cell_angle_beta 25.50558656 _cell_angle_gamma 25.50555921 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2GaC _chemical_formula_sum 'Nb2 Ga1 C1' _cell_volume 56.82379153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94025041 0.94025041 0.94025041 1 Nb Nb1 1 0.72612338 0.72612338 0.72612338 1 Ga Ga2 1 0.50062642 0.50062642 0.50062642 1 C C3 1 0.33302657 0.33302657 0.33302657 1 " SiV6Os,agm003260953,0.5100601522877558,330.9458378553458,301.5864198213292,4.047348347035599,"# generated using pymatgen data_V6SiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69226246 _cell_length_b 4.69226246 _cell_length_c 4.69226246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6SiOs _chemical_formula_sum 'V6 Si1 Os1' _cell_volume 103.31107703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75024090 1 V V1 1 0.50000000 0.24975910 0.00000000 1 V V2 1 0.75024090 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.24975910 1 V V4 1 0.50000000 0.75024090 0.00000000 1 V V5 1 0.24975910 0.00000000 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " NbRuTaW,agm001312663,0.243706897630546,252.9163763274204,236.82092943153256,0.0085103864639682,"# generated using pymatgen data_TaNbRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48660401 _cell_length_b 4.48660401 _cell_length_c 4.48660401 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbRuW _chemical_formula_sum 'Ta1 Nb1 Ru1 W1' _cell_volume 63.86136864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " CGeTa2,agm005102908,0.3880119590494838,393.6855253560283,235.9580890107588,0.8429827111258025,"# generated using pymatgen data_Ta2GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57204318 _cell_length_b 6.57204255 _cell_length_c 6.57204318 _cell_angle_alpha 28.05932484 _cell_angle_beta 28.05930736 _cell_angle_gamma 28.05932484 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2GeC _chemical_formula_sum 'Ta2 Ge1 C1' _cell_volume 55.47845631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93789590 0.93789925 0.93789590 1 Ta Ta1 1 0.72915026 0.72915287 0.72915026 1 Ge Ge2 1 0.50057606 0.50057785 0.50057606 1 C C3 1 0.33236202 0.33236321 0.33236202 1 " OScY2Tl,agm001620000,0.4368156920979319,268.114513199886,188.58409603837512,1.286969821064211,"# generated using pymatgen data_Y2ScTlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73637097 _cell_length_b 4.73637097 _cell_length_c 4.40805047 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScTlO _chemical_formula_sum 'Y2 Sc1 Tl1 O1' _cell_volume 98.88672171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Tl Tl3 1 0.50000000 0.50000000 0.50000011 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Co2ZnMo,agm003176417,0.3470104998908629,253.42383527134552,217.0533540210267,0.3670393645715447,"# generated using pymatgen data_ZnCo2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67668098 _cell_length_b 2.67668098 _cell_length_c 6.66902561 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCo2Mo _chemical_formula_sum 'Zn1 Co2 Mo1' _cell_volume 47.78104140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Co Co1 1 0.00000000 0.00000000 0.74281979 1 Co Co2 1 0.00000000 0.00000000 0.25718017 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Hf2YZr,subst1332701,1.1704085536528197,128.7081818755183,95.90566584833364,9.09053426668176,"# generated using pymatgen data_YHf2Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57302829 _cell_length_b 4.53497378 _cell_length_c 4.53497378 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHf2Zr _chemical_formula_sum 'Y1 Hf2 Zr1' _cell_volume 94.04884139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.50000000 1 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1 Zr Zr3 1 0.50000000 0.00000000 0.00000000 1 " AlSiRu2,agm002632909,0.3155532714543282,290.9585442441219,250.94827127905648,0.1964574261591314,"# generated using pymatgen data_AlSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14503054 _cell_length_b 4.14503054 _cell_length_c 4.14503054 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiRu2 _chemical_formula_sum 'Al1 Si1 Ru2' _cell_volume 50.35796909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " Cr2Nb,agm003201711,0.7164895411535084,277.8222544645082,245.0239395590673,9.347897034528737,"# generated using pymatgen data_NbCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85903500 _cell_length_b 4.85903500 _cell_length_c 4.85903500 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr2 _chemical_formula_sum 'Nb2 Cr4' _cell_volume 81.12133384 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.50000000 1.50000000 -0.50000000 1 Cr Cr2 1 -0.12500000 0.87500000 -0.12500000 1 Cr Cr3 1 -0.62500000 0.87500000 -0.12500000 1 Cr Cr4 1 -0.12500000 0.87500000 -0.62500000 1 Cr Cr5 1 -0.12500000 0.37500000 -0.12500000 1 " AlZnRhPt,agm001300184,0.2564093438519889,215.1751533641654,154.412869698832,0.0118710071807846,"# generated using pymatgen data_AlZnPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24513208 _cell_length_b 4.24513208 _cell_length_c 4.24513208 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnPtRh _chemical_formula_sum 'Al1 Zn1 Pt1 Rh1' _cell_volume 54.09518677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Li2Rh3Hf,agm003434509,0.211450530771411,225.93064625153104,168.26864348618648,0.0003849726349651,"# generated using pymatgen data_Li2HfRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26118730 _cell_length_b 4.26118581 _cell_length_c 5.23288714 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HfRh3 _chemical_formula_sum 'Li2 Hf1 Rh3' _cell_volume 82.28734417 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33550265 1 Li Li1 1 0.33333351 0.66666701 0.66449702 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.49999984 1 Rh Rh4 1 0.66666672 0.33333345 0.81792823 1 Rh Rh5 1 0.33333351 0.66666701 0.18207152 1 " Be4SiRh,agm003204397,0.4089727826589342,514.0729845421762,355.75339371500473,1.7211292946129937,"# generated using pymatgen data_Be4SiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28470587 _cell_length_b 4.28470587 _cell_length_c 4.28470587 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4SiRh _chemical_formula_sum 'Be4 Si1 Rh1' _cell_volume 55.62218494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37584470 1.62415530 -0.37584470 1 Be Be1 1 -0.37584470 1.62415530 -0.87246590 1 Be Be2 1 -0.37584470 1.12753410 -0.37584470 1 Be Be3 1 -0.87246590 1.62415530 -0.37584470 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 Rh Rh5 1 -0.75000000 2.25000000 -0.75000000 1 " RuRhPt,agm003161646,0.3447939287567287,263.8210850552396,245.4580858839365,0.3954623592199407,"# generated using pymatgen data_RuPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06848589 _cell_length_b 6.06848589 _cell_length_c 6.06848589 _cell_angle_alpha 36.60094886 _cell_angle_beta 25.65679151 _cell_angle_gamma 25.65679151 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPtRh _chemical_formula_sum 'Ru1 Pt1 Rh1' _cell_volume 41.83992536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67123991 0.67123991 1 Pt Pt1 1 0.00000000 0.00342623 0.00342623 1 Rh Rh2 1 0.00000000 0.32533206 0.32533206 1 " Co2ZnOs,agm003176533,0.371394080625745,240.24175598017737,204.43722124607828,0.553915584978985,"# generated using pymatgen data_ZnCo2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60653060 _cell_length_b 2.60653060 _cell_length_c 6.88059959 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCo2Os _chemical_formula_sum 'Zn1 Co2 Os1' _cell_volume 46.74680589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Co Co1 1 0.00000000 0.00000000 0.75194901 1 Co Co2 1 0.00000000 0.00000000 0.24805092 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " YZr3,agm003165915,1.2023535327924797,141.1099015068689,119.2617815004413,11.627004742148308,"# generated using pymatgen data_YZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16508826 _cell_length_b 3.16508826 _cell_length_c 9.65721918 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr3 _chemical_formula_sum 'Y1 Zr3' _cell_volume 96.74393282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000007 1 Zr Zr2 1 0.50000000 0.50000000 0.27239547 1 Zr Zr3 1 0.50000000 0.50000000 0.72760463 1 " IrRu7,subst764733,0.5478865139474065,257.30930769188853,249.8670222741271,4.354849736999772,"# generated using pymatgen data_IrRu7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33920209 _cell_length_b 5.33920209 _cell_length_c 5.33920209 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRu7 _chemical_formula_sum 'Ir1 Ru7' _cell_volume 107.62522670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.50000000 0.50000000 1 Ru Ru3 1 0.50000000 0.00000000 0.50000000 1 Ru Ru4 1 0.00000000 0.50000000 0.00000000 1 Ru Ru5 1 0.50000000 0.00000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " Ta3Re,agm003190842,0.290954685503528,210.61842892094543,194.59281248049575,0.0694653971072778,"# generated using pymatgen data_Ta3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19108568 _cell_length_b 3.19108568 _cell_length_c 6.55449317 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Re _chemical_formula_sum 'Ta3 Re1' _cell_volume 66.74458621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.50000000 0.50000000 0.76017436 1 Ta Ta2 1 0.50000000 0.50000000 0.23982544 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " Al2TiZn,agm003187002,0.1435608008160909,366.3510258095432,330.73436664525167,3.463569236865962e-13,"# generated using pymatgen data_TiAl2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93341547 _cell_length_b 3.93341547 _cell_length_c 3.84687639 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Zn _chemical_formula_sum 'Ti1 Al2 Zn1' _cell_volume 59.51793761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Al Al2 1 0.50000000 0.00000000 0.49999990 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " PTc3,agm003188887,0.6896854569511709,270.549587718622,243.4156492990132,8.442774185803163,"# generated using pymatgen data_Tc3P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85774955 _cell_length_b 2.85774955 _cell_length_c 6.43872977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3P _chemical_formula_sum 'Tc3 P1' _cell_volume 52.58338347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22107864 1 Tc Tc1 1 0.00000000 0.00000000 0.50000009 1 Tc Tc2 1 0.50000000 0.50000000 0.77892154 1 P P3 1 0.00000000 0.00000000 0.00000000 1 " TiMn4W,agm001186294,1.0803771601899672,265.9001669961154,231.93338219025063,19.370709676350835,"# generated using pymatgen data_TiMn4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67983528 _cell_length_b 4.67983528 _cell_length_c 4.67983528 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn4W _chemical_formula_sum 'Ti1 Mn4 W1' _cell_volume 72.47307745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87191300 1.62397100 -0.37602900 1 Mn Mn2 1 -0.37602900 1.12808700 -0.37602900 1 Mn Mn3 1 -0.37602900 1.62397100 -0.87191300 1 Mn Mn4 1 -0.37602900 1.62397100 -0.37602900 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " MnTi5,subst2321840,1.2785334269970423,213.19428520628492,178.4736764898687,18.87610265526079,"# generated using pymatgen data_Ti5Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95771095 _cell_length_b 2.95771095 _cell_length_c 10.55107550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Mn _chemical_formula_sum 'Ti5 Mn1' _cell_volume 92.30137867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63403577 1 Ti Ti1 1 0.50000000 0.50000000 0.81747691 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.18252309 1 Ti Ti4 1 0.00000000 0.00000000 0.36596423 1 Mn Mn5 1 0.50000000 0.50000000 0.50000000 1 " VRuOs2,agm003625152,0.8658999535913028,223.49212620739917,201.69626612734888,11.555564193215336,"# generated using pymatgen data_VOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66288245 _cell_length_b 4.66288245 _cell_length_c 4.66288245 _cell_angle_alpha 69.65151505 _cell_angle_beta 47.63395858 _cell_angle_gamma 47.63395858 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOs2Ru _chemical_formula_sum 'V1 Os2 Ru1' _cell_volume 54.28472777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 0.49999985 1 Os Os1 1 0.50000000 0.74999975 0.24999975 1 Os Os2 1 0.50000000 0.24999975 0.74999975 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " TiInHf2,agm001228900,0.4001942518652006,196.35967865203128,168.27081050063197,0.719461060443524,"# generated using pymatgen data_Hf2TiIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29207643 _cell_length_b 4.29207643 _cell_length_c 4.28885737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TiIn _chemical_formula_sum 'Hf2 Ti1 In1' _cell_volume 79.00898782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.00000000 0.00000000 0.49999980 1 In In3 1 0.50000000 0.50000000 0.49999980 1 " Al2TiNi,agm001115663,0.2026998027518938,329.8322255656916,285.1746862114391,0.0002245765939387,"# generated using pymatgen data_TiAl2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82255556 _cell_length_b 2.82255556 _cell_length_c 6.87880216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Ni _chemical_formula_sum 'Ti1 Al2 Ni1' _cell_volume 54.80217778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Al Al1 1 0.00000000 0.00000000 0.78728915 1 Al Al2 1 0.00000000 0.00000000 0.21271097 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " BeSiRhOs,agm001307386,0.208990360056939,368.1400982418928,281.4075452512279,0.0004859161703904,"# generated using pymatgen data_BeSiOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02746093 _cell_length_b 4.02746093 _cell_length_c 4.02746093 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiOsRh _chemical_formula_sum 'Be1 Si1 Os1 Rh1' _cell_volume 46.19330234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " CCr2Ru,agm005106711,0.4567204781475005,413.7115441352239,330.42057381099795,2.786140969282489,"# generated using pymatgen data_Cr2RuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52944011 _cell_length_b 6.52944128 _cell_length_c 6.52944011 _cell_angle_alpha 24.37296452 _cell_angle_beta 24.37294303 _cell_angle_gamma 24.37296452 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2RuC _chemical_formula_sum 'Cr2 Ru1 C1' _cell_volume 41.67446390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94170540 0.94170154 0.94170540 1 Cr Cr1 1 0.72318569 0.72318272 0.72318569 1 Ru Ru2 1 0.50104364 0.50104159 0.50104364 1 C C3 1 0.33406859 0.33406722 0.33406859 1 " TiZn4Mo,agm001186419,0.2592235511226218,254.52459846629367,231.57266290045447,0.0206894692221536,"# generated using pymatgen data_TiZn4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89423194 _cell_length_b 4.89423194 _cell_length_c 4.89423194 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn4Mo _chemical_formula_sum 'Ti1 Zn4 Mo1' _cell_volume 82.89696734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.87581690 1.62527230 -0.37472770 1 Zn Zn2 1 -0.37472770 1.12418310 -0.37472770 1 Zn Zn3 1 -0.37472770 1.62527230 -0.87581690 1 Zn Zn4 1 -0.37472770 1.62527230 -0.37472770 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " PbTi5,subst688134,1.1701036090746306,200.8374871893905,169.3147709780317,15.907604779544172,"# generated using pymatgen data_Ti5Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98016356 _cell_length_b 2.98016356 _cell_length_c 12.29929077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Pb _chemical_formula_sum 'Ti5 Pb1' _cell_volume 109.23461182 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.50000000 0.00000000 1 Ti Ti1 1 0.50000000 0.50000000 0.34307443 1 Ti Ti2 1 0.50000000 0.50000000 0.65692557 1 Ti Ti3 1 0.00000000 0.00000000 0.18983683 1 Ti Ti4 1 0.00000000 0.00000000 0.81016317 1 Ti Ti5 1 0.00000000 0.00000000 0.50000000 1 " Os2W6,subst253016,1.1241908673536432,165.2733329230118,140.73378150752353,12.48480410015739,"# generated using pymatgen data_OsW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96675651 _cell_length_b 4.96675651 _cell_length_c 4.96675651 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsW3 _chemical_formula_sum 'Os2 W6' _cell_volume 122.52327880 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.50000000 0.50000000 1 W W2 1 0.25000000 0.00000000 0.50000000 1 W W3 1 0.75000000 0.00000000 0.50000000 1 W W4 1 0.00000000 0.50000000 0.25000000 1 W W5 1 0.00000000 0.50000000 0.75000000 1 W W6 1 0.50000000 0.75000000 0.00000000 1 W W7 1 0.50000000 0.25000000 0.00000000 1 " NTi2,agm003201812,0.273369548969666,444.99268555951767,321.2716293647635,0.0568630418332451,"# generated using pymatgen data_Ti2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26075483 _cell_length_b 5.26075483 _cell_length_c 5.26075483 _cell_angle_alpha 67.00280474 _cell_angle_beta 45.94544113 _cell_angle_gamma 45.94544113 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2N _chemical_formula_sum 'Ti4 N2' _cell_volume 73.97497880 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01852710 -0.48147290 1 Ti Ti1 1 0.00000000 0.26852710 0.26852710 1 Ti Ti2 1 0.50000000 0.48147286 -0.01852714 1 Ti Ti3 1 0.00000000 0.73147281 0.73147281 1 N N4 1 0.50000000 0.24999995 -0.25000005 1 N N5 1 0.00000000 0.49999995 0.49999995 1 " N2Co,agm002163043,0.2101279866015359,349.2846555898024,236.22014447163352,0.000465421410712,"# generated using pymatgen data_CoN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70444056 _cell_length_b 2.70443961 _cell_length_c 4.60456156 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoN2 _chemical_formula_sum 'Co1 N2' _cell_volume 29.16577989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 N N1 1 0.00000000 0.00000000 0.62367424 1 N N2 1 0.00000000 0.00000000 0.37632552 1 " Ti3NiTc2,agm003435777,0.3399941475344429,279.1636900804934,247.7733060154492,0.3591420240420205,"# generated using pymatgen data_Ti3Tc2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07071056 _cell_length_b 3.07071056 _cell_length_c 8.94659506 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Tc2Ni _chemical_formula_sum 'Ti3 Tc2 Ni1' _cell_volume 84.35980105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66638431 1 Ti Ti2 1 0.00000000 0.00000000 0.33361587 1 Tc Tc3 1 0.50000000 0.50000000 0.82538378 1 Tc Tc4 1 0.50000000 0.50000000 0.17461639 1 Ni Ni5 1 0.50000000 0.50000000 0.50000007 1 " B4HfTa,agm003269630,0.3647430933402183,644.282975767567,428.6812509722139,1.0318783158697908,"# generated using pymatgen data_HfTaB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11123390 _cell_length_b 3.11123281 _cell_length_c 6.69161386 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaB4 _chemical_formula_sum 'Hf1 Ta1 B4' _cell_volume 56.09531930 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 B B2 1 0.66666672 0.33333345 0.74411851 1 B B3 1 0.66666672 0.33333345 0.25588149 1 B B4 1 0.33333351 0.66666701 0.74411851 1 B B5 1 0.33333351 0.66666701 0.25588149 1 " Ir2Tc6Y4,subst94806,0.5215786116051162,208.56992283639008,172.13290204212473,2.520194130255088,"# generated using pymatgen data_Y2Tc3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16293023 _cell_length_b 5.16293023 _cell_length_c 9.21465993 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Tc3Ir _chemical_formula_sum 'Y4 Tc6 Ir2' _cell_volume 212.71712571 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333400 0.66666700 0.43608637 1 Y Y1 1 0.66666700 0.33333300 0.56391363 1 Y Y2 1 0.66666700 0.33333300 0.93608637 1 Y Y3 1 0.33333400 0.66666700 0.06391363 1 Tc Tc4 1 0.16992290 0.33984480 0.75000000 1 Tc Tc5 1 0.16992290 0.83007810 0.75000000 1 Tc Tc6 1 0.33984480 0.16992190 0.25000000 1 Tc Tc7 1 0.83007710 0.66015420 0.25000000 1 Tc Tc8 1 0.66015420 0.83007710 0.75000000 1 Tc Tc9 1 0.83007810 0.16992390 0.25000000 1 Ir Ir10 1 0.99999900 1.00000000 1.00000000 1 Ir Ir11 1 0.99999900 0.99999900 0.50000000 1 " HOsTc3,subst1298955,1.0929448838561195,271.0460192829896,199.2842084860098,17.11522742113025,"# generated using pymatgen data_Tc3HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87025055 _cell_length_b 3.87025055 _cell_length_c 3.87025055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3HOs _chemical_formula_sum 'Tc3 H1 Os1' _cell_volume 57.97186113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.50000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " Ti2MnGa,agm001115725,0.2587282917647987,303.120514767653,257.1119729442212,0.0223851885538636,"# generated using pymatgen data_Ti2MnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03245740 _cell_length_b 3.03245740 _cell_length_c 6.05630566 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnGa _chemical_formula_sum 'Ti2 Mn1 Ga1' _cell_volume 55.69256276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77104104 1 Ti Ti1 1 0.00000000 0.00000000 0.22895911 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000005 1 " VRh7,agm002322993,0.3807403307206792,269.3958139410779,256.98904682239123,0.8148139709792984,"# generated using pymatgen data_VRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33076677 _cell_length_b 5.33076677 _cell_length_c 5.33076677 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRh7 _chemical_formula_sum 'V1 Rh7' _cell_volume 107.11592627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " H2Ti2Pt,agm002925053,0.6725846998945637,452.8272314196497,170.59782162453044,5.587230055761308,"# generated using pymatgen data_Ti2H2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51887826 _cell_length_b 6.51887826 _cell_length_c 6.51887826 _cell_angle_alpha 36.10986962 _cell_angle_beta 25.31854360 _cell_angle_gamma 25.31854360 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H2Pt _chemical_formula_sum 'Ti2 H2 Pt1' _cell_volume 50.59913103 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65142400 0.65142400 1 Ti Ti1 1 0.00000000 0.34857612 0.34857612 1 H H2 1 -0.50000000 0.75000002 0.25000002 1 H H3 1 0.50000000 0.25000002 -0.24999998 1 Pt Pt4 1 0.00000000 0.00000000 0.00000000 1 " Sc2Rh3Sn,agm003434122,0.2669732248466899,191.2937272249725,154.5669753265195,0.0203852756605936,"# generated using pymatgen data_Sc2SnRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50492897 _cell_length_b 4.50492739 _cell_length_c 5.51067238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnRh3 _chemical_formula_sum 'Sc2 Sn1 Rh3' _cell_volume 96.85251804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32434237 1 Sc Sc1 1 0.33333351 0.66666701 0.67565739 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.49999984 1 Rh Rh4 1 0.66666672 0.33333345 0.81828059 1 Rh Rh5 1 0.33333351 0.66666701 0.18171909 1 " Co2Nb6Zr4,subst484120,0.5908863141800426,207.74587277552789,178.96105465416977,4.016851855324266,"# generated using pymatgen data_Zr2Nb3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48056647 _cell_length_b 5.48056647 _cell_length_c 8.33152415 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Co _chemical_formula_sum 'Zr4 Nb6 Co2' _cell_volume 216.72349101 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44157380 1 Zr Zr1 1 0.66666700 0.33333300 0.55842620 1 Zr Zr2 1 0.66666700 0.33333300 0.94157380 1 Zr Zr3 1 0.33333300 0.66666700 0.05842620 1 Nb Nb4 1 0.83331968 0.16668032 0.25000000 1 Nb Nb5 1 0.83331968 0.66664035 0.25000000 1 Nb Nb6 1 0.33336065 0.16668032 0.25000000 1 Nb Nb7 1 0.16668032 0.83331968 0.75000000 1 Nb Nb8 1 0.16668032 0.33336065 0.75000000 1 Nb Nb9 1 0.66663935 0.83331968 0.75000000 1 Co Co10 1 0.99999900 0.99999900 0.49999900 1 Co Co11 1 0.99999900 1.00000000 0.00000100 1 " HTiIn,agm001277858,0.2048780070223172,483.3074406963548,275.45965037542976,0.0002880936456881,"# generated using pymatgen data_TiInH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15452853 _cell_length_b 3.15452743 _cell_length_c 4.70904549 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInH _chemical_formula_sum 'Ti1 In1 H1' _cell_volume 40.58188666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 In In1 1 0.00000000 0.00000000 0.50000013 1 H H2 1 0.33333351 0.66666701 0.00000000 1 " MgGeRh2,agm001114345,0.2615865055976159,214.6572762157583,181.21135363722175,0.0183103048900493,"# generated using pymatgen data_MgGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03718613 _cell_length_b 3.03718613 _cell_length_c 6.12410011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGeRh2 _chemical_formula_sum 'Mg1 Ge1 Rh2' _cell_volume 56.49175884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77119486 1 Rh Rh3 1 0.00000000 0.00000000 0.22880504 1 " CaBaTl2,agm002141129,0.5288759370349515,88.08558711061454,61.40606448215174,0.9486680542879752,"# generated using pymatgen data_BaCaTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69715617 _cell_length_b 5.69715617 _cell_length_c 5.69715617 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaTl2 _chemical_formula_sum 'Ba1 Ca1 Tl2' _cell_volume 130.75532235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ca Ca1 1 0.50000000 0.50000000 0.50000000 1 Tl Tl2 1 0.75000000 0.75000000 0.75000000 1 Tl Tl3 1 0.25000000 0.25000000 0.25000000 1 " NTi2In,agm005103985,0.3466905449271318,425.463913725393,328.84896789659865,0.5527021494033779,"# generated using pymatgen data_Ti2InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20656697 _cell_length_b 7.20656820 _cell_length_c 7.20656697 _cell_angle_alpha 24.39042273 _cell_angle_beta 24.39040497 _cell_angle_gamma 24.39042273 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InN _chemical_formula_sum 'Ti2 In1 N1' _cell_volume 56.10746933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94711496 0.94711108 0.94711496 1 Ti Ti1 1 0.71957007 0.71956712 0.71957007 1 In In2 1 0.50049722 0.50049516 0.50049722 1 N N3 1 0.33282354 0.33282218 0.33282354 1 " Nb4W3,agm003290144,0.4024646105198377,240.7740336332133,199.0491285218788,0.8792438118994835,"# generated using pymatgen data_Nb4W3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98824871 _cell_length_b 6.98824930 _cell_length_c 6.98824871 _cell_angle_alpha 38.02207263 _cell_angle_beta 38.02205072 _cell_angle_gamma 38.02207263 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4W3 _chemical_formula_sum 'Nb4 W3' _cell_volume 116.23562801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92945509 0.92945509 0.92945509 1 Nb Nb1 1 0.07054506 0.07054506 0.07054506 1 Nb Nb2 1 0.78505725 0.78505725 0.78505725 1 Nb Nb3 1 0.21494289 0.21494289 0.21494289 1 W W4 1 0.64250582 0.64250582 0.64250582 1 W W5 1 0.50000007 0.50000007 0.50000007 1 W W6 1 0.35749433 0.35749433 0.35749433 1 " PSeY2,agm003165751,0.2589781760644971,257.00544374562054,223.4692690759429,0.0197131391272372,"# generated using pymatgen data_Y2PSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99326223 _cell_length_b 3.99326223 _cell_length_c 5.62567189 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2PSe _chemical_formula_sum 'Y2 P1 Se1' _cell_volume 89.70776995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Y Y1 1 0.50000000 0.50000000 0.00000000 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 0.50000000 0.50000000 0.50000014 1 " Ga3Y,agm001830312,0.5460282650703149,179.6740857559134,150.14351972592218,2.5952914825024727,"# generated using pymatgen data_YGa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21384287 _cell_length_b 4.21384287 _cell_length_c 4.21384287 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGa3 _chemical_formula_sum 'Y1 Ga3' _cell_volume 74.82298195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.50000000 0.00000000 1 Ga Ga2 1 0.00000000 0.00000000 0.50000000 1 Ga Ga3 1 0.50000000 0.00000000 0.00000000 1 " NbRuPt2,agm002294452,0.28974875234557,216.17874856883128,198.7240038759213,0.0678969405534895,"# generated using pymatgen data_NbRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84799145 _cell_length_b 3.84799145 _cell_length_c 4.02407169 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRuPt2 _chemical_formula_sum 'Nb1 Ru1 Pt2' _cell_volume 59.58458311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.50000000 0.49999981 1 Pt Pt3 1 0.50000000 0.00000000 0.49999981 1 " PTi,agm003263428,0.1670489128180599,398.6302835130286,343.4707740424297,1.4471815227775336e-07,"# generated using pymatgen data_TiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45311994 _cell_length_b 3.45311874 _cell_length_c 11.60872280 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiP _chemical_formula_sum 'Ti4 P4' _cell_volume 119.87764361 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.38398462 1 Ti Ti1 1 0.66666672 0.33333345 0.88398457 1 Ti Ti2 1 0.66666672 0.33333345 0.61601526 1 Ti Ti3 1 0.33333351 0.66666701 0.11601532 1 P P4 1 0.66666672 0.33333345 0.24999996 1 P P5 1 0.33333351 0.66666701 0.74999990 1 P P6 1 0.00000000 0.00000000 0.49999994 1 P P7 1 0.00000000 0.00000000 0.00000000 1 " Sc5Y,agm003298890,0.5196920183736435,199.07826774977528,177.32841568269868,2.557479164348712,"# generated using pymatgen data_YSc5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14797774 _cell_length_b 6.14797750 _cell_length_c 6.14797774 _cell_angle_alpha 55.97448312 _cell_angle_beta 55.97448997 _cell_angle_gamma 55.97448312 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc5 _chemical_formula_sum 'Y1 Sc5' _cell_volume 148.99091431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49998247 0.49998247 0.49998247 1 Sc Sc1 1 0.67122339 -0.00003866 0.32881777 1 Sc Sc2 1 0.32881775 0.67122343 -0.00003868 1 Sc Sc3 1 -0.00003853 0.32881772 0.67122331 1 Sc Sc4 1 0.16803992 0.16803992 0.16803992 1 Sc Sc5 1 0.83197539 0.83197539 0.83197539 1 " HCr2MoRu,subst515564,1.2473989660185456,238.66609630025224,162.71725295713026,16.89959414321648,"# generated using pymatgen data_Cr2MoHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73845506 _cell_length_b 3.73845506 _cell_length_c 3.84787402 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2MoHRu _chemical_formula_sum 'Cr2 Mo1 Ru1 H1' _cell_volume 53.77806504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 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 " P2ScCu2,agm002177959,0.2726330287905552,319.5128084590324,254.0385353214813,0.0435037369070736,"# generated using pymatgen data_Sc(CuP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79601407 _cell_length_b 3.79601275 _cell_length_c 5.98759345 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(CuP)2 _chemical_formula_sum 'Sc1 Cu2 P2' _cell_volume 74.72025784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.66666672 0.33333345 0.64684560 1 Cu Cu2 1 0.33333351 0.66666701 0.35315415 1 P P3 1 0.66666672 0.33333345 0.25233409 1 P P4 1 0.33333351 0.66666701 0.74766565 1 " AlScRu2,agm003169384,0.6030081484733358,208.48369672305745,172.08494257895194,4.116771510786704,"# generated using pymatgen data_ScAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08458241 _cell_length_b 3.08458241 _cell_length_c 6.14860917 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlRu2 _chemical_formula_sum 'Sc1 Al1 Ru2' _cell_volume 58.50185608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.00000000 1 Al Al1 1 0.50000000 0.50000000 0.49999995 1 Ru Ru2 1 0.00000000 0.00000000 0.73050529 1 Ru Ru3 1 0.00000000 0.00000000 0.26949461 1 " Ti6HgPb,agm003771473,0.5074069840431186,238.5282751359642,197.48505287492927,2.6016382001562577,"# generated using pymatgen data_Ti6HgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82405821 _cell_length_b 5.82405617 _cell_length_c 4.76051529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6HgPb _chemical_formula_sum 'Ti6 Hg1 Pb1' _cell_volume 139.84141421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49668691 0.50331341 0.00000000 1 Ti Ti1 1 0.49668705 0.99337409 0.00000000 1 Ti Ti2 1 0.00662651 0.50331341 0.00000000 1 Ti Ti3 1 0.16876785 0.83123270 0.49999988 1 Ti Ti4 1 0.16876770 0.33753541 0.49999988 1 Ti Ti5 1 0.66246485 0.83123270 0.49999988 1 Hg Hg6 1 0.66666672 0.33333345 0.49999988 1 Pb Pb7 1 0.00000000 0.00000000 0.00000000 1 " Cr2NiOs,agm003177010,0.4564776794318156,295.70905525157787,260.2606286149962,2.18634877642443,"# generated using pymatgen data_Cr2NiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39245912 _cell_length_b 4.39245912 _cell_length_c 4.39245912 _cell_angle_alpha 71.33885851 _cell_angle_beta 48.70125172 _cell_angle_gamma 48.70125172 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2NiOs _chemical_formula_sum 'Cr2 Ni1 Os1' _cell_volume 46.81855950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999995 -0.25000005 1 Cr Cr1 1 -0.50000000 0.74999995 0.24999995 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.49999990 0.49999990 1 " Nb3Ta,subst1278837,1.1686623713724538,192.15943804320096,165.35440653758258,15.481774106875898,"# generated using pymatgen data_TaNb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63208620 _cell_length_b 4.63208620 _cell_length_c 4.63208620 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb3 _chemical_formula_sum 'Ta1 Nb3' _cell_volume 70.27727283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.25000000 0.25000000 0.25000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " MgNiCuIn,agm001340799,0.2691973173696469,174.77559333012485,130.52757843745948,0.0191216397990792,"# generated using pymatgen data_MgInCuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37080242 _cell_length_b 4.37080242 _cell_length_c 4.37080242 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgInCuNi _chemical_formula_sum 'Mg1 In1 Cu1 Ni1' _cell_volume 59.04301505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 -0.25000000 0.75000000 -0.25000000 1 " Ni3Ga,agm002167590,0.1767159122936127,258.1762546183005,232.4202613781389,1.609611564329451e-06,"# generated using pymatgen data_GaNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01786520 _cell_length_b 5.01786344 _cell_length_c 4.03164895 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNi3 _chemical_formula_sum 'Ga2 Ni6' _cell_volume 87.91259896 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000044 1 Ga Ga1 1 0.66666672 0.33333345 0.25000019 1 Ni Ni2 1 0.67124058 0.83562057 0.25000019 1 Ni Ni3 1 0.16437998 0.83562057 0.25000019 1 Ni Ni4 1 0.16437984 0.32875968 0.25000019 1 Ni Ni5 1 0.32875965 0.16437990 0.75000044 1 Ni Ni6 1 0.83562025 0.16437990 0.75000044 1 Ni Ni7 1 0.83562039 0.67124078 0.75000044 1 " Tc2RhW,agm003184400,0.6388216960107426,226.1670663187418,208.8375698075154,5.896928132134677,"# generated using pymatgen data_Tc2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83574047 _cell_length_b 3.83574047 _cell_length_c 3.87721249 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2RhW _chemical_formula_sum 'Tc2 Rh1 W1' _cell_volume 57.04505874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Tc Tc1 1 0.50000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.50000020 1 W W3 1 0.50000000 0.50000000 0.50000020 1 " Zr2TlS,agm005113979,0.4175119356421845,252.94303872374743,153.24220690040727,0.8297044575871091,"# generated using pymatgen data_Zr2TlS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76092840 _cell_length_b 7.76092752 _cell_length_c 7.76092840 _cell_angle_alpha 26.48637307 _cell_angle_beta 26.48641534 _cell_angle_gamma 26.48637307 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TlS _chemical_formula_sum 'Zr2 Tl1 S1' _cell_volume 81.95429997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.06275265 0.06275265 0.06275265 1 Zr Zr1 1 0.27111744 0.27111744 0.27111744 1 Tl Tl2 1 0.49930681 0.49930681 0.49930681 1 S S3 1 0.66683648 0.66683648 0.66683648 1 " H2CuY2,agm002925803,0.5759484936495645,457.1757431129849,146.80062636292865,3.04798236111233,"# generated using pymatgen data_Y2CuH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55048510 _cell_length_b 6.55048510 _cell_length_c 6.55048510 _cell_angle_alpha 44.65013966 _cell_angle_beta 31.16221942 _cell_angle_gamma 31.16221942 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CuH2 _chemical_formula_sum 'Y2 Cu1 H2' _cell_volume 75.03465432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64155424 0.64155424 1 Y Y1 1 0.00000000 0.35844568 0.35844568 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999991 0.24999991 1 H H4 1 0.50000000 0.24999991 0.74999991 1 " V3Au2,agm002191845,0.4720625395976245,276.77089852806705,211.9452148635477,2.073530033869126,"# generated using pymatgen data_V3Au2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10080509 _cell_length_b 8.10080509 _cell_length_c 8.10080509 _cell_angle_alpha 30.85801320 _cell_angle_beta 21.68637039 _cell_angle_gamma 21.68637039 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Au2 _chemical_formula_sum 'V3 Au2' _cell_volume 72.54064613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41413046 0.41413046 1 V V2 1 0.00000000 0.58586970 0.58586970 1 Au Au3 1 0.00000000 0.18876453 0.18876453 1 Au Au4 1 0.00000000 0.81123563 0.81123563 1 " Al5ScNi,agm002134282,0.226893287045609,347.7111453104247,308.42530764595097,0.0031709211418931,"# generated using pymatgen data_ScAl5Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10381423 _cell_length_b 4.10381423 _cell_length_c 6.61579586 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl5Ni _chemical_formula_sum 'Sc1 Al5 Ni1' _cell_volume 111.41854480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.30036449 1 Al Al2 1 0.00000000 0.50000000 0.69963576 1 Al Al3 1 0.50000000 0.00000000 0.30036449 1 Al Al4 1 0.50000000 0.00000000 0.69963576 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Ni Ni6 1 0.00000000 0.00000000 0.50000012 1 " Be2Ti3Co,agm003435916,0.4955768804761992,251.58382189597668,201.49974399665197,2.4176875544868777,"# generated using pymatgen data_Ti3Be2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94388372 _cell_length_b 2.94388372 _cell_length_c 8.59223687 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Be2Co _chemical_formula_sum 'Ti3 Be2 Co1' _cell_volume 74.46420289 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66753348 1 Ti Ti2 1 0.00000000 0.00000000 0.33246656 1 Be Be3 1 0.50000000 0.50000000 0.83299238 1 Be Be4 1 0.50000000 0.50000000 0.16700762 1 Co Co5 1 0.50000000 0.50000000 0.50000000 1 " LiSiNiZn,agm001305846,0.2936318815390062,313.23354152453135,232.88574784726987,0.091564347212466,"# generated using pymatgen data_LiZnSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01717721 _cell_length_b 4.01717721 _cell_length_c 4.01717721 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnSiNi _chemical_formula_sum 'Li1 Zn1 Si1 Ni1' _cell_volume 45.84035510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.75000000 2.25000000 -0.75000000 1 Si Si2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.50000000 1.50000000 -0.50000000 1 " CNi3Cd,agm002140304,1.2365065346235906,197.2702887554705,113.8137202742079,11.741704711234966,"# generated using pymatgen data_CdNi3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80822113 _cell_length_b 3.80822113 _cell_length_c 3.80822113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdNi3C _chemical_formula_sum 'Cd1 Ni3 C1' _cell_volume 55.22891057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.50000000 1 Ni Ni3 1 0.00000000 0.50000000 0.50000000 1 C C4 1 0.50000000 0.50000000 0.50000000 1 " H3Pd4,agm003257624,0.5398245432706485,503.20976131750376,327.18871797260465,5.447629455650341,"# generated using pymatgen data_H3Pd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.55248997 _cell_length_b 9.55248875 _cell_length_c 9.55248997 _cell_angle_alpha 17.03028380 _cell_angle_beta 17.03030754 _cell_angle_gamma 17.03028380 _symmetry_Int_Tables_number 1 _chemical_formula_structural H3Pd4 _chemical_formula_sum 'H3 Pd4' _cell_volume 65.22842585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25883322 0.25883474 0.25883322 1 H H1 1 0.49999903 0.50000195 0.49999903 1 H H2 1 0.74116483 0.74116916 0.74116483 1 Pd Pd3 1 0.12467023 0.12467096 0.12467023 1 Pd Pd4 1 0.87532782 0.87533294 0.87532782 1 Pd Pd5 1 0.37383636 0.37383854 0.37383636 1 Pd Pd6 1 0.62616169 0.62616536 0.62616169 1 " Ti2CrHg,agm001117154,0.8934068534145521,226.25722183930432,177.8449091936724,10.880636273159892,"# generated using pymatgen data_Ti2CrHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08707378 _cell_length_b 3.08707378 _cell_length_c 6.58693872 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CrHg _chemical_formula_sum 'Ti2 Cr1 Hg1' _cell_volume 62.77368755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79215458 1 Ti Ti1 1 0.00000000 0.00000000 0.20784537 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 " HCrMn2Os,subst1101801,0.931272697954856,316.4679049784811,248.9881136946551,16.423931490729533,"# generated using pymatgen data_Mn2CrHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61952930 _cell_length_b 3.61952930 _cell_length_c 3.65614275 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CrHOs _chemical_formula_sum 'Mn2 Cr1 Os1 H1' _cell_volume 47.89909832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 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 " Al3Sc,agm003187502,0.2125373150060577,362.6881253564521,334.1518172138615,0.0008615402764377,"# generated using pymatgen data_ScAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07041839 _cell_length_b 4.07041839 _cell_length_c 4.07041839 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl3 _chemical_formula_sum 'Sc1 Al3' _cell_volume 67.43993672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.50000000 1 Al Al2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " OGaLa3,agm002363702,0.4242861212950161,191.4803896180172,138.09517632085635,0.8131047620473348,"# generated using pymatgen data_La3GaO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93359690 _cell_length_b 4.93359690 _cell_length_c 4.93359690 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3GaO _chemical_formula_sum 'La3 Ga1 O1' _cell_volume 120.08561546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 La La1 1 0.00000000 0.50000000 0.50000000 1 La La2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " HNiMo2Tc,agm001619561,0.6583206733089593,332.3726583924111,225.80765416618212,6.976012129752425,"# generated using pymatgen data_TcNiMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93379806 _cell_length_b 3.93379806 _cell_length_c 3.67368747 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNiMo2H _chemical_formula_sum 'Tc1 Ni1 Mo2 H1' _cell_volume 56.84945822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 1 Ni Ni1 1 0.00000000 0.00000000 0.49999979 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.50000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " B4TiTa,agm003202151,0.2921494739043797,666.8718659889653,484.1104497224445,0.1806189993460034,"# generated using pymatgen data_TaTiB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05906655 _cell_length_b 3.05906548 _cell_length_c 6.43048214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiB4 _chemical_formula_sum 'Ta1 Ti1 B4' _cell_volume 52.11368884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999990 1 B B2 1 0.66666672 0.33333345 0.74284836 1 B B3 1 0.66666672 0.33333345 0.25715145 1 B B4 1 0.33333351 0.66666701 0.74284836 1 B B5 1 0.33333351 0.66666701 0.25715145 1 " Mn2Ga,agm002221770,0.4034412556576913,311.2127502321576,263.054543642902,1.1777352326324868,"# generated using pymatgen data_Mn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85409688 _cell_length_b 4.85409688 _cell_length_c 4.85409688 _cell_angle_alpha 47.44549898 _cell_angle_beta 33.05518461 _cell_angle_gamma 33.05518461 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Ga _chemical_formula_sum 'Mn2 Ga1' _cell_volume 33.89530452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32320486 0.32320486 1 Mn Mn1 1 0.00000000 0.67679535 0.67679535 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 " Nb2MoTa,agm001094713,0.6266942842650397,225.5986859396617,195.29436431741,5.231876169298953,"# generated using pymatgen data_TaNb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57395932 _cell_length_b 4.57395932 _cell_length_c 4.57395932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Mo _chemical_formula_sum 'Ta1 Nb2 Mo1' _cell_volume 67.66465858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.25000000 0.25000000 0.25000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " H2Y2In,agm002925960,0.2856539608328897,505.0359555951797,166.19963560029294,0.0487747622010985,"# generated using pymatgen data_Y2InH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50123547 _cell_length_b 6.50123547 _cell_length_c 6.50123547 _cell_angle_alpha 48.39310980 _cell_angle_beta 33.69442892 _cell_angle_gamma 33.69442892 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2InH2 _chemical_formula_sum 'Y2 In1 H2' _cell_volume 84.21120443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65234377 0.65234377 1 Y Y1 1 0.00000000 0.34765645 0.34765645 1 In In2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000016 0.25000016 1 H H4 1 0.50000000 0.25000016 0.75000016 1 " ScRuWRe,agm001312396,0.1140582074307962,264.76101031872366,239.8068592777248,1.907766258941134e-70,"# generated using pymatgen data_ScReRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42336266 _cell_length_b 4.42336266 _cell_length_c 4.42336266 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScReRuW _chemical_formula_sum 'Sc1 Re1 Ru1 W1' _cell_volume 61.19876316 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " Zn3Ta,agm002193265,0.2003362604205057,203.62877597234737,181.9727713679993,0.0001038327505457,"# generated using pymatgen data_TaZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86107747 _cell_length_b 3.86107747 _cell_length_c 3.86107747 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZn3 _chemical_formula_sum 'Ta1 Zn3' _cell_volume 57.56063107 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.50000000 0.50000000 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.50000000 1 " Ru5Pt,agm003204088,0.4396848554317025,275.9925141986664,259.360669260868,1.8218871179425484,"# generated using pymatgen data_Ru5Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68622720 _cell_length_b 4.68622556 _cell_length_c 4.28772918 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru5Pt _chemical_formula_sum 'Ru5 Pt1' _cell_volume 81.54633670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33748107 0.33748114 0.00000000 1 Ru Ru1 1 0.00000016 0.66251933 0.00000000 1 Ru Ru2 1 0.66251900 0.00000000 0.00000000 1 Ru Ru3 1 0.66666672 0.33333345 0.49999978 1 Ru Ru4 1 0.33333351 0.66666701 0.49999978 1 Pt Pt5 1 0.00000000 0.00000000 0.49999978 1 " Be2PdAu,agm001140481,0.6193200629485014,290.7397279358621,161.88417657397335,4.213643365319714,"# generated using pymatgen data_Be2PdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90784093 _cell_length_b 2.90784093 _cell_length_c 5.58436602 _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 47.21882403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76686049 1 Be Be1 1 0.00000000 0.00000000 0.23313951 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " Cr2Re,agm002145124,0.954553098712808,270.2709694027516,246.3774230001852,16.824149886578706,"# generated using pymatgen data_Cr2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10321203 _cell_length_b 4.10321059 _cell_length_c 2.56294009 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Re _chemical_formula_sum 'Cr2 Re1' _cell_volume 37.36945824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65762978 1 Cr Cr1 1 0.33333351 0.66666701 0.34237022 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " S3Sc4Ge,agm002237318,0.2971823053952561,309.07098677331464,277.7957920638425,0.1233223678216604,"# generated using pymatgen data_Sc4GeS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40674271 _cell_length_b 6.40674271 _cell_length_c 6.40674271 _cell_angle_alpha 70.40424130 _cell_angle_beta 48.11090217 _cell_angle_gamma 48.11090217 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4GeS3 _chemical_formula_sum 'Sc4 Ge1 S3' _cell_volume 142.81433207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74866064 0.74866064 1 Sc Sc1 1 0.00000000 0.25133916 0.25133916 1 Sc Sc2 1 -0.50000000 0.50000000 0.00000000 1 Sc Sc3 1 0.50000000 0.00000000 -0.50000000 1 Ge Ge4 1 0.00000000 0.00000000 0.00000000 1 S S5 1 0.00000000 0.49999990 0.49999990 1 S S6 1 -0.50000000 0.74999995 0.24999995 1 S S7 1 0.50000000 0.24999995 -0.25000005 1 " Zr2TcRu,agm003626159,0.2517385686344184,246.80946983642255,232.6191740622208,0.0137215178786089,"# generated using pymatgen data_Zr2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57850365 _cell_length_b 4.57850365 _cell_length_c 3.24406213 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcRu _chemical_formula_sum 'Zr2 Tc1 Ru1' _cell_volume 68.00428722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Ru Ru3 1 0.50000000 0.50000000 0.50000028 1 " CrRh2,agm003158086,0.5080296168485239,283.93643035409326,268.1931163195809,3.540916980238463,"# generated using pymatgen data_CrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77163678 _cell_length_b 5.77163678 _cell_length_c 5.77163678 _cell_angle_alpha 37.92571501 _cell_angle_beta 26.56800252 _cell_angle_gamma 26.56800252 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRh2 _chemical_formula_sum 'Cr1 Rh2' _cell_volume 38.40083886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.65725517 0.65725517 1 Rh Rh2 1 0.00000000 0.34274466 0.34274466 1 " Ru3Pt,agm003190838,0.4770063356409642,237.4252552861815,212.49081061098144,2.1701713922031765,"# generated using pymatgen data_Ru3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71476004 _cell_length_b 2.71475909 _cell_length_c 8.64241416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru3Pt _chemical_formula_sum 'Ru3 Pt1' _cell_volume 55.16052626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 Ru Ru1 1 0.33333351 0.66666701 0.26197677 1 Ru Ru2 1 0.33333351 0.66666701 0.73802316 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " NbTaWRe,agm001391029,0.2134956531580661,244.67145759364104,225.37525755012425,0.0006446993885351,"# generated using pymatgen data_TaNbReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50964818 _cell_length_b 4.50964818 _cell_length_c 4.50964818 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbReW _chemical_formula_sum 'Ta1 Nb1 Re1 W1' _cell_volume 64.85044890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.75000000 2.25000000 -0.75000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Al2Ni3Zn,agm003437796,0.2564793383958496,258.81784791963423,198.36858283282484,0.015306052574562,"# generated using pymatgen data_Al2ZnNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85696319 _cell_length_b 2.85696319 _cell_length_c 8.54470550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2ZnNi3 _chemical_formula_sum 'Al2 Zn1 Ni3' _cell_volume 69.74392554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.83202975 1 Al Al1 1 0.50000000 0.50000000 0.16797042 1 Zn Zn2 1 0.50000000 0.50000000 0.50000007 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.66977563 1 Ni Ni5 1 0.00000000 0.00000000 0.33022454 1 " AlNb6Sb,subst33835,1.5664552076959677,184.54284133851317,154.73421454259022,20.741807623868375,"# generated using pymatgen data_Nb6AlSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19483830 _cell_length_b 5.19483830 _cell_length_c 5.19483830 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlSb _chemical_formula_sum 'Nb6 Al1 Sb1' _cell_volume 140.18969819 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74535073 1 Nb Nb1 1 0.50000000 0.25464927 0.00000000 1 Nb Nb2 1 0.74535073 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25464927 1 Nb Nb4 1 0.50000000 0.74535073 0.00000000 1 Nb Nb5 1 0.25464927 0.00000000 0.50000000 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 " Nb3Pd2,agm002166719,0.5687492255283555,217.55463656668832,185.4089379170214,3.6809955397081153,"# generated using pymatgen data_Nb3Pd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92732170 _cell_length_b 7.92732170 _cell_length_c 7.92732170 _cell_angle_alpha 34.09045730 _cell_angle_beta 23.92503428 _cell_angle_gamma 23.92503428 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Pd2 _chemical_formula_sum 'Nb3 Pd2' _cell_volume 81.84855041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.39440615 0.39440615 1 Nb Nb2 1 0.00000000 0.60559393 0.60559393 1 Pd Pd3 1 0.00000000 0.19878898 0.19878898 1 Pd Pd4 1 0.00000000 0.80121112 0.80121112 1 " Be4TiMo,agm001171334,0.4551653343803423,470.36033882314047,372.0023469422073,3.088105182363244,"# generated using pymatgen data_TiBe4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45832125 _cell_length_b 4.45832125 _cell_length_c 4.45832125 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe4Mo _chemical_formula_sum 'Ti1 Be4 Mo1' _cell_volume 62.66125355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.87639140 1.62546380 -0.37453620 1 Be Be2 1 -0.37453620 1.12360860 -0.37453620 1 Be Be3 1 -0.37453620 1.62546380 -0.87639140 1 Be Be4 1 -0.37453620 1.62546380 -0.37453620 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " GeNb6Sb,subst82181,1.0374479702718462,214.65069360997217,191.6352560342877,15.015236296934509,"# generated using pymatgen data_Nb6GeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17464391 _cell_length_b 5.17464391 _cell_length_c 5.17464391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GeSb _chemical_formula_sum 'Nb6 Ge1 Sb1' _cell_volume 138.56112760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74638690 1 Nb Nb1 1 0.50000000 0.25361310 0.00000000 1 Nb Nb2 1 0.74638690 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25361310 1 Nb Nb4 1 0.50000000 0.74638690 0.00000000 1 Nb Nb5 1 0.25361310 0.00000000 0.50000000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 " Ni2ZrPt,agm003165693,0.2104017544615672,212.86917030544947,187.83605188141595,0.0003816278065882,"# generated using pymatgen data_ZrNi2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60671839 _cell_length_b 4.60671839 _cell_length_c 4.60671839 _cell_angle_alpha 72.73660581 _cell_angle_beta 49.58024658 _cell_angle_gamma 49.58024658 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNi2Pt _chemical_formula_sum 'Zr1 Ni2 Pt1' _cell_volume 55.35937673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 0.50000010 1 Ni Ni1 1 0.50000000 0.25000005 -0.24999995 1 Ni Ni2 1 -0.50000000 0.75000005 0.25000005 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " SiCaCu,agm003161571,0.378941125411747,274.14775799254767,226.83247840398383,0.6992942829319357,"# generated using pymatgen data_CaCuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97958776 _cell_length_b 3.97958637 _cell_length_c 4.31082875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuSi _chemical_formula_sum 'Ca1 Cu1 Si1' _cell_volume 59.12448541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.66666672 0.33333345 0.50000009 1 Si Si2 1 0.33333351 0.66666701 0.50000009 1 " Nb2RuW,agm001216879,0.3373421383857907,252.19416726724208,235.8156869501266,0.3215614624983941,"# generated using pymatgen data_Nb2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49185723 _cell_length_b 4.49185723 _cell_length_c 3.16781044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2RuW _chemical_formula_sum 'Nb2 Ru1 W1' _cell_volume 63.91621880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.49999986 1 W W3 1 0.50000000 0.50000000 0.49999986 1 " HfMo2Zr,subst1675992,1.706381621701431,151.14574780185487,129.23673970767277,18.872782034032188,"# generated using pymatgen data_HfZrMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29693250 _cell_length_b 4.65576275 _cell_length_c 4.65576275 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrMo2 _chemical_formula_sum 'Hf1 Zr1 Mo2' _cell_volume 71.46472686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Hf Hf2 1 0.50000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 " Be2Re,agm003203250,0.5075545164515133,386.60647659615705,263.06052813428244,3.4770343642261627,"# generated using pymatgen data_Be2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34401341 _cell_length_b 4.34401341 _cell_length_c 4.34401341 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Re _chemical_formula_sum 'Be4 Re2' _cell_volume 57.96401677 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.12500000 0.37500000 -0.12500000 1 Be Be2 1 -0.12500000 0.87500000 -0.12500000 1 Be Be3 1 -0.62500000 0.87500000 -0.12500000 1 Re Re4 1 -0.75000000 2.25000000 -0.75000000 1 Re Re5 1 -0.50000000 1.50000000 -0.50000000 1 " HSc2ZrIn,agm001614501,0.459467719403662,351.99987927007487,224.9265394278032,1.952691627099556,"# generated using pymatgen data_ZrSc2InH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46241011 _cell_length_b 4.46241011 _cell_length_c 4.38137274 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2InH _chemical_formula_sum 'Zr1 Sc2 In1 H1' _cell_volume 87.24673090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 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 0.50000010 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TiMo2Ta,agm002745984,0.6471264824358316,243.90645705668905,208.57420230769097,6.120301938468671,"# generated using pymatgen data_TaTiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47527107 _cell_length_b 4.47527107 _cell_length_c 4.47527107 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiMo2 _chemical_formula_sum 'Ta1 Ti1 Mo2' _cell_volume 63.37865824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " TiNb3,agm001827673,1.9028226960018133,168.24094916092372,129.5598518941431,21.406889876967853,"# generated using pymatgen data_TiNb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60029093 _cell_length_b 4.60029093 _cell_length_c 3.24898767 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb3 _chemical_formula_sum 'Ti1 Nb3' _cell_volume 68.75727566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 0.00000000 0.50000000 0.50000014 1 Nb Nb3 1 0.50000000 0.00000000 0.50000014 1 " HCr2IrW,subst515119,0.7403874907589312,295.8344792168445,227.0420192643724,9.40409071772741,"# generated using pymatgen data_Cr2HIrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76710587 _cell_length_b 3.76710587 _cell_length_c 3.83886478 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HIrW _chemical_formula_sum 'Cr2 Ir1 H1 W1' _cell_volume 54.47766254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir2 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 " TiVMoTc,agm001294568,0.426572933253635,298.6390912203136,267.27649940386243,1.614478217677178,"# generated using pymatgen data_TiVTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31390388 _cell_length_b 4.31390388 _cell_length_c 4.31390388 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVTcMo _chemical_formula_sum 'Ti1 V1 Tc1 Mo1' _cell_volume 56.76705901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " SiTiHf,agm002188402,0.3806482735746944,310.183119199922,252.5011904295272,0.8007782379847601,"# generated using pymatgen data_HfTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72394067 _cell_length_b 3.72394067 _cell_length_c 7.23559437 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiSi _chemical_formula_sum 'Hf2 Ti2 Si2' _cell_volume 100.34129880 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35943070 1 Hf Hf1 1 0.50000000 0.00000000 0.64056930 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.73992972 1 Si Si5 1 0.50000000 0.00000000 0.26007028 1 " NMn3W,agm002540072,0.8240497981335639,320.46793823352004,262.12368660352354,13.682319865164295,"# generated using pymatgen data_Mn3WN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72886413 _cell_length_b 3.72886413 _cell_length_c 3.72886413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3WN _chemical_formula_sum 'Mn3 W1 N1' _cell_volume 51.84772180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 0.50000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " CrTcW,agm003159400,0.7634349209427853,263.63095053679893,243.41116672488783,10.739215851763582,"# generated using pymatgen data_CrTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99489375 _cell_length_b 4.99489375 _cell_length_c 4.99489375 _cell_angle_alpha 50.64567624 _cell_angle_beta 35.20872161 _cell_angle_gamma 35.20872161 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTcW _chemical_formula_sum 'Cr1 Tc1 W1' _cell_volume 41.21453747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00296921 0.00296921 1 Tc Tc1 1 0.00000000 0.33570014 0.33570014 1 W W2 1 0.00000000 0.66133041 0.66133041 1 " SiVTcRu,agm001304911,0.2957475327369722,296.42064039039457,267.7734671221576,0.113195002354053,"# generated using pymatgen data_VSiTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16758640 _cell_length_b 4.16758640 _cell_length_c 4.16758640 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSiTcRu _chemical_formula_sum 'V1 Si1 Tc1 Ru1' _cell_volume 51.18454405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 -0.75000000 2.25000000 -0.75000000 1 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " AlScZnAg,agm001348977,0.3139895411852975,215.25784776416592,151.26668810729325,0.1133966200296912,"# generated using pymatgen data_ScAlZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54399722 _cell_length_b 4.54399722 _cell_length_c 4.54399722 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlZnAg _chemical_formula_sum 'Sc1 Al1 Zn1 Ag1' _cell_volume 66.34362123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 -0.50000000 1.50000000 -0.50000000 1 " Ni4MoPd,agm001181755,0.2337572988410086,255.67989459508416,218.7794173425729,0.003902869521765,"# generated using pymatgen data_Ni4MoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62853567 _cell_length_b 4.62853567 _cell_length_c 4.62853567 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni4MoPd _chemical_formula_sum 'Ni4 Mo1 Pd1' _cell_volume 70.11579235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87426290 1.62475430 -0.37524570 1 Ni Ni1 1 -0.37524570 1.12573710 -0.37524570 1 Ni Ni2 1 -0.37524570 1.62475430 -0.87426290 1 Ni Ni3 1 -0.37524570 1.62475430 -0.37524570 1 Mo Mo4 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " ZnRuTaOs,agm001310872,0.3792881383027626,204.7863654879401,178.9384058597451,0.5545344267965845,"# generated using pymatgen data_TaZnOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34263117 _cell_length_b 4.34263117 _cell_length_c 4.34263117 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnOsRu _chemical_formula_sum 'Ta1 Zn1 Os1 Ru1' _cell_volume 57.90870298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.50000000 1.50000000 -0.50000000 1 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " NbMoWOs,agm001391105,0.8822090325024621,200.6097372768388,177.26983333307572,10.53407696655239,"# generated using pymatgen data_NbMoOsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44602142 _cell_length_b 4.44602142 _cell_length_c 4.44602142 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoOsW _chemical_formula_sum 'Nb1 Mo1 Os1 W1' _cell_volume 62.14406450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.75000000 0.75000000 0.75000000 1 Os Os2 1 0.25000000 0.25000000 0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " HScRh2Pd,agm001618834,0.4487754231328881,369.99744705673913,248.592453593061,1.933939755875691,"# generated using pymatgen data_ScHPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94942731 _cell_length_b 3.94942731 _cell_length_c 3.93573070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScHPdRh2 _chemical_formula_sum 'Sc1 H1 Pd1 Rh2' _cell_volume 61.38943322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.50000010 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " RuOsPt,agm003159898,0.4524321625146259,242.1553016490196,222.8277682568853,1.7948835067286564,"# generated using pymatgen data_OsRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09262257 _cell_length_b 6.09262257 _cell_length_c 6.09262257 _cell_angle_alpha 36.58374815 _cell_angle_beta 25.64494816 _cell_angle_gamma 25.64494816 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRuPt _chemical_formula_sum 'Os1 Ru1 Pt1' _cell_volume 42.30482709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99259559 0.99259559 1 Ru Ru1 1 0.00000000 0.34162257 0.34162257 1 Pt Pt2 1 0.00000000 0.66578165 0.66578165 1 " ScCuPt2,agm002313986,0.1705427100164168,203.7565808886113,163.69742797909336,2.0921089518893287e-07,"# generated using pymatgen data_ScCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68521723 _cell_length_b 4.68521723 _cell_length_c 4.68521723 _cell_angle_alpha 74.19756827 _cell_angle_beta 50.49388702 _cell_angle_gamma 50.49388702 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuPt2 _chemical_formula_sum 'Sc1 Cu1 Pt2' _cell_volume 59.69148068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.50000000 0.75000000 0.25000000 1 Pt Pt3 1 0.50000000 0.25000000 -0.25000000 1 " Sc2ZnTc,agm002733398,0.3947625342024546,231.31627895430933,187.2075330514218,0.739964962245496,"# generated using pymatgen data_Sc2ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57465231 _cell_length_b 4.57465231 _cell_length_c 4.57465231 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnTc _chemical_formula_sum 'Sc2 Zn1 Tc1' _cell_volume 67.69541840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " P2CuZr,agm002177741,0.4425005745593857,314.54851192152563,260.47206472851553,1.8909262410840948,"# generated using pymatgen data_ZrCuP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57967744 _cell_length_b 3.57967744 _cell_length_c 9.15971800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuP2 _chemical_formula_sum 'Zr2 Cu2 P4' _cell_volume 117.37345576 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.21951488 1 Zr Zr1 1 0.00000000 0.50000000 0.78048508 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 P P4 1 0.50000000 0.00000000 0.67311970 1 P P5 1 0.00000000 0.50000000 0.32688030 1 P P6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.50000000 0.50000000 0.00000000 1 " Sc2RhAg,agm002184061,0.315217999498419,202.21886401171,155.92003964272052,0.1209936461577131,"# generated using pymatgen data_Sc2AgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64144467 _cell_length_b 4.64144467 _cell_length_c 4.64144467 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AgRh _chemical_formula_sum 'Sc2 Ag1 Rh1' _cell_volume 70.70408959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " P2Ni2Y,agm002349677,0.2355034815487371,314.3442669007917,257.9945967038271,0.0052464044191373,"# generated using pymatgen data_Y(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37686133 _cell_length_b 5.37686133 _cell_length_c 5.37686133 _cell_angle_alpha 60.54024848 _cell_angle_beta 41.76302164 _cell_angle_gamma 41.76302164 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(NiP)2 _chemical_formula_sum 'Y1 Ni2 P2' _cell_volume 68.22647530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000017 0.75000017 1 Ni Ni2 1 0.50000000 0.75000017 0.25000017 1 P P3 1 0.00000000 0.62400237 0.62400237 1 P P4 1 0.00000000 0.37599784 0.37599784 1 " Sc2RhCd,agm003191976,0.4175270572797067,200.42728299768805,158.77759347038597,0.8585783079467375,"# generated using pymatgen data_Sc2CdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21080600 _cell_length_b 3.21080600 _cell_length_c 7.28656460 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdRh _chemical_formula_sum 'Sc2 Cd1 Rh1' _cell_volume 75.11919926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71553251 1 Sc Sc1 1 0.00000000 0.00000000 0.28446740 1 Cd Cd2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999996 1 " HMn,agm001192157,0.7080882016263207,438.32421950032585,277.66085859830383,10.367078267620156,"# generated using pymatgen data_MnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57886700 _cell_length_b 2.57886700 _cell_length_c 2.57886700 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnH _chemical_formula_sum 'Mn1 H1' _cell_volume 12.12751540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.50000000 1.50000000 -0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 " HVGaNb2,agm001613483,0.8431641644953697,268.642981862277,176.95122183613682,9.730970124484957,"# generated using pymatgen data_Nb2VGaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19609903 _cell_length_b 4.19609903 _cell_length_c 3.66788150 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VGaH _chemical_formula_sum 'Nb2 V1 Ga1 H1' _cell_volume 64.58129580 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.00000000 0.00000000 0.49999989 1 Ga Ga3 1 0.50000000 0.50000000 0.49999989 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " VNb2Rh,agm001149800,0.7438905788780701,219.14133855544915,169.86971613590893,7.111696825650712,"# generated using pymatgen data_Nb2VRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13501459 _cell_length_b 3.13501459 _cell_length_c 6.26598188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VRh _chemical_formula_sum 'Nb2 V1 Rh1' _cell_volume 61.58405292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75929262 1 Nb Nb1 1 0.00000000 0.00000000 0.24070733 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999995 1 " Al3Ag,agm003190310,0.3841242611662216,302.52303013328486,244.2945330556536,0.8196685576510554,"# generated using pymatgen data_Al3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11437204 _cell_length_b 9.11437146 _cell_length_c 9.11437204 _cell_angle_alpha 18.27277368 _cell_angle_beta 18.27275739 _cell_angle_gamma 18.27277368 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ag _chemical_formula_sum 'Al3 Ag1' _cell_volume 65.00770195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25074579 0.25074716 0.25074579 1 Al Al1 1 0.49999902 0.50000175 0.49999902 1 Al Al2 1 0.74925229 0.74925637 0.74925229 1 Ag Ag3 1 0.00000000 0.00000000 0.00000000 1 " BeMnRu,agm003161673,0.3063571003452441,354.38829361375315,276.531476223716,0.1652173909842275,"# generated using pymatgen data_MnBeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63295962 _cell_length_b 4.63295962 _cell_length_c 4.63295962 _cell_angle_alpha 49.27044641 _cell_angle_beta 34.28511318 _cell_angle_gamma 34.28511318 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBeRu _chemical_formula_sum 'Mn1 Be1 Ru1' _cell_volume 31.41217304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34159136 0.34159136 1 Be Be1 1 0.00000000 0.99402150 0.99402150 1 Ru Ru2 1 0.00000000 0.66446130 0.66446130 1 " V3Cr2Fe,agm003439816,0.3606017330714157,343.6373239952083,304.3947374169443,0.6766764256696505,"# generated using pymatgen data_V3Cr2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85861105 _cell_length_b 2.85861105 _cell_length_c 8.59679247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Cr2Fe _chemical_formula_sum 'V3 Cr2 Fe1' _cell_volume 70.25004037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66697169 1 V V2 1 0.00000000 0.00000000 0.33302815 1 Cr Cr3 1 0.50000000 0.50000000 0.83077090 1 Cr Cr4 1 0.50000000 0.50000000 0.16922894 1 Fe Fe5 1 0.50000000 0.50000000 0.49999993 1 " Sc2ZnTc,agm003166184,0.6868151141157693,194.42958475005685,144.42852860370112,4.982715963018112,"# generated using pymatgen data_Sc2ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27773686 _cell_length_b 3.27773686 _cell_length_c 6.42160439 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnTc _chemical_formula_sum 'Sc2 Zn1 Tc1' _cell_volume 68.99088503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76813565 1 Sc Sc1 1 0.00000000 0.00000000 0.23186456 1 Zn Zn2 1 0.50000000 0.50000000 0.50000010 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " CaScRh2,agm003191811,0.1154939542801257,252.8938033303481,201.46101619246065,5.8381227529059e-59,"# generated using pymatgen data_CaScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23568156 _cell_length_b 3.23568156 _cell_length_c 6.72012231 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScRh2 _chemical_formula_sum 'Ca1 Sc1 Rh2' _cell_volume 70.35722874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77893552 1 Rh Rh3 1 0.00000000 0.00000000 0.22106453 1 " ScZn4Pd,agm001184708,0.7665407745799436,162.97456460700835,125.62199016438568,5.630885450113171,"# generated using pymatgen data_ScZn4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99499130 _cell_length_b 4.99499130 _cell_length_c 4.99499130 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn4Pd _chemical_formula_sum 'Sc1 Zn4 Pd1' _cell_volume 88.12298711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Zn Zn1 1 -0.87601280 1.62533760 -0.37466240 1 Zn Zn2 1 -0.37466240 1.12398720 -0.37466240 1 Zn Zn3 1 -0.37466240 1.62533760 -0.87601280 1 Zn Zn4 1 -0.37466240 1.62533760 -0.37466240 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " Sc2AsTe,agm005114971,0.1903616161836118,253.49268433368857,214.897383538994,2.578424890910751e-05,"# generated using pymatgen data_Sc2TeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15348977 _cell_length_b 7.15348984 _cell_length_c 7.15348977 _cell_angle_alpha 31.48788127 _cell_angle_beta 31.48792960 _cell_angle_gamma 31.48788127 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TeAs _chemical_formula_sum 'Sc2 Te1 As1' _cell_volume 88.66077589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92893368 0.92893071 0.92893368 1 Sc Sc1 1 0.73866216 0.73865980 0.73866216 1 Te Te2 1 0.50117563 0.50117403 0.50117563 1 As As3 1 0.33122870 0.33122764 0.33122870 1 " Ti2RhOs,agm001116636,0.553465100334794,232.38056590616767,192.29746238197816,3.484552828794027,"# generated using pymatgen data_Ti2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07970181 _cell_length_b 3.07970181 _cell_length_c 6.06794572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2OsRh _chemical_formula_sum 'Ti2 Os1 Rh1' _cell_volume 57.55181503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75182411 1 Ti Ti1 1 0.00000000 0.00000000 0.24817609 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 " OCa3Cd,agm002565225,0.3378284065868309,177.723092989035,126.70983687365644,0.1750549578137383,"# generated using pymatgen data_Ca3CdO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82450490 _cell_length_b 4.82450490 _cell_length_c 4.82450490 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3CdO _chemical_formula_sum 'Ca3 Cd1 O1' _cell_volume 112.29444076 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.50000000 1 Ca Ca2 1 0.50000000 0.00000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " RuWOs2,agm003183839,0.5695828782702049,217.28734093901065,205.61053652232204,4.090821398808102,"# generated using pymatgen data_Os2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84289547 _cell_length_b 3.84289547 _cell_length_c 3.84702658 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os2RuW _chemical_formula_sum 'Os2 Ru1 W1' _cell_volume 56.81229459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Os Os1 1 0.50000000 0.00000000 0.00000000 1 Ru Ru2 1 0.50000000 0.50000000 0.50000010 1 W W3 1 0.00000000 0.00000000 0.50000010 1 " Al2NiRu,agm003186215,0.1185409253485332,355.93100263059245,304.7746461794264,1.8336961973854626e-43,"# generated using pymatgen data_Al2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07093539 _cell_length_b 4.07093539 _cell_length_c 3.00704528 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2NiRu _chemical_formula_sum 'Al2 Ni1 Ru1' _cell_volume 49.83430290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.50000000 0.50000000 0.50000027 1 Ru Ru3 1 0.00000000 0.00000000 0.50000027 1 " MoRu3,agm003165032,0.5717350735130282,262.8925838759186,248.57031780347532,5.0073607353013525,"# generated using pymatgen data_MoRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73674206 _cell_length_b 4.30969278 _cell_length_c 4.68815684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu3 _chemical_formula_sum 'Mo1 Ru3' _cell_volume 55.29454786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00092555 1 Ru Ru1 1 0.00000000 0.50000006 0.33897643 1 Ru Ru2 1 0.50000000 0.00000000 0.49199950 1 Ru Ru3 1 0.50000000 0.50000006 0.83471763 1 " CuY2Ru,agm002268056,0.2626112501036505,183.1125103835184,162.4903687245846,0.0172916941642239,"# generated using pymatgen data_Y2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78764091 _cell_length_b 4.78764091 _cell_length_c 4.78764091 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CuRu _chemical_formula_sum 'Y2 Cu1 Ru1' _cell_volume 77.59785394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Zr3Bi,agm001829454,1.0273763493081074,140.63457396147842,101.04562934434388,7.892405629361722,"# generated using pymatgen data_Zr3Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66791555 _cell_length_b 4.66791555 _cell_length_c 4.05288500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Bi _chemical_formula_sum 'Zr3 Bi1' _cell_volume 88.31007650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000012 1 Zr Zr1 1 0.00000000 0.50000000 0.50000012 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Bi Bi3 1 0.50000000 0.50000000 0.00000000 1 " LiAl2Tc,agm003169085,0.3896228652544838,283.1248866544512,199.47278400477853,0.7302189731492866,"# generated using pymatgen data_LiAl2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14544679 _cell_length_b 3.14544679 _cell_length_c 5.77532654 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Tc _chemical_formula_sum 'Li1 Al2 Tc1' _cell_volume 57.14013078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73256255 1 Al Al2 1 0.00000000 0.00000000 0.26743762 1 Tc Tc3 1 0.50000000 0.50000000 0.50000005 1 " Re2Sc4Tc6,subst94319,0.9547313066022382,202.55881885121687,167.28276515512462,11.497348348600031,"# generated using pymatgen data_Sc2ReTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21527246 _cell_length_b 5.21527246 _cell_length_c 8.43998251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ReTc3 _chemical_formula_sum 'Sc4 Re2 Tc6' _cell_volume 198.80448709 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.43794878 1 Sc Sc1 1 0.66666600 0.33333300 0.56205122 1 Sc Sc2 1 0.66666700 0.33333300 0.93794878 1 Sc Sc3 1 0.33333400 0.66666700 0.06205122 1 Re Re4 1 1.00000000 0.99999900 1.00000000 1 Re Re5 1 0.99999900 0.99999900 0.50000000 1 Tc Tc6 1 0.17227266 0.34454533 0.75000000 1 Tc Tc7 1 0.17227166 0.82772834 0.75000000 1 Tc Tc8 1 0.34454433 0.17227266 0.25000000 1 Tc Tc9 1 0.82772734 0.65545467 0.25000000 1 Tc Tc10 1 0.65545567 0.82772834 0.75000000 1 Tc Tc11 1 0.82772734 0.17227166 0.25000000 1 " CTi2In,agm003614525,0.169946968416775,464.4691627058728,342.923558677262,3.659196228564189e-07,"# generated using pymatgen data_Ti2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24151038 _cell_length_b 7.24150985 _cell_length_c 7.24151038 _cell_angle_alpha 24.80052396 _cell_angle_beta 24.80055303 _cell_angle_gamma 24.80052396 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InC _chemical_formula_sum 'Ti2 In1 C1' _cell_volume 58.76574302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28086749 0.28086749 0.28086749 1 Ti Ti1 1 0.71913285 0.71913285 0.71913285 1 In In2 1 0.50000017 0.50000017 0.50000017 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " NSc3Sn,agm002164867,0.3319138752456708,358.6419194566539,290.93545870522433,0.3493247893314338,"# generated using pymatgen data_Sc3SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40560558 _cell_length_b 4.40560558 _cell_length_c 4.40560558 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3SnN _chemical_formula_sum 'Sc3 Sn1 N1' _cell_volume 85.50998706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.00000000 1 Sc Sc1 1 0.50000000 0.00000000 0.50000000 1 Sc Sc2 1 0.00000000 0.50000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " Tc4TiY,subst1336506,1.6331938079432309,173.28103957430145,138.00595603502947,19.47018278409705,"# generated using pymatgen data_YTiTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21096424 _cell_length_b 5.21096424 _cell_length_c 5.21096424 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiTc4 _chemical_formula_sum 'Y1 Ti1 Tc4' _cell_volume 100.05511179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.62444204 0.62444104 0.12667689 1 Tc Tc2 1 0.62444204 0.12667689 0.62444104 1 Tc Tc3 1 0.62444204 0.62444104 0.62444104 1 Tc Tc4 1 0.12667789 0.62444104 0.62444104 1 Ti Ti5 1 0.25000000 0.25000000 0.25000000 1 " CuZr2In,agm003177359,0.567767407109897,167.75126613863185,132.81422350808032,2.6254486117369207,"# generated using pymatgen data_Zr2InCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07875988 _cell_length_b 3.07875988 _cell_length_c 7.97849539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InCu _chemical_formula_sum 'Zr2 In1 Cu1' _cell_volume 75.62626195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77675488 1 Zr Zr1 1 0.00000000 0.00000000 0.22324520 1 In In2 1 0.50000000 0.50000000 0.50000004 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " SbTi3,subst1306345,0.9633297589140768,197.0576975016736,72.53230320897158,5.112269103837376,"# generated using pymatgen data_Ti3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10095005 _cell_length_b 4.10003075 _cell_length_c 4.09554300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Sb _chemical_formula_sum 'Ti3 Sb1' _cell_volume 68.86254716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.50000000 0.41666114 1 Ti Ti1 1 0.00000000 0.00000000 0.91664623 1 Ti Ti2 1 0.50000000 0.00000000 0.41666600 1 Ti Ti3 1 0.50000000 0.50000000 0.91669364 1 " LiAlScRh,agm001378854,0.445690715440941,299.49234952667234,234.7544686850896,1.765245659026238,"# generated using pymatgen data_LiScAlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40646672 _cell_length_b 4.40646672 _cell_length_c 4.40646672 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScAlRh _chemical_formula_sum 'Li1 Sc1 Al1 Rh1' _cell_volume 60.50015479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " HVRu2Rh,agm001630063,0.4524416041516051,368.8337073605031,256.23417257364395,2.0707745812043115,"# generated using pymatgen data_VHRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82287246 _cell_length_b 3.82287246 _cell_length_c 3.78866158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VHRu2Rh _chemical_formula_sum 'V1 H1 Ru2 Rh1' _cell_volume 55.36884100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.49999980 1 " Ti2ZrRh3,agm003435967,0.536369726769953,211.3209141505633,182.4476359143844,2.957978556365488,"# generated using pymatgen data_ZrTi2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01222325 _cell_length_b 3.01222325 _cell_length_c 10.15257497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Rh3 _chemical_formula_sum 'Zr1 Ti2 Rh3' _cell_volume 92.11927650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 Ti Ti1 1 0.50000000 0.50000000 0.84156808 1 Ti Ti2 1 0.50000000 0.50000000 0.15843198 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.69939919 1 Rh Rh5 1 0.00000000 0.00000000 0.30060090 1 " TcW2,agm003158383,1.3852985288415722,171.02228760190815,143.44788386834125,16.740570889918352,"# generated using pymatgen data_TcW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38599374 _cell_length_b 4.38599221 _cell_length_c 2.74282066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcW2 _chemical_formula_sum 'Tc1 W2' _cell_volume 45.69449240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.66666672 0.33333345 0.33842945 1 W W2 1 0.33333351 0.66666701 0.66157103 1 " OAlCa3,agm002231103,0.2779996589557186,278.657869822584,236.95459992641904,0.051141511287737,"# generated using pymatgen data_Ca3AlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78215591 _cell_length_b 4.78215591 _cell_length_c 4.78215591 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3AlO _chemical_formula_sum 'Ca3 Al1 O1' _cell_volume 109.36319599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.50000000 1 Ca Ca1 1 0.00000000 0.50000000 0.50000000 1 Ca Ca2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " MoRu2Ir,agm003179951,0.6514954888751435,234.4312292867889,224.76343109069444,6.69238145847689,"# generated using pymatgen data_MoIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67376232 _cell_length_b 4.67376232 _cell_length_c 4.67376232 _cell_angle_alpha 70.91550005 _cell_angle_beta 48.43409320 _cell_angle_gamma 48.43409320 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoIrRu2 _chemical_formula_sum 'Mo1 Ir1 Ru2' _cell_volume 55.96977730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.00000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.25000000 0.75000000 1 Ru Ru3 1 0.50000000 0.75000000 0.25000000 1 " LiAl2Co,agm002157182,0.2958488029729011,338.53038741727045,279.12717119290164,0.1184726190677062,"# generated using pymatgen data_LiAl2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10458079 _cell_length_b 4.10458079 _cell_length_c 4.10458079 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Co _chemical_formula_sum 'Li1 Al2 Co1' _cell_volume 48.89803730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Co Co3 1 -0.50000000 1.50000000 -0.50000000 1 " HY,agm002154211,0.2179976527099786,517.018420607134,207.50684767293345,0.0009450317153073,"# generated using pymatgen data_YH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64697449 _cell_length_b 3.64697449 _cell_length_c 4.99283207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YH _chemical_formula_sum 'Y2 H2' _cell_volume 66.40677812 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.50000000 0.00000000 0.50000022 1 H H2 1 0.00000000 0.00000000 0.25000007 1 H H3 1 0.00000000 0.00000000 0.75000029 1 " ScZnIn2,agm003186995,0.2481288742823692,193.3041865570431,159.65074331206625,0.0075941927574867,"# generated using pymatgen data_ScZnIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31581850 _cell_length_b 4.31581850 _cell_length_c 4.24627340 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnIn2 _chemical_formula_sum 'Sc1 Zn1 In2' _cell_volume 79.09231668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Zn Zn1 1 0.00000000 0.00000000 0.49999990 1 In In2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.00000000 0.00000000 1 " HCrMn2Rh,subst1101807,0.8432383103629837,312.8112489667976,248.1854828270828,13.584347670339172,"# generated using pymatgen data_Mn2CrHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60558130 _cell_length_b 3.60558130 _cell_length_c 3.64726486 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CrHRh _chemical_formula_sum 'Mn2 Cr1 H1 Rh1' _cell_volume 47.41523293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MoPd6Ag,agm003774716,0.2196346217284028,209.21646431147295,189.71020948627287,0.0010126359397949,"# generated using pymatgen data_AgMoPd6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89880622 _cell_length_b 3.89880622 _cell_length_c 7.76857413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgMoPd6 _chemical_formula_sum 'Ag1 Mo1 Pd6' _cell_volume 118.08768645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 0.49999995 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999995 1 Pd Pd4 1 0.50000000 0.00000000 0.26067621 1 Pd Pd5 1 0.50000000 0.00000000 0.73932369 1 Pd Pd6 1 0.00000000 0.50000000 0.26067621 1 Pd Pd7 1 0.00000000 0.50000000 0.73932369 1 " MgAl2,agm003273456,0.6046418215779196,248.0821192086948,191.36883647022904,4.622034531799774,"# generated using pymatgen data_MgAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59075146 _cell_length_b 4.59074985 _cell_length_c 3.03707131 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl2 _chemical_formula_sum 'Mg1 Al2' _cell_volume 55.43103389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.50000000 1 Al Al1 1 0.66666672 0.33333345 0.00000000 1 Al Al2 1 0.33333351 0.66666701 0.00000000 1 " CPZr2,agm002140440,0.5102652475687427,433.3531305177956,340.03807537239425,4.582234257431627,"# generated using pymatgen data_Zr2PC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41619290 _cell_length_b 3.41619170 _cell_length_c 12.16986608 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2PC _chemical_formula_sum 'Zr4 P2 C2' _cell_volume 122.99883552 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.60432388 1 Zr Zr1 1 0.33333351 0.66666701 0.10432390 1 Zr Zr2 1 0.33333351 0.66666701 0.39567604 1 Zr Zr3 1 0.66666672 0.33333345 0.89567598 1 P P4 1 0.33333351 0.66666701 0.74999992 1 P P5 1 0.66666672 0.33333345 0.24999997 1 C C6 1 0.00000000 0.00000000 0.49999994 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " LiScYRu,agm001308166,0.33694324866967,249.50741635516647,184.2012441232832,0.2492948238608601,"# generated using pymatgen data_LiYScRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71501464 _cell_length_b 4.71501464 _cell_length_c 4.71501464 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYScRu _chemical_formula_sum 'Li1 Y1 Sc1 Ru1' _cell_volume 74.11978278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Ga3Zr,agm001280736,0.3078921385299251,204.9770419485887,172.11115213649518,0.1077282712342897,"# generated using pymatgen data_ZrGa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27663053 _cell_length_b 5.27663053 _cell_length_c 5.27663053 _cell_angle_alpha 62.44992010 _cell_angle_beta 43.00771450 _cell_angle_gamma 43.00771450 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGa3 _chemical_formula_sum 'Zr1 Ga3' _cell_volume 67.52518949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.50000000 0.24999991 0.74999991 1 Ga Ga2 1 0.50000000 0.74999991 0.24999991 1 Ga Ga3 1 0.00000000 0.49999996 0.49999996 1 " C2Zr3,agm003194976,0.221146143312041,452.8788299755078,309.2204086085074,0.0019063050833688,"# generated using pymatgen data_Zr3C2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25283550 _cell_length_b 8.25283680 _cell_length_c 8.25283550 _cell_angle_alpha 23.17019492 _cell_angle_beta 23.17017850 _cell_angle_gamma 23.17019492 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3C2 _chemical_formula_sum 'Zr3 C2' _cell_volume 76.38799851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22637162 0.22637064 0.22637162 1 Zr Zr2 1 0.77362968 0.77362634 0.77362968 1 C C3 1 0.60861200 0.60860937 0.60861200 1 C C4 1 0.39138934 0.39138765 0.39138934 1 " HCr3Ru,subst621729,1.0600002803456987,272.2670641562893,214.3135963566704,17.508484198806222,"# generated using pymatgen data_Cr3HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67117341 _cell_length_b 3.67117341 _cell_length_c 3.67117341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3HRu _chemical_formula_sum 'Cr3 Ru1 H1' _cell_volume 49.47829178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 0.00000000 0.50000000 0.00000000 1 Cr Cr3 1 0.00000000 0.00000000 0.50000000 1 Cr Cr4 1 0.50000000 0.00000000 0.00000000 1 " AlTi2Ga,agm001197799,0.3738512646209068,283.73711073672246,242.13173304169405,0.6846814490314446,"# generated using pymatgen data_Ti2AlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92481157 _cell_length_b 3.92481157 _cell_length_c 3.99700063 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlGa _chemical_formula_sum 'Ti2 Al1 Ga1' _cell_volume 61.57038085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.50000000 0.50000000 0.50000020 1 Ga Ga3 1 0.00000000 0.00000000 0.50000020 1 " TcRh6Pd,agm003774976,0.4247866451279135,255.03855869317456,244.27227776697012,1.4423845833785622,"# generated using pymatgen data_TcPdRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79786514 _cell_length_b 3.79786514 _cell_length_c 7.58724204 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPdRh6 _chemical_formula_sum 'Tc1 Pd1 Rh6' _cell_volume 109.43670695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.25692171 1 Rh Rh5 1 0.50000000 0.00000000 0.74307829 1 Rh Rh6 1 0.00000000 0.50000000 0.25692171 1 Rh Rh7 1 0.00000000 0.50000000 0.74307829 1 " Al5RhHf,agm002196480,0.2916414486505584,289.7721076579048,227.50322799111748,0.0833263821890235,"# generated using pymatgen data_HfAl5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15381036 _cell_length_b 4.15381036 _cell_length_c 6.70640576 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl5Rh _chemical_formula_sum 'Hf1 Al5 Rh1' _cell_volume 115.71326744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.29534431 1 Al Al2 1 0.00000000 0.50000000 0.70465588 1 Al Al3 1 0.50000000 0.00000000 0.29534431 1 Al Al4 1 0.50000000 0.00000000 0.70465588 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Rh Rh6 1 0.00000000 0.00000000 0.50000006 1 " AlScCuAg,agm001340181,0.3313024822640006,210.26860341532736,146.91092258176135,0.1739188164584058,"# generated using pymatgen data_ScAlCuAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48093698 _cell_length_b 4.48093698 _cell_length_c 4.48093698 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlCuAg _chemical_formula_sum 'Sc1 Al1 Cu1 Ag1' _cell_volume 63.61968432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Ag Ag3 1 -0.25000000 0.75000000 -0.25000000 1 " NbS2,subst36148,12.174113290183728,73.04153137539895,21.14319918272765,25.368153339808497,"# generated using pymatgen data_NbS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40188032 _cell_length_b 6.40188032 _cell_length_c 6.40188032 _cell_angle_alpha 30.05903983 _cell_angle_beta 30.05903983 _cell_angle_gamma 30.05903983 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbS2 _chemical_formula_sum 'Nb1 S2' _cell_volume 58.31441636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 S S1 1 0.75148382 0.75148382 0.75148382 1 S S2 1 0.24851618 0.24851618 0.24851618 1 " ScNiZrOs,agm001357642,0.2824206116799553,216.57331412993005,188.8543092776732,0.0488032255365865,"# generated using pymatgen data_ZrScNiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50718155 _cell_length_b 4.50718155 _cell_length_c 4.50718155 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScNiOs _chemical_formula_sum 'Zr1 Sc1 Ni1 Os1' _cell_volume 64.74409404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " OInLa3,agm002300303,0.3448382296645313,201.60632405247253,151.35961439516672,0.2444937165660526,"# generated using pymatgen data_La3InO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00658631 _cell_length_b 5.00658631 _cell_length_c 5.00658631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3InO _chemical_formula_sum 'La3 In1 O1' _cell_volume 125.49462459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 La La1 1 0.00000000 0.50000000 0.50000000 1 La La2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " CMgTi2,agm002140173,0.2586670190349797,410.8746727891748,303.8359655077087,0.0263800290087513,"# generated using pymatgen data_MgTi2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07458784 _cell_length_b 3.07458677 _cell_length_c 14.80126266 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2C _chemical_formula_sum 'Mg2 Ti4 C2' _cell_volume 121.17220373 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000008 1 Mg Mg1 1 0.66666672 0.33333345 0.25000002 1 Ti Ti2 1 0.33333351 0.66666701 0.42473796 1 Ti Ti3 1 0.66666672 0.33333345 0.57526215 1 Ti Ti4 1 0.66666672 0.33333345 0.92473802 1 Ti Ti5 1 0.33333351 0.66666701 0.07526209 1 C C6 1 0.00000000 0.00000000 0.50000004 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " Si3RhBa,agm002241029,0.4283692549208236,297.22498137936225,251.129749238992,1.5511155850935627,"# generated using pymatgen data_BaSi3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90371402 _cell_length_b 5.90371402 _cell_length_c 5.90371402 _cell_angle_alpha 62.31612873 _cell_angle_beta 42.92074402 _cell_angle_gamma 42.92074402 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSi3Rh _chemical_formula_sum 'Ba1 Si3 Rh1' _cell_volume 94.27653233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00287242 0.00287242 1 Si Si1 1 0.50000000 0.25852003 -0.24147997 1 Si Si2 1 -0.50000000 0.75852003 0.25852003 1 Si Si3 1 0.00000000 0.40556399 0.40556399 1 Rh Rh4 1 0.00000000 0.65317396 0.65317396 1 " MgTiRh2,agm002375752,0.197051540795546,208.56682863981035,153.75420961669565,5.455168774746832e-05,"# generated using pymatgen data_MgTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28223426 _cell_length_b 4.28223426 _cell_length_c 3.12624512 _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 57.32761468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000027 1 Rh Rh3 1 0.50000000 0.00000000 0.50000027 1 " CaCdHg2,agm002656453,0.5467211949297315,108.34594569629648,75.40255187359348,1.3124474003837308,"# generated using pymatgen data_CaCdHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04531504 _cell_length_b 5.04531504 _cell_length_c 5.04531504 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCdHg2 _chemical_formula_sum 'Ca1 Cd1 Hg2' _cell_volume 90.81338632 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " TiMoRhTa,agm001294090,0.1908261233085438,275.3956370396118,249.32357393944733,3.2427188912745656e-05,"# generated using pymatgen data_TaTiMoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42546333 _cell_length_b 4.42546333 _cell_length_c 4.42546333 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiMoRh _chemical_formula_sum 'Ta1 Ti1 Mo1 Rh1' _cell_volume 61.28599522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " PNi5Zn,agm002178696,0.1679440667319529,281.1234836777502,239.9932531861137,1.359962776157064e-07,"# generated using pymatgen data_ZnNi5P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56449217 _cell_length_b 3.56449217 _cell_length_c 6.14052570 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNi5P _chemical_formula_sum 'Zn1 Ni5 P1' _cell_volume 78.01909041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.50000000 0.28942301 1 Ni Ni2 1 0.00000000 0.50000000 0.71057722 1 Ni Ni3 1 0.50000000 0.00000000 0.28942301 1 Ni Ni4 1 0.50000000 0.00000000 0.71057722 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.00000000 0.00000000 0.50000012 1 " MnOs,agm002288761,0.442190369444384,319.38647465387,289.79753236116306,2.094005598103092,"# generated using pymatgen data_MnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62829090 _cell_length_b 4.12703962 _cell_length_c 4.48868193 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnOs _chemical_formula_sum 'Mn2 Os2' _cell_volume 48.68900524 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.24999997 0.33794832 1 Mn Mn1 1 0.50000000 0.74999984 0.66205150 1 Os Os2 1 0.00000000 0.74999984 0.17712645 1 Os Os3 1 0.00000000 0.24999997 0.82287343 1 " BTi3In,agm002138131,0.3066171170514179,330.1831370997848,239.99782458721376,0.1445833218456118,"# generated using pymatgen data_Ti3InB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28605810 _cell_length_b 4.28605810 _cell_length_c 4.28605810 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3InB _chemical_formula_sum 'Ti3 In1 B1' _cell_volume 78.73614749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.50000000 0.50000000 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 B B4 1 0.50000000 0.50000000 0.50000000 1 " Al4V2Lu,agm002196332,0.2613377713938921,328.9035629793394,271.8202549643639,0.0271206147436376,"# generated using pymatgen data_Lu(Al2V)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33953445 _cell_length_b 5.33953445 _cell_length_c 5.33953445 _cell_angle_alpha 122.72583891 _cell_angle_beta 76.72117164 _cell_angle_gamma 76.72117164 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(Al2V)2 _chemical_formula_sum 'Lu1 Al4 V2' _cell_volume 112.40271405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 -0.39393280 0.69696614 0.69696614 1 Al Al2 1 0.39393280 0.30303334 0.30303334 1 Al Al3 1 0.00000000 0.69696614 0.30303334 1 Al Al4 1 0.00000000 0.30303360 -0.30303360 1 V V5 1 0.50000000 0.24999987 -0.25000013 1 V V6 1 -0.50000000 0.74999987 0.24999987 1 " Ni2TcPd,agm001135188,0.2954612554916324,267.5867827844717,246.3966303112609,0.1031231768292025,"# generated using pymatgen data_TcNi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61158319 _cell_length_b 2.61158319 _cell_length_c 7.21630316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNi2Pd _chemical_formula_sum 'Tc1 Ni2 Pd1' _cell_volume 49.21783410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Ni Ni1 1 0.00000000 0.00000000 0.74137716 1 Ni Ni2 1 0.00000000 0.00000000 0.25862295 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " ZnOs3,agm003165484,0.4089894302330006,204.36921029123425,190.07674837063524,0.9172315300608452,"# generated using pymatgen data_ZnOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72968284 _cell_length_b 2.72968189 _cell_length_c 8.57842140 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnOs3 _chemical_formula_sum 'Zn1 Os3' _cell_volume 55.35567933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000003 1 Os Os1 1 0.00000000 0.00000000 0.75602327 1 Os Os2 1 0.00000000 0.00000000 0.24397676 1 Os Os3 1 0.33333351 0.66666701 0.00000000 1 " Al2TiHf,agm001196563,0.4881479766466711,245.2734675774921,187.024821093795,2.110458710211399,"# generated using pymatgen data_HfTiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07103911 _cell_length_b 4.07103911 _cell_length_c 4.11408221 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiAl2 _chemical_formula_sum 'Hf1 Ti1 Al2' _cell_volume 68.18416322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.00000000 0.00000000 1 " YLa,agm003164924,1.023087932856479,105.8942062834902,93.53934384160677,7.176025884580106,"# generated using pymatgen data_LaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60204099 _cell_length_b 3.60204099 _cell_length_c 10.06969651 _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 130.65128438 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12296787 1 La La1 1 0.00000000 0.50000000 0.87703202 1 Y Y2 1 0.50000000 0.00000000 0.61980538 1 Y Y3 1 0.00000000 0.50000000 0.38019454 1 " LiCuPd2,agm002694228,0.1223398742937572,217.91080723715376,156.2081553668511,5.743541352806352e-33,"# generated using pymatgen data_LiCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16086529 _cell_length_b 4.16086529 _cell_length_c 4.16086529 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuPd2 _chemical_formula_sum 'Li1 Cu1 Pd2' _cell_volume 50.93730576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 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 " LiNiGeRh,agm001286779,0.2005429188650483,258.23919568748244,204.36546569975368,0.0001200564610262,"# generated using pymatgen data_LiNiGeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05327631 _cell_length_b 4.05327631 _cell_length_c 4.05327631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiGeRh _chemical_formula_sum 'Li1 Ni1 Ge1 Rh1' _cell_volume 47.08728334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Zr5Cd,agm003203614,0.8574755308399487,166.24748704381716,138.46750315485087,7.816986487039879,"# generated using pymatgen data_Zr5Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11934936 _cell_length_b 3.11934936 _cell_length_c 13.44873786 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Cd _chemical_formula_sum 'Zr5 Cd1' _cell_volume 130.86079749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66472909 1 Zr Zr1 1 0.50000000 0.50000000 0.83282657 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.16717341 1 Zr Zr4 1 0.00000000 0.00000000 0.33527091 1 Cd Cd5 1 0.50000000 0.50000000 0.50000000 1 " Zr2RuOs,agm001101636,0.1317205174640364,255.1834773091688,237.26987223135896,3.939636554017058e-20,"# generated using pymatgen data_Zr2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58291206 _cell_length_b 4.58291206 _cell_length_c 4.58291206 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2OsRu _chemical_formula_sum 'Zr2 Os1 Ru1' _cell_volume 68.06276288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Ti2GaTa,agm001115710,0.6630911203580527,219.34419155580355,174.13750568920346,5.470933653569488,"# generated using pymatgen data_TaTi2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25463404 _cell_length_b 3.25463404 _cell_length_c 6.10108815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Ga _chemical_formula_sum 'Ta1 Ti2 Ga1' _cell_volume 64.62664705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Ti Ti1 1 0.00000000 0.00000000 0.75240189 1 Ti Ti2 1 0.00000000 0.00000000 0.24759838 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " CrMoRe,agm003159376,0.9583317770297888,249.07406975878723,225.12341949927827,15.48613468517662,"# generated using pymatgen data_CrReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00813074 _cell_length_b 5.00813074 _cell_length_c 5.00813074 _cell_angle_alpha 50.43299514 _cell_angle_beta 35.06607036 _cell_angle_gamma 35.06607036 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrReMo _chemical_formula_sum 'Cr1 Re1 Mo1' _cell_volume 41.25380753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00005491 0.00005491 1 Re Re1 1 0.00000000 0.66190315 0.66190315 1 Mo Mo2 1 0.00000000 0.33823281 0.33823281 1 " HReTc2W,subst1453747,1.047631860893711,260.1859051234774,177.79094742356435,14.348220618569677,"# generated using pymatgen data_ReTc2HW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92008588 _cell_length_b 3.92008588 _cell_length_c 3.92910466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2HW _chemical_formula_sum 'Re1 Tc2 H1 W1' _cell_volume 60.37883924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Mo3Re,agm003165288,0.9346390663142756,224.0159201671202,202.3589172773181,13.332151679131975,"# generated using pymatgen data_ReMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16497727 _cell_length_b 5.16497429 _cell_length_c 5.16497727 _cell_angle_alpha 117.01678607 _cell_angle_beta 117.01684326 _cell_angle_gamma 117.01678607 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo3 _chemical_formula_sum 'Re1 Mo3' _cell_volume 60.61031364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000620 0.75000620 0.75000620 1 Mo Mo1 1 0.24999881 -0.25000191 0.24999881 1 Mo Mo2 1 0.24999858 0.24999877 -0.25000165 1 Mo Mo3 1 -0.25000165 0.24999877 0.24999858 1 " Al2TiV,agm003161936,0.3665336541781247,315.2258239624472,271.5846682941302,0.6745085073255067,"# generated using pymatgen data_TiAl2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71592741 _cell_length_b 2.71592741 _cell_length_c 8.01546496 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2V _chemical_formula_sum 'Ti1 Al2 V1' _cell_volume 59.12416704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.25992791 1 Al Al2 1 0.50000000 0.50000000 0.74007202 1 V V3 1 0.00000000 0.00000000 0.49999997 1 " Si2ScNi2,agm002946456,0.3288503279094536,309.3006049788675,241.09331740287772,0.2685600218949052,"# generated using pymatgen data_Sc(SiNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47338872 _cell_length_b 5.47338872 _cell_length_c 5.47338872 _cell_angle_alpha 58.79247806 _cell_angle_beta 40.61775123 _cell_angle_gamma 40.61775123 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(SiNi)2 _chemical_formula_sum 'Sc1 Si2 Ni2' _cell_volume 68.83846837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.62138909 0.62138909 1 Si Si2 1 0.00000000 0.37861107 0.37861107 1 Ni Ni3 1 -0.50000000 0.75000004 0.25000004 1 Ni Ni4 1 0.50000000 0.25000004 -0.24999996 1 " SiMn2,agm003198164,0.3005620452104091,400.1695689234991,365.1138595412987,0.1813387215891874,"# generated using pymatgen data_Mn2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67561291 _cell_length_b 4.67561291 _cell_length_c 4.67561291 _cell_angle_alpha 48.36894600 _cell_angle_beta 33.67814434 _cell_angle_gamma 33.67814434 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Si _chemical_formula_sum 'Mn2 Si1' _cell_volume 31.29905667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66513209 0.66513209 1 Mn Mn1 1 0.00000000 0.33486801 0.33486801 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 " Mo2Nb4Re6,subst193667,2.3382288601218053,137.49029892452583,85.24002921585856,17.584002476281785,"# generated using pymatgen data_Nb2Re3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20447768 _cell_length_b 5.20447768 _cell_length_c 8.36471969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Re3Mo _chemical_formula_sum 'Nb4 Re6 Mo2' _cell_volume 196.21686155 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666600 0.44266155 1 Nb Nb1 1 0.66666700 0.33333300 0.94266155 1 Nb Nb2 1 0.66666700 0.33333300 0.55733845 1 Nb Nb3 1 0.33333300 0.66666600 0.05733845 1 Re Re4 1 0.65707767 0.82853883 0.75000000 1 Re Re5 1 0.34292233 0.17146117 0.25000000 1 Re Re6 1 0.82853883 0.17146117 0.25000000 1 Re Re7 1 0.17146117 0.34292233 0.75000000 1 Re Re8 1 0.17146117 0.82853883 0.75000000 1 Re Re9 1 0.82853883 0.65707767 0.25000000 1 Mo Mo10 1 0.00000000 1.00000000 0.50000000 1 Mo Mo11 1 1.00000000 1.00000000 1.00000000 1 " Re4Y2,subst9528,0.7231687097037218,167.7595059338964,143.79740211318966,5.615671424492708,"# generated using pymatgen data_YRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37563124 _cell_length_b 5.37563124 _cell_length_c 5.37563124 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YRe2 _chemical_formula_sum 'Y2 Re4' _cell_volume 109.84325924 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.62500000 0.62500000 0.62500000 1 Re Re3 1 0.12500000 0.62500000 0.62500000 1 Re Re4 1 0.62500000 0.12500000 0.62500000 1 Re Re5 1 0.62500000 0.62500000 0.12500000 1 " LiMgCa2,agm003191762,0.230643637653979,227.7551533164751,183.9545345926028,0.0025757717930202,"# generated using pymatgen data_LiCa2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95784652 _cell_length_b 3.95784652 _cell_length_c 7.78787043 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2Mg _chemical_formula_sum 'Li1 Ca2 Mg1' _cell_volume 121.99347842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.00000000 0.00000000 0.74758134 1 Ca Ca2 1 0.00000000 0.00000000 0.25241866 1 Mg Mg3 1 0.50000000 0.50000000 0.50000000 1 " CNiY2Pd,agm001616933,0.3074140697034491,309.40596781818,146.4057207885487,0.0904275418374734,"# generated using pymatgen data_Y2NiPdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91307753 _cell_length_b 4.91307753 _cell_length_c 3.58670873 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2NiPdC _chemical_formula_sum 'Y2 Ni1 Pd1 C1' _cell_volume 86.57716167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.49999973 1 Pd Pd3 1 0.50000000 0.50000000 0.49999973 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Co2Hf4Nb6,subst484503,0.5131892013236999,210.46200740525177,178.05691255348594,2.4501800771015185,"# generated using pymatgen data_Hf2Nb3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44370635 _cell_length_b 5.44370635 _cell_length_c 8.32224863 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Nb3Co _chemical_formula_sum 'Hf4 Nb6 Co2' _cell_volume 213.58005711 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44058026 1 Hf Hf1 1 0.66666700 0.33333300 0.55941974 1 Hf Hf2 1 0.66666700 0.33333300 0.94058026 1 Hf Hf3 1 0.33333300 0.66666700 0.05941974 1 Nb Nb4 1 0.83288169 0.16711831 0.25000000 1 Nb Nb5 1 0.83288169 0.66576439 0.25000000 1 Nb Nb6 1 0.33423561 0.16711831 0.25000000 1 Nb Nb7 1 0.16711831 0.83288169 0.75000000 1 Nb Nb8 1 0.16711831 0.33423561 0.75000000 1 Nb Nb9 1 0.66576439 0.83288169 0.75000000 1 Co Co10 1 0.99999900 1.00000000 0.49999900 1 Co Co11 1 0.99999900 1.00000000 0.00000000 1 " TiTcWRe,agm001294012,0.1726047965144509,296.0456762965208,268.1064236562304,6.240250240990607e-07,"# generated using pymatgen data_TiReTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37272573 _cell_length_b 4.37272573 _cell_length_c 4.37272573 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReTcW _chemical_formula_sum 'Ti1 Re1 Tc1 W1' _cell_volume 59.12099249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " Ti2Zr,subst52955,0.6734745824932545,235.7959763517004,210.2781412845571,6.861448009897585,"# generated using pymatgen data_ZrTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66023314 _cell_length_b 4.66023331 _cell_length_c 2.98116600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99982978 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2 _chemical_formula_sum 'Zr1 Ti2' _cell_volume 56.07029478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00003175 0.00003172 0.00000000 1 Ti Ti1 1 0.66670027 0.33336804 0.50000000 1 Ti Ti2 1 0.33336798 0.66670024 0.50000000 1 " SiScRu2,agm003192967,0.2736172960900063,290.89878292847504,247.26149508285448,0.0442171059520837,"# generated using pymatgen data_ScSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23019551 _cell_length_b 4.23019551 _cell_length_c 3.08656215 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiRu2 _chemical_formula_sum 'Sc1 Si1 Ru2' _cell_volume 55.23265317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " NTi2Au,agm005103756,0.2287534419157273,421.3394775791669,271.4303131957929,0.0032623173703481,"# generated using pymatgen data_Ti2AuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94630597 _cell_length_b 6.94630597 _cell_length_c 6.94630597 _cell_angle_alpha 24.88445639 _cell_angle_beta 24.88445673 _cell_angle_gamma 24.88445639 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AuN _chemical_formula_sum 'Ti2 Au1 N1' _cell_volume 52.20255173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94526217 0.94526217 0.94526217 1 Ti Ti1 1 0.72215345 0.72215345 0.72215345 1 Au Au2 1 0.50057119 0.50057119 0.50057119 1 N N3 1 0.33204172 0.33204172 0.33204172 1 " HPd3Hg,agm002491487,0.314926879008326,470.160170862511,276.1164493577456,0.2126663806664912,"# generated using pymatgen data_HgHPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01718316 _cell_length_b 4.01718316 _cell_length_c 4.01718316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgHPd3 _chemical_formula_sum 'Hg1 H1 Pd3' _cell_volume 64.82833985 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.50000000 0.50000000 0.50000000 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.00000000 0.50000000 1 Pd Pd4 1 0.00000000 0.50000000 0.50000000 1 " BNCoY,agm002200526,0.1652884906100358,536.4021123609971,421.8944969498105,9.668815105836637e-08,"# generated using pymatgen data_YCoBN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44435783 _cell_length_b 3.44435783 _cell_length_c 7.41750380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCoBN _chemical_formula_sum 'Y2 Co2 B2 N2' _cell_volume 87.99830434 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83237658 1 Y Y1 1 0.50000000 0.00000000 0.16762366 1 Co Co2 1 0.00000000 0.00000000 0.50000009 1 Co Co3 1 0.50000000 0.50000000 0.50000009 1 B B4 1 0.00000000 0.50000000 0.35078163 1 B B5 1 0.50000000 0.00000000 0.64921856 1 N N6 1 0.50000000 0.00000000 0.85295690 1 N N7 1 0.00000000 0.50000000 0.14704333 1 " Ta2ReOs,agm003192860,0.7954388478819605,172.2543018744506,152.9153910536558,7.39044486598523,"# generated using pymatgen data_Ta2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16523590 _cell_length_b 3.16523590 _cell_length_c 6.30797014 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReOs _chemical_formula_sum 'Ta2 Re1 Os1' _cell_volume 63.19777589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74647284 1 Ta Ta1 1 0.00000000 0.00000000 0.25352716 1 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " HOsRe2Tc,subst349421,0.8973468798876393,267.0401608040314,194.1304959649352,12.006758508495606,"# generated using pymatgen data_Re2TcHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90326673 _cell_length_b 3.90326673 _cell_length_c 3.87966405 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcHOs _chemical_formula_sum 'Re2 Tc1 Os1 H1' _cell_volume 59.10858738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Os Os2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " RhWOs2,agm003183813,0.4412349239081927,222.5675212188769,210.11352482386565,1.501356894000331,"# generated using pymatgen data_Os2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84367230 _cell_length_b 3.84367230 _cell_length_c 3.83491257 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os2RhW _chemical_formula_sum 'Os2 Rh1 W1' _cell_volume 56.65629569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Os Os1 1 0.50000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.00000000 0.00000000 0.50000000 1 " LiGaRhIn,agm001361190,0.6147734756192235,163.78708189732143,109.74859120585192,2.7917778191460294,"# generated using pymatgen data_LiInGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40361207 _cell_length_b 4.40361207 _cell_length_c 4.40361207 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInGaRh _chemical_formula_sum 'Li1 In1 Ga1 Rh1' _cell_volume 60.38264891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 -0.25000000 0.75000000 -0.25000000 1 Ga Ga2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " CoMo2,agm003196869,0.7573921245470742,244.05976236738536,208.77169911729413,9.078430742059677,"# generated using pymatgen data_CoMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78193833 _cell_length_b 4.78193833 _cell_length_c 4.78193833 _cell_angle_alpha 120.69035158 _cell_angle_beta 75.82992962 _cell_angle_gamma 75.82992962 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoMo2 _chemical_formula_sum 'Co2 Mo4' _cell_volume 81.71652526 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000075 0.75000075 1 Co Co1 1 0.00000000 0.25000025 0.25000025 1 Mo Mo2 1 -0.18771150 0.34385580 -0.15614430 1 Mo Mo3 1 -0.50000010 0.84385630 0.65614480 1 Mo Mo4 1 0.50000000 0.15614430 -0.65614430 1 Mo Mo5 1 0.18771150 0.65614480 0.15614470 1 " Sc3Zr5,subst221509,0.9539653117771364,176.71211980894967,157.88606117961547,10.785238850438036,"# generated using pymatgen data_Zr5Sc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35487193 _cell_length_b 6.35487192 _cell_length_c 4.45974138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.82102144 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Sc3 _chemical_formula_sum 'Zr5 Sc3' _cell_volume 180.08547682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.00000000 1 Sc Sc1 1 0.24922425 0.24922424 0.50000000 1 Sc Sc2 1 0.75077575 0.75077576 0.50000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 Zr Zr4 1 0.00000000 0.50000000 0.00000000 1 Zr Zr5 1 0.50000000 0.00000000 0.00000000 1 Zr Zr6 1 0.75619387 0.24380613 0.50000000 1 Zr Zr7 1 0.24380613 0.75619387 0.50000000 1 " CN3Zr4,agm003562795,0.903264212880684,397.0618988636433,251.4680914310721,15.79266020378894,"# generated using pymatgen data_Zr4CN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58422247 _cell_length_b 4.58422247 _cell_length_c 4.58422247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4CN3 _chemical_formula_sum 'Zr4 C1 N3' _cell_volume 96.33787356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 N N5 1 0.00000000 0.50000000 0.50000000 1 N N6 1 0.50000000 0.00000000 0.50000000 1 N N7 1 0.50000000 0.50000000 0.00000000 1 " Al2GaHf,agm001196217,0.4600733947265989,247.4739885894872,192.30277467108445,1.6772056368114052,"# generated using pymatgen data_HfAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03694317 _cell_length_b 4.03694317 _cell_length_c 4.05017627 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl2Ga _chemical_formula_sum 'Hf1 Al2 Ga1' _cell_volume 66.00535856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.49999980 1 " NCaInLa2,agm001614571,0.3592976980937736,194.46934580130264,132.96204861093884,0.2887643550817695,"# generated using pymatgen data_CaLa2InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06120534 _cell_length_b 5.06120534 _cell_length_c 4.90341720 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLa2InN _chemical_formula_sum 'Ca1 La2 In1 N1' _cell_volume 125.60495192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 La La1 1 0.50000000 0.00000000 0.00000000 1 La La2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000010 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " Y2LaLu,agm001124353,0.9081993103197352,110.57419900877844,97.30604048162142,6.101546675836888,"# generated using pymatgen data_LaY2Lu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52750691 _cell_length_b 3.52750691 _cell_length_c 9.95277962 _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 123.84547263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.49999996 1 Y Y1 1 0.00000000 0.00000000 0.75906509 1 Y Y2 1 0.00000000 0.00000000 0.24093484 1 Lu Lu3 1 0.50000000 0.50000000 0.00000000 1 " TiTc2Sb,agm002746611,0.2009308742610381,261.20161811849755,233.03869662077287,0.0001444138888894,"# generated using pymatgen data_TiTc2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43471618 _cell_length_b 4.43471618 _cell_length_c 4.43471618 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2Sb _chemical_formula_sum 'Ti1 Tc2 Sb1' _cell_volume 61.67121323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Sb Sb3 1 -0.50000000 1.50000000 -0.50000000 1 " HMoRu2,agm001933956,0.7276873218335477,321.78643305784954,221.4039172062445,8.823638068666748,"# generated using pymatgen data_MoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86142538 _cell_length_b 6.86142593 _cell_length_c 6.86142538 _cell_angle_alpha 23.23759791 _cell_angle_beta 23.23756344 _cell_angle_gamma 23.23759791 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoHRu2 _chemical_formula_sum 'Mo1 H1 Ru2' _cell_volume 44.14443234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.72409991 0.72409991 0.72409991 1 Ru Ru3 1 0.27590009 0.27590009 0.27590009 1 " Be2W,agm001631066,0.2078824385570566,484.5229896014918,335.7252991848893,0.0005085330083932,"# generated using pymatgen data_Be2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43551132 _cell_length_b 4.43551132 _cell_length_c 4.43551132 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2W _chemical_formula_sum 'Be4 W2' _cell_volume 61.70439205 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W4 1 -0.50000000 1.50000000 -0.50000000 1 W W5 1 -0.75000000 2.25000000 -0.75000000 1 " VMn2Ta,agm001230220,0.1944949383687308,332.10658155404155,303.0185773683426,7.241008245229595e-05,"# generated using pymatgen data_TaMn2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15313090 _cell_length_b 4.15313090 _cell_length_c 2.94792969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn2V _chemical_formula_sum 'Ta1 Mn2 V1' _cell_volume 50.84735432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 V V3 1 0.50000000 0.50000000 0.49999986 1 " Zr2HfAu,agm001141021,0.4628925855380025,165.06056239201587,123.35096591762722,1.1064222527286784,"# generated using pymatgen data_HfZr2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19363843 _cell_length_b 3.19363843 _cell_length_c 8.07784533 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Au _chemical_formula_sum 'Hf1 Zr2 Au1' _cell_volume 82.38858120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76386838 1 Zr Zr2 1 0.00000000 0.00000000 0.23613162 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 " LiMgPd,agm001269956,0.2653892777458685,260.10769980530114,150.49037160557282,0.0184007408611172,"# generated using pymatgen data_LiMgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30806817 _cell_length_b 4.30806666 _cell_length_c 2.84893840 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgPd _chemical_formula_sum 'Li1 Mg1 Pd1' _cell_volume 45.79084118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.38938474 1 Mg Mg1 1 0.00000000 0.00000000 0.01558181 1 Pd Pd2 1 0.66666672 0.33333345 0.59503390 1 " Cu3As,agm001828129,0.3690158246472567,190.8370240574994,176.83209497463417,0.458939229593389,"# generated using pymatgen data_Cu3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69832637 _cell_length_b 3.69832637 _cell_length_c 3.69832637 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3As _chemical_formula_sum 'Cu3 As1' _cell_volume 50.58429527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1 Cu Cu2 1 0.50000000 0.00000000 0.00000000 1 As As3 1 0.50000000 0.50000000 0.50000000 1 " Be4TiW,agm001171348,0.4271239582896974,462.5371513825645,331.2583383591609,2.018788342520942,"# generated using pymatgen data_TiBe4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45904642 _cell_length_b 4.45904642 _cell_length_c 4.45904642 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe4W _chemical_formula_sum 'Ti1 Be4 W1' _cell_volume 62.69183511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.87682760 1.62560920 -0.37439080 1 Be Be2 1 -0.37439080 1.12317240 -0.37439080 1 Be Be3 1 -0.37439080 1.62560920 -0.87682760 1 Be Be4 1 -0.37439080 1.62560920 -0.37439080 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " HNTi6,agm003762320,0.4589293524822577,370.1440612287528,240.8170766719787,2.0793131469107693,"# generated using pymatgen data_Ti6HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55863879 _cell_length_b 5.55863910 _cell_length_c 5.55863879 _cell_angle_alpha 54.43712264 _cell_angle_beta 54.43711259 _cell_angle_gamma 54.43712264 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6HN _chemical_formula_sum 'Ti6 H1 N1' _cell_volume 105.69359793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76224150 0.08265624 0.41233551 1 Ti Ti1 1 0.08265622 0.41233552 0.76224151 1 Ti Ti2 1 0.58766434 0.23775840 0.91734365 1 Ti Ti3 1 0.91734367 0.58766436 0.23775837 1 Ti Ti4 1 0.23775839 0.91734364 0.58766437 1 Ti Ti5 1 0.41233554 0.76224148 0.08265623 1 H H6 1 0.49999992 0.49999992 0.49999992 1 N N7 1 0.00000000 0.00000000 0.00000000 1 " Mo6OsRu,subst30768,1.2865050493171184,193.36733248606612,164.9247568502967,17.548819126440875,"# generated using pymatgen data_Mo6OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93807780 _cell_length_b 4.93807780 _cell_length_c 4.93807780 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo6OsRu _chemical_formula_sum 'Mo6 Os1 Ru1' _cell_volume 120.41311294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999445 0.00000000 1 Mo Mo1 1 0.25000555 0.00000000 0.50000000 1 Mo Mo2 1 0.00000000 0.50000000 0.74999445 1 Mo Mo3 1 0.50000000 0.25000555 0.00000000 1 Mo Mo4 1 0.74999445 0.00000000 0.50000000 1 Mo Mo5 1 0.00000000 0.50000000 0.25000555 1 Os Os6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.00000000 0.00000000 0.00000000 1 " CuRh2Ta,agm003164904,0.2225506796028409,204.19313724922912,174.24249405063912,0.0012224844148404,"# generated using pymatgen data_TaCuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17284864 _cell_length_b 3.17284864 _cell_length_c 5.60062993 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCuRh2 _chemical_formula_sum 'Ta1 Cu1 Rh2' _cell_volume 56.38136518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.24407645 1 Rh Rh3 1 0.00000000 0.00000000 0.75592350 1 " SiW2,agm003204189,0.5877290012487089,239.4864565916019,189.0992213966206,4.180999830644712,"# generated using pymatgen data_SiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85190266 _cell_length_b 4.85190266 _cell_length_c 4.85190266 _cell_angle_alpha 119.57361112 _cell_angle_beta 75.33131031 _cell_angle_gamma 75.33131031 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiW2 _chemical_formula_sum 'Si2 W4' _cell_volume 85.84410721 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.75000085 0.75000085 1 Si Si1 1 0.00000000 0.25000024 0.25000024 1 W W2 1 0.18194980 0.65902571 0.15902571 1 W W3 1 -0.18194980 0.34097490 -0.15902510 1 W W4 1 0.50000000 0.15902510 -0.65902510 1 W W5 1 -0.50000000 0.84097551 0.65902571 1 " MoTcRu2,agm003183337,0.8280129807746973,231.19073916066824,217.6513173933953,11.392752840913523,"# generated using pymatgen data_TcMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70922538 _cell_length_b 2.70922538 _cell_length_c 7.65193887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoRu2 _chemical_formula_sum 'Tc1 Mo1 Ru2' _cell_volume 56.16448257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.50000000 0.50000000 0.00000000 1 Mo Mo1 1 0.50000000 0.50000000 0.49999996 1 Ru Ru2 1 0.00000000 0.00000000 0.75673893 1 Ru Ru3 1 0.00000000 0.00000000 0.24326096 1 " TiMoTcTa,agm001294096,0.3620044578375894,279.38387972245687,248.45458334303427,0.5671910900965996,"# generated using pymatgen data_TaTiTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43490102 _cell_length_b 4.43490102 _cell_length_c 4.43490102 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiTcMo _chemical_formula_sum 'Ta1 Ti1 Tc1 Mo1' _cell_volume 61.67892527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " H2Y2Rh,agm002924178,0.2037489132274091,559.6017937566352,224.082138678352,0.0002026852836757,"# generated using pymatgen data_Y2H2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69656303 _cell_length_b 6.69656303 _cell_length_c 6.69656303 _cell_angle_alpha 42.31674479 _cell_angle_beta 29.57420856 _cell_angle_gamma 29.57420856 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2H2Rh _chemical_formula_sum 'Y2 H2 Rh1' _cell_volume 72.97297134 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63658057 0.63658057 1 Y Y1 1 0.00000000 0.36341949 0.36341949 1 H H2 1 0.50000000 0.75000003 0.25000003 1 H H3 1 0.50000000 0.25000003 0.75000003 1 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 " TiVOs2,agm001099883,0.5195884321001915,282.55859524468906,252.9469465449966,3.644945390221424,"# generated using pymatgen data_TiVOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27552749 _cell_length_b 4.27552749 _cell_length_c 4.27552749 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVOs2 _chemical_formula_sum 'Ti1 V1 Os2' _cell_volume 55.26550095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 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 " VTa2W,agm001100480,0.5648377167210339,234.26593594371712,203.2656288397736,3.9424224786582216,"# generated using pymatgen data_Ta2VW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48850786 _cell_length_b 4.48850786 _cell_length_c 4.48850786 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VW _chemical_formula_sum 'Ta2 V1 W1' _cell_volume 63.94270023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " NiNb2Rh,agm001812643,0.713386727102807,207.5903326726219,181.70832112883556,6.861675085424262,"# generated using pymatgen data_Nb2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77890743 _cell_length_b 2.77890743 _cell_length_c 7.56944095 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2NiRh _chemical_formula_sum 'Nb2 Ni1 Rh1' _cell_volume 58.45369459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75733669 1 Nb Nb1 1 0.00000000 0.00000000 0.24266338 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000004 1 " Si2SrAg2,agm002945386,0.2497639139105082,302.0303590224886,230.26968578415585,0.0120976390965036,"# generated using pymatgen data_Sr(SiAg)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03392506 _cell_length_b 6.03392506 _cell_length_c 6.03392506 _cell_angle_alpha 61.01896193 _cell_angle_beta 42.07570361 _cell_angle_gamma 42.07570361 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(SiAg)2 _chemical_formula_sum 'Sr1 Si2 Ag2' _cell_volume 97.56397520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.00000000 0.61193871 0.61193871 1 Si Si2 1 0.00000000 0.38806167 0.38806167 1 Ag Ag3 1 -0.50000000 0.75000008 0.25000008 1 Ag Ag4 1 0.50000000 0.25000008 -0.24999992 1 " SiNiY,agm002187868,0.6013179359633627,237.0924878570741,190.78024942781704,4.527443196616724,"# generated using pymatgen data_YSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92509204 _cell_length_b 3.92509066 _cell_length_c 7.93791381 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSiNi _chemical_formula_sum 'Y2 Si2 Ni2' _cell_volume 105.90988525 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 0.33333351 0.66666701 0.74999993 1 Si Si3 1 0.66666672 0.33333345 0.24999998 1 Ni Ni4 1 0.66666672 0.33333345 0.74999993 1 Ni Ni5 1 0.33333351 0.66666701 0.24999998 1 " NiMo2Ru,agm003183205,0.396576181552562,259.9890358591164,242.477943260098,0.9828168385811272,"# generated using pymatgen data_NiMo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63212327 _cell_length_b 4.63212327 _cell_length_c 4.63212327 _cell_angle_alpha 70.58743238 _cell_angle_beta 48.22677650 _cell_angle_gamma 48.22677650 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMo2Ru _chemical_formula_sum 'Ni1 Mo2 Ru1' _cell_volume 54.15948918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.50000000 0.25000000 -0.25000000 1 Mo Mo2 1 -0.50000000 0.75000000 0.25000000 1 Ru Ru3 1 0.00000000 0.50000000 0.50000000 1 " MoOs2V,subst1328913,1.4942117727927446,168.30854880745335,95.7972535334431,12.531474581735152,"# generated using pymatgen data_VMoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87130998 _cell_length_b 2.87130998 _cell_length_c 6.84525909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoOs2 _chemical_formula_sum 'V1 Mo1 Os2' _cell_volume 56.43519782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 0.77709578 1 Os Os2 1 0.00000000 0.00000000 0.22290422 1 V V3 1 0.50000000 0.50000000 0.00000000 1 " Ti2ZrRe,agm001116738,0.7801014319430405,232.68708031961103,202.3899977437116,9.389703010943093,"# generated using pymatgen data_ZrTi2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12590586 _cell_length_b 3.12590586 _cell_length_c 6.99004128 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Re _chemical_formula_sum 'Zr1 Ti2 Re1' _cell_volume 68.30170274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Ti Ti1 1 0.00000000 0.00000000 0.79118768 1 Ti Ti2 1 0.00000000 0.00000000 0.20881210 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Si2Co,agm003160946,0.3896194661927189,372.8015487311623,296.5704835781115,1.0847634120908187,"# generated using pymatgen data_CoSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75561718 _cell_length_b 3.75561718 _cell_length_c 3.75561718 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSi2 _chemical_formula_sum 'Co1 Si2' _cell_volume 37.45665167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Si Si2 1 -0.75000000 2.25000000 -0.75000000 1 " Ti2WPt,agm001115035,0.4359010511093779,254.7528931900068,200.3769270100556,1.3521349588600755,"# generated using pymatgen data_Ti2PtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15266159 _cell_length_b 3.15266159 _cell_length_c 6.17177644 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PtW _chemical_formula_sum 'Ti2 Pt1 W1' _cell_volume 61.34298393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75694734 1 Ti Ti1 1 0.00000000 0.00000000 0.24305240 1 Pt Pt2 1 0.50000000 0.50000000 0.49999990 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " MoTa2Re,agm003190089,0.2193687356823474,256.9551934144214,231.32030196620428,0.0012035587721551,"# generated using pymatgen data_Ta2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17830129 _cell_length_b 3.17830129 _cell_length_c 6.38212433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReMo _chemical_formula_sum 'Ta2 Re1 Mo1' _cell_volume 64.46966114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74908214 1 Ta Ta1 1 0.00000000 0.00000000 0.25091791 1 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " LiRhIn2,agm002690920,0.3537060861195172,190.9103130390315,135.62661738099473,0.2637681657294511,"# generated using pymatgen data_LiIn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54599424 _cell_length_b 4.54599424 _cell_length_c 4.54599424 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIn2Rh _chemical_formula_sum 'Li1 In2 Rh1' _cell_volume 66.43113100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 In In2 1 0.25000000 0.25000000 0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " LiP2Co2La,agm002342713,0.275570155837242,339.70305306858256,278.2781306724568,0.054188679504237,"# generated using pymatgen data_LiLa(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84097667 _cell_length_b 3.84097533 _cell_length_c 6.70478584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa(CoP)2 _chemical_formula_sum 'Li1 La1 Co2 P2' _cell_volume 85.66406497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.33333351 0.66666701 0.62619487 1 Co Co3 1 0.66666672 0.33333345 0.37380531 1 P P4 1 0.33333351 0.66666701 0.29782876 1 P P5 1 0.66666672 0.33333345 0.70217141 1 " CrMnTa2,agm002145446,0.2189148049213784,311.20606084252097,269.19289050612906,0.0013405155871385,"# generated using pymatgen data_Ta2MnCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30317600 _cell_length_b 4.30317600 _cell_length_c 4.30317600 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnCr _chemical_formula_sum 'Ta2 Mn1 Cr1' _cell_volume 56.34460391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Cr Cr3 1 -0.50000000 1.50000000 -0.50000000 1 " MoRu2Pt,agm003192793,0.5151283132382537,232.8060564996737,214.2618516329908,2.986285282567445,"# generated using pymatgen data_MoRu2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86826476 _cell_length_b 3.86826476 _cell_length_c 3.77341104 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu2Pt _chemical_formula_sum 'Mo1 Ru2 Pt1' _cell_volume 56.46333118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 1 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 0.50000021 1 " LiCuGaPd,agm001341155,0.3571029641714457,215.15469749638143,144.27259850252048,0.3002565123973465,"# generated using pymatgen data_LiGaCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15457862 _cell_length_b 4.15457862 _cell_length_c 4.15457862 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaCuPd _chemical_formula_sum 'Li1 Ga1 Cu1 Pd1' _cell_volume 50.70676990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd3 1 -0.25000000 0.75000000 -0.25000000 1 " BAl,agm002084307,0.4606152014745321,536.3283497750379,414.8614526055519,3.637874177086418,"# generated using pymatgen data_AlB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66164624 _cell_length_b 5.66164507 _cell_length_c 5.66164624 _cell_angle_alpha 30.86212505 _cell_angle_beta 30.86213964 _cell_angle_gamma 30.86212505 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlB _chemical_formula_sum 'Al2 B2' _cell_volume 42.35533587 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.10116449 0.10116482 0.10116449 1 Al Al1 1 0.89883411 0.89883704 0.89883411 1 B B2 1 0.66456342 0.66456558 0.66456342 1 B B3 1 0.33543515 0.33543624 0.33543515 1 " V2MoTc,agm001229799,0.2803400839585175,332.6737194510485,311.1783082067868,0.0739254069337815,"# generated using pymatgen data_V2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26376122 _cell_length_b 4.26376122 _cell_length_c 3.00842038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcMo _chemical_formula_sum 'V2 Tc1 Mo1' _cell_volume 54.69205872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.50000000 0.50000000 0.50000028 1 Mo Mo3 1 0.00000000 0.00000000 0.50000028 1 " O3KTc,agm003128421,0.1563560244188818,581.7643004857981,461.41645524361934,2.474787217524157e-09,"# generated using pymatgen data_KTcO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86392974 _cell_length_b 3.86392974 _cell_length_c 3.86392974 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTcO3 _chemical_formula_sum 'K1 Tc1 O3' _cell_volume 57.68828935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 0.50000000 0.50000000 0.50000000 1 O O2 1 0.00000000 0.50000000 0.50000000 1 O O3 1 0.50000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.50000000 0.00000000 1 " AlScRuRh,agm002367410,0.2750843320730546,272.450880251844,235.2688556376376,0.0448514507641217,"# generated using pymatgen data_ScAlRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34909858 _cell_length_b 4.34909858 _cell_length_c 4.34909858 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlRuRh _chemical_formula_sum 'Sc1 Al1 Ru1 Rh1' _cell_volume 58.16781596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " HMo2TaPt,agm001627441,0.6975675608546323,267.8647598773844,180.08731636221975,6.473270511641162,"# generated using pymatgen data_TaMo2HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96098719 _cell_length_b 3.96098719 _cell_length_c 4.11623412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo2HPt _chemical_formula_sum 'Ta1 Mo2 H1 Pt1' _cell_volume 64.58132376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 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 Pt Pt4 1 0.50000000 0.50000000 0.50000019 1 " Tc8Os,agm003267205,1.1627653146793708,216.98879265615503,206.89523958662608,19.03542451395933,"# generated using pymatgen data_Tc8Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06295373 _cell_length_b 6.06295373 _cell_length_c 6.06295373 _cell_angle_alpha 143.22030004 _cell_angle_beta 84.28799595 _cell_angle_gamma 84.28799595 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc8Os _chemical_formula_sum 'Tc8 Os1' _cell_volume 126.62690314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.33056680 0.66528340 0.66528340 1 Tc Tc1 1 0.33056680 0.33471660 0.33471660 1 Tc Tc2 1 -0.33175760 0.33175760 0.00000000 1 Tc Tc3 1 0.00000000 0.66528340 0.33471660 1 Tc Tc4 1 0.33175760 0.00000000 -0.33175760 1 Tc Tc5 1 0.00000000 0.33471660 -0.33471660 1 Tc Tc6 1 -0.66824240 0.66824240 0.00000000 1 Tc Tc7 1 0.66824240 0.00000000 -0.66824240 1 Os Os8 1 0.00000000 0.00000000 0.00000000 1 " Zr3Tc2Ru,agm003436344,0.3657779844974752,236.7025105007669,220.7532339289113,0.5402870916733425,"# generated using pymatgen data_Zr3Tc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24002346 _cell_length_b 3.24002346 _cell_length_c 9.74865062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Tc2Ru _chemical_formula_sum 'Zr3 Tc2 Ru1' _cell_volume 102.33891651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66740826 1 Zr Zr2 1 0.00000000 0.00000000 0.33259194 1 Tc Tc3 1 0.50000000 0.50000000 0.83205585 1 Tc Tc4 1 0.50000000 0.50000000 0.16794432 1 Ru Ru5 1 0.50000000 0.50000000 0.50000010 1 " H6BeNa2Co,agm004965209,0.3140343427038861,1242.8799978984775,788.3280215468106,0.5918782690583244,"# generated using pymatgen data_Na2BeCoH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96235398 _cell_length_b 4.96235224 _cell_length_c 4.15993638 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2BeCoH6 _chemical_formula_sum 'Na2 Be1 Co1 H6' _cell_volume 88.71408938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.22045750 1 Na Na1 1 0.33333351 0.66666701 0.77954214 1 Be Be2 1 0.00000000 0.00000000 0.49999976 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.85468572 0.70937144 0.76742523 1 H H5 1 0.85468556 0.14531451 0.76742523 1 H H6 1 0.29062896 0.14531451 0.76742523 1 H H7 1 0.14531468 0.85468595 0.23257442 1 H H8 1 0.70937128 0.85468595 0.23257442 1 H H9 1 0.14531451 0.29062902 0.23257442 1 " MgRu2Sn,agm002161146,0.3458525903908455,193.28031740952912,166.00254068153995,0.2738390863192805,"# generated using pymatgen data_MgSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43288080 _cell_length_b 4.43288080 _cell_length_c 4.43288080 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSnRu2 _chemical_formula_sum 'Mg1 Sn1 Ru2' _cell_volume 61.59467414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 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 " AlV2Zn,agm001139393,0.2812927858405645,317.8933916274563,285.2721990891538,0.0704552158273931,"# generated using pymatgen data_AlV2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58783954 _cell_length_b 2.58783954 _cell_length_c 8.03282472 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2Zn _chemical_formula_sum 'Al1 V2 Zn1' _cell_volume 53.79513197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 V V1 1 0.00000000 0.00000000 0.75045118 1 V V2 1 0.00000000 0.00000000 0.24954879 1 Zn Zn3 1 0.50000000 0.50000000 0.49999997 1 " TiZnIn2,agm001229318,0.1624148748333112,233.01509668327847,203.42807196242708,1.5879913174878352e-08,"# generated using pymatgen data_TiZnIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20815475 _cell_length_b 4.20815475 _cell_length_c 4.09928978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZnIn2 _chemical_formula_sum 'Ti1 Zn1 In2' _cell_volume 72.59254522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 1 Zn Zn1 1 0.50000000 0.50000000 0.50000021 1 In In2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.50000000 0.00000000 1 " HHf2ScZr,subst887079,1.0332231411791382,206.00433098062928,145.76784728221398,11.495522371911225,"# generated using pymatgen data_Hf2ZrScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44492747 _cell_length_b 4.44492747 _cell_length_c 4.50920837 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrScH _chemical_formula_sum 'Hf2 Zr1 Sc1 H1' _cell_volume 89.09014423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1 Hf Hf3 1 0.50000000 0.00000000 0.00000000 1 Zr Zr4 1 0.50000000 0.50000000 0.50000000 1 " VMn2Mo,agm001230207,0.7680792998394402,283.97678304834875,265.5665243384734,11.867777233685592,"# generated using pymatgen data_Mn2VMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10294956 _cell_length_b 4.10294956 _cell_length_c 2.90234446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2VMo _chemical_formula_sum 'Mn2 V1 Mo1' _cell_volume 48.85863269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 V V2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.50000000 1 " Al3Ni2,agm003194355,0.1367742364195515,367.09729157423993,323.7173448844109,1.9306446814178655e-16,"# generated using pymatgen data_Al3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99557527 _cell_length_b 3.99557387 _cell_length_c 4.87619206 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ni2 _chemical_formula_sum 'Al3 Ni2' _cell_volume 67.41706858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.64765486 1 Al Al2 1 0.33333351 0.66666701 0.35234497 1 Ni Ni3 1 0.66666672 0.33333345 0.14580227 1 Ni Ni4 1 0.33333351 0.66666701 0.85419748 1 " Li2RhSb,agm002156726,0.4842794653939749,223.9181121643927,145.76563753519758,1.593087071061369,"# generated using pymatgen data_Li2SbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37898846 _cell_length_b 4.37898846 _cell_length_c 4.37898846 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SbRh _chemical_formula_sum 'Li2 Sb1 Rh1' _cell_volume 59.37538033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Li Li1 1 0.25000000 0.25000000 0.25000000 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.75000000 0.75000000 0.75000000 1 " MgNbOs2,agm002160866,0.373387787805003,210.55911601749304,184.35277824332684,0.5170121507473687,"# generated using pymatgen data_MgNbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40809330 _cell_length_b 4.40809330 _cell_length_c 4.40809330 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbOs2 _chemical_formula_sum 'Mg1 Nb1 Os2' _cell_volume 60.56717771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " Ti2VPt,agm001115054,0.4570377596540234,277.6298919322336,229.28244140981272,1.9387457267889812,"# generated using pymatgen data_Ti2VPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09255923 _cell_length_b 3.09255923 _cell_length_c 6.18359692 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VPt _chemical_formula_sum 'Ti2 V1 Pt1' _cell_volume 59.13944238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75939646 1 Ti Ti1 1 0.00000000 0.00000000 0.24060334 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.49999990 1 " Be4VW,agm001171389,0.3445879479009643,521.844595847538,398.7348218131768,0.6405350543358097,"# generated using pymatgen data_Be4VW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37654840 _cell_length_b 4.37654840 _cell_length_c 4.37654840 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4VW _chemical_formula_sum 'Be4 V1 W1' _cell_volume 59.27618021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87583580 1.62527860 -0.37472140 1 Be Be1 1 -0.37472140 1.12416420 -0.37472140 1 Be Be2 1 -0.37472140 1.62527860 -0.87583580 1 Be Be3 1 -0.37472140 1.62527860 -0.37472140 1 V V4 1 -0.75000000 2.25000000 -0.75000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " IrMo6Ru,subst30767,1.9285145992440729,162.03693493287108,120.55540120213094,20.279164695475725,"# generated using pymatgen data_Mo6IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93698117 _cell_length_b 4.93698117 _cell_length_c 4.93698117 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo6IrRu _chemical_formula_sum 'Mo6 Ir1 Ru1' _cell_volume 120.33290808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75144037 0.00000000 1 Mo Mo1 1 0.24855963 0.00000000 0.50000000 1 Mo Mo2 1 0.00000000 0.50000000 0.75144037 1 Mo Mo3 1 0.50000000 0.24855963 0.00000000 1 Mo Mo4 1 0.75144037 0.00000000 0.50000000 1 Mo Mo5 1 0.00000000 0.50000000 0.24855963 1 Ir Ir6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.00000000 0.00000000 0.00000000 1 " MnScTi2,subst1252941,1.2546856815879828,205.63889304555164,173.45310510629292,17.893577654804957,"# generated using pymatgen data_ScTi2Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99494037 _cell_length_b 2.99494037 _cell_length_c 7.29912956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTi2Mn _chemical_formula_sum 'Sc1 Ti2 Mn1' _cell_volume 65.47076754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.50000000 0.50000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.81124805 1 Ti Ti3 1 0.00000000 0.00000000 0.18875195 1 " MgTi2Mo,agm001116537,0.733683318618958,226.82106338580596,181.2675973082025,7.34196700181625,"# generated using pymatgen data_MgTi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21232315 _cell_length_b 3.21232315 _cell_length_c 6.71722147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2Mo _chemical_formula_sum 'Mg1 Ti2 Mo1' _cell_volume 69.31514271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.79197142 1 Ti Ti2 1 0.00000000 0.00000000 0.20802863 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " CrNb2Rh,agm001149809,0.9327798820904863,191.73994430155304,140.44930979967776,9.316288578687873,"# generated using pymatgen data_Nb2CrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08349337 _cell_length_b 3.08349337 _cell_length_c 6.29588601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrRh _chemical_formula_sum 'Nb2 Cr1 Rh1' _cell_volume 59.86085195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76626344 1 Nb Nb1 1 0.00000000 0.00000000 0.23373675 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 " C2ScMo,agm003636382,0.8489313898863172,487.4264475969573,312.62793955993953,17.434236254750672,"# generated using pymatgen data_ScMoC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52992823 _cell_length_b 5.52992839 _cell_length_c 5.52992823 _cell_angle_alpha 32.48317775 _cell_angle_beta 32.48316924 _cell_angle_gamma 32.48317775 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMoC2 _chemical_formula_sum 'Sc1 Mo1 C2' _cell_volume 43.36886929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 0.49999996 0.49999996 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.74456658 0.74456658 0.74456658 1 C C3 1 0.25543335 0.25543335 0.25543335 1 " Os4Zr2,subst13450,0.7021432149158157,173.242360978615,150.6484407675766,5.472210352987437,"# generated using pymatgen data_ZrOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19688447 _cell_length_b 5.19688447 _cell_length_c 5.19688447 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrOs2 _chemical_formula_sum 'Zr2 Os4' _cell_volume 99.24626912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1.00000000 0.00000000 1 Zr Zr1 1 0.25000000 0.25000000 0.25000000 1 Os Os2 1 0.12500000 0.62500000 0.62500000 1 Os Os3 1 0.62500000 0.62500000 0.62500000 1 Os Os4 1 0.62500000 0.62500000 0.12500000 1 Os Os5 1 0.62500000 0.12500000 0.62500000 1 " Cu6GeIn,agm003771400,0.2858018651524542,191.0054457663965,162.43795597653488,0.0478997778036755,"# generated using pymatgen data_InCu6Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38163749 _cell_length_b 5.38163560 _cell_length_c 4.06859328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCu6Ge _chemical_formula_sum 'In1 Cu6 Ge1' _cell_volume 102.04778593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.99653118 0.49826575 0.00000000 1 Cu Cu2 1 0.50173448 0.00346895 0.00000000 1 Cu Cu3 1 0.50173458 0.49826575 0.00000000 1 Cu Cu4 1 0.35382829 0.17691418 0.50000026 1 Cu Cu5 1 0.82308600 0.64617199 0.50000026 1 Cu Cu6 1 0.82308589 0.17691418 0.50000026 1 Ge Ge7 1 0.33333351 0.66666701 0.50000026 1 " ZrNbTc2,agm001233904,0.3068162023630638,260.2776105512852,246.26823899029705,0.149036149537513,"# generated using pymatgen data_ZrNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52910178 _cell_length_b 4.52910178 _cell_length_c 3.19283559 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbTc2 _chemical_formula_sum 'Zr1 Nb1 Tc2' _cell_volume 65.49387965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Nb Nb1 1 0.00000000 0.00000000 0.49999986 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " LiS2Hf,agm002284982,0.7251460629617631,199.9866457548668,121.1644020334348,4.795635312283256,"# generated using pymatgen data_LiHfS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49945576 _cell_length_b 3.49945453 _cell_length_c 6.30833592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfS2 _chemical_formula_sum 'Li1 Hf1 S2' _cell_volume 66.90310208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.33333351 0.66666701 0.24805804 1 S S3 1 0.66666672 0.33333345 0.75194196 1 " MoRu3,agm003262919,0.6005243539266113,266.6055795518504,254.7139094495913,5.992786926464105,"# generated using pymatgen data_MoRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43689152 _cell_length_b 5.43688962 _cell_length_c 4.31258585 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu3 _chemical_formula_sum 'Mo2 Ru6' _cell_volume 110.40011336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Mo Mo1 1 0.66666672 0.33333345 0.74999987 1 Ru Ru2 1 0.83338353 0.16661667 0.25000000 1 Ru Ru3 1 0.16661670 0.83338379 0.74999987 1 Ru Ru4 1 0.83338362 0.66676724 0.25000000 1 Ru Ru5 1 0.16661667 0.33323334 0.74999987 1 Ru Ru6 1 0.33323323 0.16661667 0.25000000 1 Ru Ru7 1 0.66676710 0.83338379 0.74999987 1 " NiGaGe,agm001234977,0.3861984514183765,222.6678495693834,189.63191788810985,0.6572390420653096,"# generated using pymatgen data_GaNiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97482024 _cell_length_b 3.97482024 _cell_length_c 3.97482024 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNiGe _chemical_formula_sum 'Ga1 Ni1 Ge1' _cell_volume 44.40557319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.75000000 2.25000000 -0.75000000 1 Ge Ge2 1 -0.50000000 1.50000000 -0.50000000 1 " Ir4Nb4Pd2Ti2,subst681522,0.7190531709759544,196.69617509235536,159.7172663720861,6.163125514490999,"# generated using pymatgen data_TiNb2Ir2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85144844 _cell_length_b 4.77715941 _cell_length_c 13.57983090 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Ir2Pd _chemical_formula_sum 'Ti2 Nb4 Ir4 Pd2' _cell_volume 184.98206308 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.06016914 0.25000000 1 Ti Ti1 1 1.00000000 0.93983086 0.75000000 1 Nb Nb2 1 1.00000000 0.32546201 0.58041005 1 Nb Nb3 1 0.00000000 0.67453799 0.41958995 1 Nb Nb4 1 1.00000000 0.32546001 0.91958995 1 Nb Nb5 1 0.00000000 0.67453999 0.08041005 1 Ir Ir6 1 0.50000000 0.82971300 0.58771983 1 Ir Ir7 1 0.50000000 0.17028700 0.41228017 1 Ir Ir8 1 0.50000000 0.82971200 0.91227917 1 Ir Ir9 1 0.50000000 0.17028800 0.08772083 1 Pd Pd10 1 0.50000000 0.53929790 0.25000000 1 Pd Pd11 1 0.50000000 0.46070210 0.75000000 1 " MgAlScLa,agm001388984,0.252072511540129,217.25002290188436,170.35430157822265,0.0102542566205912,"# generated using pymatgen data_LaMgScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13759050 _cell_length_b 5.13759050 _cell_length_c 5.13759050 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgScAl _chemical_formula_sum 'La1 Mg1 Sc1 Al1' _cell_volume 95.88782295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Mg Mg1 1 -0.25000000 0.75000000 -0.25000000 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 -0.75000000 2.25000000 -0.75000000 1 " Sc3Y,agm003165811,0.617430418428994,181.9947313208783,159.56131036561936,4.091356486757738,"# generated using pymatgen data_YSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31134331 _cell_length_b 3.31134331 _cell_length_c 9.23767763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc3 _chemical_formula_sum 'Y1 Sc3' _cell_volume 101.29108481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 0.73812257 1 Sc Sc2 1 0.00000000 0.00000000 0.26187757 1 Sc Sc3 1 0.50000000 0.50000000 0.50000007 1 " Al2TiNb,agm001196569,0.6151473305029456,233.6163133938912,155.22671175781826,3.956114490857343,"# generated using pymatgen data_TiNbAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95727501 _cell_length_b 3.95727501 _cell_length_c 4.08665020 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbAl2 _chemical_formula_sum 'Ti1 Nb1 Al2' _cell_volume 63.99704627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Nb Nb1 1 0.50000000 0.50000000 0.50000010 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.00000000 0.00000000 1 " Ni4ZrIn,agm003201119,0.387725964902668,211.84976913526663,174.21226409728772,0.6186296835191388,"# generated using pymatgen data_ZrInNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83094120 _cell_length_b 4.83094120 _cell_length_c 4.83094120 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInNi4 _chemical_formula_sum 'Zr1 In1 Ni4' _cell_volume 79.72238028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.37485330 1.62514690 -0.37485330 1 Ni Ni3 1 -0.37485330 1.12455990 -0.37485330 1 Ni Ni4 1 -0.87544030 1.62514690 -0.37485330 1 Ni Ni5 1 -0.37485330 1.62514690 -0.87544030 1 " LiAlRh2,agm002342290,0.3525834504625217,242.8048316149667,190.3076552582274,0.3616090530464371,"# generated using pymatgen data_LiAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13847146 _cell_length_b 4.13847146 _cell_length_c 4.13847146 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlRh2 _chemical_formula_sum 'Li1 Al1 Rh2' _cell_volume 50.11928823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 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 " ZrRu2In,agm003192432,0.2902964791246422,221.55966025172293,204.61085204141065,0.0713182726891611,"# generated using pymatgen data_ZrInRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23076074 _cell_length_b 3.23076074 _cell_length_c 6.34105287 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInRu2 _chemical_formula_sum 'Zr1 In1 Ru2' _cell_volume 66.18673647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.50000000 0.50000000 0.50000010 1 Ru Ru2 1 0.00000000 0.00000000 0.75211198 1 Ru Ru3 1 0.00000000 0.00000000 0.24788833 1 " AlZr2Ag,agm003166156,0.4335734251426656,205.7207895224003,172.56437428929425,1.1330157410166375,"# generated using pymatgen data_Zr2AlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03677707 _cell_length_b 3.03677707 _cell_length_c 8.16241341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlAg _chemical_formula_sum 'Zr2 Al1 Ag1' _cell_volume 75.27389888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74630501 1 Zr Zr1 1 0.00000000 0.00000000 0.25369488 1 Al Al2 1 0.50000000 0.50000000 0.49999996 1 Ag Ag3 1 0.50000000 0.50000000 0.00000000 1 " TiRh7,agm002322110,0.3481113856776997,266.37013573217564,257.2524607404114,0.4447378920658753,"# generated using pymatgen data_TiRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36013541 _cell_length_b 5.36013541 _cell_length_c 5.36013541 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRh7 _chemical_formula_sum 'Ti1 Rh7' _cell_volume 108.89608993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " TiTcRuSn,agm001291159,0.3004829561453188,254.1053482085885,229.89103141689807,0.1138910609548639,"# generated using pymatgen data_TiTcSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42826448 _cell_length_b 4.42826448 _cell_length_c 4.42826448 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTcSnRu _chemical_formula_sum 'Ti1 Tc1 Sn1 Ru1' _cell_volume 61.40244390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Sn Sn2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " BC2Lu2,agm002137544,0.4056562009272282,547.5250531160403,312.70787521532003,1.4468402919450385,"# generated using pymatgen data_Lu2BC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92639432 _cell_length_b 5.92639432 _cell_length_c 5.92639432 _cell_angle_alpha 48.56634679 _cell_angle_beta 33.81115289 _cell_angle_gamma 33.81115289 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2BC2 _chemical_formula_sum 'Lu2 B1 C2' _cell_volume 64.17628743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64884227 0.64884227 1 Lu Lu1 1 0.00000000 0.35115782 0.35115782 1 B B2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.86133529 0.86133529 1 C C4 1 0.00000000 0.13866480 0.13866480 1 " NSc2Pb,agm003637763,0.2045672376036034,387.76153977666047,283.04086352485314,0.0002844569432998,"# generated using pymatgen data_Sc2PbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51893911 _cell_length_b 7.51893951 _cell_length_c 7.51893911 _cell_angle_alpha 25.32060784 _cell_angle_beta 25.32058694 _cell_angle_gamma 25.32060784 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PbN _chemical_formula_sum 'Sc2 Pb1 N1' _cell_volume 68.43059801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78050355 0.78050355 0.78050355 1 Sc Sc1 1 0.21949697 0.21949697 0.21949697 1 Pb Pb2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000024 0.50000024 0.50000024 1 " Al6NiSr,agm002249377,0.2389313589761854,330.245026754484,267.7199259983484,0.0069680957983862,"# generated using pymatgen data_SrAl6Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21503458 _cell_length_b 4.21503458 _cell_length_c 8.41677494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl6Ni _chemical_formula_sum 'Sr1 Al6 Ni1' _cell_volume 149.53677093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.50000000 0.00000000 0.65711192 1 Al Al2 1 0.00000000 0.50000000 0.65711192 1 Al Al3 1 0.50000000 0.50000000 0.15207718 1 Al Al4 1 0.50000000 0.50000000 0.84792277 1 Al Al5 1 0.00000000 0.50000000 0.34288803 1 Al Al6 1 0.50000000 0.00000000 0.34288803 1 Ni Ni7 1 0.00000000 0.00000000 0.50000000 1 " Al3Hf,agm003189854,0.3670482595163698,298.894399096427,240.2195597534504,0.6025705568049221,"# generated using pymatgen data_HfAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05094096 _cell_length_b 4.05094096 _cell_length_c 4.05094096 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl3 _chemical_formula_sum 'Hf1 Al3' _cell_volume 66.47643809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.00000000 0.50000000 0.50000000 1 " LiScGaY,agm001318006,0.2408244473185845,270.82210748677045,202.4235269427299,0.0060066702651319,"# generated using pymatgen data_LiYScGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88577911 _cell_length_b 4.88577911 _cell_length_c 4.88577911 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYScGa _chemical_formula_sum 'Li1 Y1 Sc1 Ga1' _cell_volume 82.46819435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 -0.50000000 1.50000000 -0.50000000 1 Ga Ga3 1 -0.75000000 2.25000000 -0.75000000 1 " AlTi2Zn,agm001197828,0.3818069945288952,276.71134407618405,230.30952666035304,0.744207331273006,"# generated using pymatgen data_Ti2AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89867287 _cell_length_b 3.89867287 _cell_length_c 4.01495078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlZn _chemical_formula_sum 'Ti2 Al1 Zn1' _cell_volume 61.02584711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Zn Zn3 1 0.00000000 0.00000000 0.50000000 1 " HCrOs,agm002076459,0.3382757875575965,431.6697082162341,300.5219847224012,0.419509004974246,"# generated using pymatgen data_CrHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71797215 _cell_length_b 2.71797120 _cell_length_c 4.24588291 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHOs _chemical_formula_sum 'Cr1 H1 Os1' _cell_volume 27.16367007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65080872 1 H H1 1 0.00000000 0.00000000 0.45272422 1 Os Os2 1 0.33333351 0.66666701 0.12028735 1 " AlV6Fe,agm003769348,0.490283537207219,325.44999977083165,302.9853944218696,3.470361610078763,"# generated using pymatgen data_AlV6Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66048749 _cell_length_b 4.66048749 _cell_length_c 4.66048749 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV6Fe _chemical_formula_sum 'Al1 V6 Fe1' _cell_volume 101.22645754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000000 1 V V1 1 0.00000000 0.50000000 0.24114780 1 V V2 1 0.75885220 0.00000000 0.50000000 1 V V3 1 0.50000000 0.24114780 0.00000000 1 V V4 1 0.24114780 0.00000000 0.50000000 1 V V5 1 0.00000000 0.50000000 0.75885220 1 V V6 1 0.50000000 0.75885220 0.00000000 1 Fe Fe7 1 0.00000000 0.00000000 0.00000000 1 " PCu2,agm002178365,0.2745511108090429,282.2091511911562,219.4003017823824,0.0408884330265492,"# generated using pymatgen data_Cu2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83152767 _cell_length_b 3.83152767 _cell_length_c 3.83152767 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2P _chemical_formula_sum 'Cu2 P1' _cell_volume 39.77414946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu1 1 -0.75000000 2.25000000 -0.75000000 1 P P2 1 0.00000000 0.00000000 0.00000000 1 " NbRu2In,agm001121593,0.2623784275066038,224.3756489355615,202.56735849212356,0.0213023834063564,"# generated using pymatgen data_NbInRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17432134 _cell_length_b 3.17432134 _cell_length_c 6.30556715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbInRu2 _chemical_formula_sum 'Nb1 In1 Ru2' _cell_volume 63.53688708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 In In1 1 0.50000000 0.50000000 0.49999990 1 Ru Ru2 1 0.00000000 0.00000000 0.76574916 1 Ru Ru3 1 0.00000000 0.00000000 0.23425064 1 " Fe2ZrHf,agm002674796,0.1403497289376424,274.88475044460046,256.36918726564886,1.1387117576976827e-14,"# generated using pymatgen data_HfZrFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39794204 _cell_length_b 4.39794204 _cell_length_c 4.39794204 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrFe2 _chemical_formula_sum 'Hf1 Zr1 Fe2' _cell_volume 60.14970583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe2 1 0.75000000 0.75000000 0.75000000 1 Fe Fe3 1 0.25000000 0.25000000 0.25000000 1 " MoTa2W,agm003192813,0.3096716014393922,231.95551905312897,204.8587128272713,0.1352279652661243,"# generated using pymatgen data_Ta2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20136177 _cell_length_b 3.20136177 _cell_length_c 6.39774542 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MoW _chemical_formula_sum 'Ta2 Mo1 W1' _cell_volume 65.56868343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74852173 1 Ta Ta1 1 0.00000000 0.00000000 0.25147812 1 Mo Mo2 1 0.50000000 0.50000000 0.49999990 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " LiAsRh2,agm002693361,0.3596137358012037,215.0710608245925,179.4092974537409,0.3915688561193442,"# generated using pymatgen data_LiAsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13623944 _cell_length_b 4.13623944 _cell_length_c 4.13623944 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAsRh2 _chemical_formula_sum 'Li1 As1 Rh2' _cell_volume 50.03823907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 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 " ScTiZr,agm001259651,0.5488180145065532,206.69821679859575,171.54173486121135,3.0188546336171416,"# generated using pymatgen data_ZrScTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78574426 _cell_length_b 4.78574259 _cell_length_c 3.08932235 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScTi _chemical_formula_sum 'Zr1 Sc1 Ti1' _cell_volume 61.27631359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000031 1 Sc Sc1 1 0.66666672 0.33333345 0.00000000 1 Ti Ti2 1 0.33333351 0.66666701 0.00000000 1 " HLa4,agm003298297,1.1633818094009134,139.97627369377932,96.72708941830804,9.12368972333246,"# generated using pymatgen data_La4H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15546979 _cell_length_b 5.15546979 _cell_length_c 5.15546979 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4H _chemical_formula_sum 'La4 H1' _cell_volume 137.02655518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 0.50000000 1 La La2 1 0.00000000 0.50000000 0.50000000 1 La La3 1 0.50000000 0.50000000 0.00000000 1 H H4 1 0.50000000 0.50000000 0.50000000 1 " HBNb,agm003598451,0.4548638060090164,722.2874603776082,418.29826761183887,3.468175994450517,"# generated using pymatgen data_NbBH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23702618 _cell_length_b 6.23702625 _cell_length_c 6.23702618 _cell_angle_alpha 29.01455603 _cell_angle_beta 29.01455227 _cell_angle_gamma 29.01455603 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbBH _chemical_formula_sum 'Nb2 B2 H2' _cell_volume 50.48650229 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91191296 0.91191296 0.91191296 1 Nb Nb1 1 0.08808673 0.08808673 0.08808673 1 B B2 1 0.66593962 0.66593962 0.66593962 1 B B3 1 0.33406010 0.33406010 0.33406010 1 H H4 1 0.80327040 0.80327040 0.80327040 1 H H5 1 0.19672932 0.19672932 0.19672932 1 " BeVPd2,agm001148036,0.3945243641703519,253.17746157087592,220.09938215792712,0.8662842200179289,"# generated using pymatgen data_BeVPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69848255 _cell_length_b 2.69848255 _cell_length_c 6.74670020 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVPd2 _chemical_formula_sum 'Be1 V1 Pd2' _cell_volume 49.12817607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.49999996 1 Pd Pd2 1 0.00000000 0.00000000 0.78354776 1 Pd Pd3 1 0.00000000 0.00000000 0.21645216 1 " Ti2CuTc,agm001228133,0.4138053546272597,253.3449087144662,199.26472638188912,1.027025532782833,"# generated using pymatgen data_Ti2CuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23847925 _cell_length_b 4.23847925 _cell_length_c 3.14769390 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuTc _chemical_formula_sum 'Ti2 Cu1 Tc1' _cell_volume 56.54739647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.49999973 1 Tc Tc3 1 0.50000000 0.50000000 0.49999973 1 " ZrNbRu2,agm002753727,0.9830256558200664,187.0978653736246,171.68568945311554,12.310881879936522,"# generated using pymatgen data_ZrNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50392989 _cell_length_b 4.50392989 _cell_length_c 4.50392989 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbRu2 _chemical_formula_sum 'Zr1 Nb1 Ru2' _cell_volume 64.60406797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " GaTc2W,agm001136555,0.4784580521089188,219.1395966904024,192.9716751104214,1.9972253251995016,"# generated using pymatgen data_GaTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09798541 _cell_length_b 3.09798541 _cell_length_c 6.00370366 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTc2W _chemical_formula_sum 'Ga1 Tc2 W1' _cell_volume 57.62062769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Tc Tc1 1 0.00000000 0.00000000 0.74719681 1 Tc Tc2 1 0.00000000 0.00000000 0.25280303 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " VNbMo2,agm001149749,0.3450745684896845,286.7561335006759,257.10522088946215,0.4169080536297547,"# generated using pymatgen data_NbVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12297687 _cell_length_b 3.12297687 _cell_length_c 6.22640078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVMo2 _chemical_formula_sum 'Nb1 V1 Mo2' _cell_volume 60.72599031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 V V1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.75975632 1 Mo Mo3 1 0.00000000 0.00000000 0.24024368 1 " ZnZr2In,agm002325419,0.4016932417982467,190.39676194150385,159.17413418275265,0.6954151430001276,"# generated using pymatgen data_Zr2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18077773 _cell_length_b 5.18077773 _cell_length_c 5.18077773 _cell_angle_alpha 72.48181329 _cell_angle_beta 49.42036862 _cell_angle_gamma 49.42036862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnIn _chemical_formula_sum 'Zr2 Zn1 In1' _cell_volume 78.39382212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999990 0.74999990 1 Zr Zr1 1 0.50000000 0.74999990 0.24999990 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.49999990 0.49999990 1 " LiNiZnGe,agm002342386,0.3194035296233065,241.39640803304505,185.8942999946775,0.1619847018470896,"# generated using pymatgen data_LiZnNiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09475358 _cell_length_b 4.09475358 _cell_length_c 4.09475358 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnNiGe _chemical_formula_sum 'Li1 Zn1 Ni1 Ge1' _cell_volume 48.54766147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 1.00000000 1 Ge Ge3 1 0.75000000 0.75000000 0.75000000 1 " VCrMo2,agm001230046,0.2641323194187882,333.1067234562299,306.4210558095045,0.0351764392444585,"# generated using pymatgen data_VCrMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26004057 _cell_length_b 4.26004057 _cell_length_c 3.00735008 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrMo2 _chemical_formula_sum 'V1 Cr1 Mo2' _cell_volume 54.57722591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Cr Cr1 1 0.50000000 0.50000000 0.50000028 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.00000000 0.00000000 1 " PCoNi,agm003160802,0.1712806033511541,364.4822376127645,303.9115320349309,4.834725158278191e-07,"# generated using pymatgen data_CoNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62902036 _cell_length_b 3.62902036 _cell_length_c 3.62902036 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoNiP _chemical_formula_sum 'Co1 Ni1 P1' _cell_volume 33.79505953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.50000000 1.50000000 -0.50000000 1 P P2 1 -0.25000000 0.75000000 -0.25000000 1 " Mg2CuPd,agm001130151,0.2535325603356124,217.10432633825255,143.544140949503,0.0094003519038244,"# generated using pymatgen data_Mg2CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19278487 _cell_length_b 3.19278487 _cell_length_c 6.01253433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CuPd _chemical_formula_sum 'Mg2 Cu1 Pd1' _cell_volume 61.29102454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74993960 1 Mg Mg1 1 0.00000000 0.00000000 0.25006067 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000011 1 " Ti2CuTc,agm001115455,0.4870808457014937,243.97408096859044,186.57708980601177,2.0862754429408508,"# generated using pymatgen data_Ti2CuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11736812 _cell_length_b 3.11736812 _cell_length_c 5.85863201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuTc _chemical_formula_sum 'Ti2 Cu1 Tc1' _cell_volume 56.93409198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74448645 1 Ti Ti1 1 0.00000000 0.00000000 0.25551371 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000005 1 " Ti3MoRh2,agm003435932,0.4249936424848201,254.22379551936035,221.33272659546728,1.3121396514574917,"# generated using pymatgen data_Ti3MoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09954172 _cell_length_b 3.09954172 _cell_length_c 9.20036970 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3MoRh2 _chemical_formula_sum 'Ti3 Mo1 Rh2' _cell_volume 88.38941370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66295674 1 Ti Ti2 1 0.00000000 0.00000000 0.33704326 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 Rh Rh4 1 0.50000000 0.50000000 0.84004730 1 Rh Rh5 1 0.50000000 0.50000000 0.15995273 1 " TcRe,agm003165646,0.9436180893536248,212.81573138559693,199.15018583109585,13.306866199866173,"# generated using pymatgen data_ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72938438 _cell_length_b 2.72938438 _cell_length_c 7.70813905 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc _chemical_formula_sum 'Re2 Tc2' _cell_volume 57.42208338 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.12626404 1 Re Re1 1 0.00000000 0.50000000 0.87373606 1 Tc Tc2 1 0.50000000 0.00000000 0.62421917 1 Tc Tc3 1 0.00000000 0.50000000 0.37578094 1 " Ti2RuRe,agm001228398,0.3120293628754142,294.97749859605074,263.0335314812649,0.1861068319286246,"# generated using pymatgen data_Ti2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34474438 _cell_length_b 4.34474438 _cell_length_c 3.05269561 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReRu _chemical_formula_sum 'Ti2 Re1 Ru1' _cell_volume 57.62513582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 " VTc2Hf,agm001155827,0.3347839523538842,274.3345756378964,253.12531782039665,0.3251905819948671,"# generated using pymatgen data_HfVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09995713 _cell_length_b 3.09995713 _cell_length_c 6.27708149 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfVTc2 _chemical_formula_sum 'Hf1 V1 Tc2' _cell_volume 60.32108469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.76951286 1 Tc Tc3 1 0.00000000 0.00000000 0.23048714 1 " MgTiZnPt,agm001290859,0.2412769067607556,201.7751208753697,143.9307472662067,0.0044047395039311,"# generated using pymatgen data_MgTiZnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42388502 _cell_length_b 4.42388502 _cell_length_c 4.42388502 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiZnPt _chemical_formula_sum 'Mg1 Ti1 Zn1 Pt1' _cell_volume 61.22044690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " GeTc3,agm001281614,0.6151594176114583,235.90082730388107,202.02065203696887,5.12716840287086,"# generated using pymatgen data_Tc3Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04064971 _cell_length_b 5.04064971 _cell_length_c 5.04064971 _cell_angle_alpha 50.03074216 _cell_angle_beta 62.40695336 _cell_angle_gamma 34.83384030 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Ge _chemical_formula_sum 'Tc3 Ge1' _cell_volume 55.46157418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26211939 0.00000000 0.26211939 1 Tc Tc1 1 0.49999965 0.50000000 0.99999965 1 Tc Tc2 1 0.73788009 0.99999972 0.73788037 1 Ge Ge3 1 -0.00000017 0.50000000 0.49999983 1 " Ti3Pd,agm002190784,0.6767560556942175,241.31702601474308,209.69523200744908,6.935942044080252,"# generated using pymatgen data_Ti3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99469412 _cell_length_b 4.99469412 _cell_length_c 4.99469412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Pd _chemical_formula_sum 'Ti6 Pd2' _cell_volume 124.60248080 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Ti Ti1 1 0.50000000 0.75000000 0.00000000 1 Ti Ti2 1 0.25000000 0.00000000 0.50000000 1 Ti Ti3 1 0.75000000 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.25000000 1 Ti Ti5 1 0.00000000 0.50000000 0.75000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 " LiGaRhSn,agm001333946,0.520181540824207,178.17576533529316,127.60253383735444,1.852810961814484,"# generated using pymatgen data_LiGaSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42417913 _cell_length_b 4.42417913 _cell_length_c 4.42417913 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaSnRh _chemical_formula_sum 'Li1 Ga1 Sn1 Rh1' _cell_volume 61.23265790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.25000000 0.75000000 -0.25000000 1 Sn Sn2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " HNiNbRu2,agm001616448,0.2581896387522251,358.9843508747074,277.95629900762725,0.0235237723657242,"# generated using pymatgen data_NbNiHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91229865 _cell_length_b 3.91229865 _cell_length_c 3.65739674 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNiHRu2 _chemical_formula_sum 'Nb1 Ni1 H1 Ru2' _cell_volume 55.98040977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Ni Ni1 1 0.00000000 0.00000000 0.49999989 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.50000000 0.00000000 1 " HV2Rh2,agm003402361,0.6163950027462478,349.2134092666727,222.60802646653335,5.70965910617674,"# generated using pymatgen data_V2HRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83033439 _cell_length_b 3.83033439 _cell_length_c 3.72731755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2HRh2 _chemical_formula_sum 'V2 H1 Rh2' _cell_volume 54.68519608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 Rh Rh4 1 0.00000000 0.00000000 0.50000010 1 " HCY2,agm003615694,0.2954470690679379,477.892069285116,310.07535872093257,0.1299096516272713,"# generated using pymatgen data_Y2HC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03737035 _cell_length_b 6.03737054 _cell_length_c 6.03737035 _cell_angle_alpha 34.39298864 _cell_angle_beta 34.39303184 _cell_angle_gamma 34.39298864 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2HC _chemical_formula_sum 'Y2 H1 C1' _cell_volume 62.62983221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25648115 0.25648040 0.25648115 1 Y Y1 1 0.74351975 0.74351757 0.74351975 1 H H2 1 0.50000045 0.49999899 0.50000045 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " CTi2Hg,agm005103708,0.3062669449687465,376.8389675357131,204.51693966426885,0.1219522229784687,"# generated using pymatgen data_Ti2HgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21586425 _cell_length_b 7.21586447 _cell_length_c 7.21586425 _cell_angle_alpha 24.67521864 _cell_angle_beta 24.67525762 _cell_angle_gamma 24.67521864 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2HgC _chemical_formula_sum 'Ti2 Hg1 C1' _cell_volume 57.58534422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94704328 0.94703944 0.94704328 1 Ti Ti1 1 0.72019315 0.72019023 0.72019315 1 Hg Hg2 1 0.50027695 0.50027492 0.50027695 1 C C3 1 0.33249010 0.33248875 0.33249010 1 " ScCuZr2,agm003178143,0.7663956965741529,178.4528291006677,153.6271645195478,6.857934915569415,"# generated using pymatgen data_Zr2ScCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15727496 _cell_length_b 3.15727496 _cell_length_c 7.84837935 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScCu _chemical_formula_sum 'Zr2 Sc1 Cu1' _cell_volume 78.23566825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00320572 1 Zr Zr1 1 0.50000000 0.50000000 0.28182877 1 Sc Sc2 1 0.50000000 0.50000000 0.71369527 1 Cu Cu3 1 0.00000000 0.00000000 0.50126997 1 " TiPd3,agm002191293,0.1511139785019832,244.91089116871,212.70116960939063,6.243015335113326e-11,"# generated using pymatgen data_TiPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47965804 _cell_length_b 5.47965612 _cell_length_c 4.44205191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPd3 _chemical_formula_sum 'Ti2 Pd6' _cell_volume 115.51036938 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999988 1 Ti Ti1 1 0.33333351 0.66666701 0.74999975 1 Pd Pd2 1 0.83281810 0.16718201 0.74999975 1 Pd Pd3 1 0.33436400 0.16718201 0.74999975 1 Pd Pd4 1 0.83281816 0.66563633 0.74999975 1 Pd Pd5 1 0.16718223 0.83281845 0.24999988 1 Pd Pd6 1 0.66563623 0.83281845 0.24999988 1 Pd Pd7 1 0.16718207 0.33436413 0.24999988 1 " ScYRuRh,agm001308223,0.1295636651602209,232.9838486556645,203.2327228783853,3.4218654934508924e-22,"# generated using pymatgen data_YScRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62622769 _cell_length_b 4.62622769 _cell_length_c 4.62622769 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScRuRh _chemical_formula_sum 'Y1 Sc1 Ru1 Rh1' _cell_volume 70.01095708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " TiV2Mn,agm001116697,0.5809619757383588,304.4141155755124,269.5225089389573,5.729283888244592,"# generated using pymatgen data_TiMnV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88229755 _cell_length_b 2.88229755 _cell_length_c 6.23814217 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnV2 _chemical_formula_sum 'Ti1 Mn1 V2' _cell_volume 51.82423411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Mn Mn1 1 0.50000000 0.50000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.77720519 1 V V3 1 0.00000000 0.00000000 0.22279477 1 " BeCo2Tc,agm003191621,0.2830849408669891,328.73537469002974,290.1610461238499,0.0769755100590803,"# generated using pymatgen data_BeCo2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58207415 _cell_length_b 2.58207415 _cell_length_c 6.11188571 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2Tc _chemical_formula_sum 'Be1 Co2 Tc1' _cell_volume 40.74859545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Co Co1 1 0.00000000 0.00000000 0.71431160 1 Co Co2 1 0.00000000 0.00000000 0.28568832 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " NiGaRh2,agm002168125,0.3134176692052933,214.30015450605308,166.8041895008577,0.1229611809007997,"# generated using pymatgen data_GaNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06803444 _cell_length_b 4.06803444 _cell_length_c 3.06937674 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNiRh2 _chemical_formula_sum 'Ga1 Ni1 Rh2' _cell_volume 50.79482164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.50000000 1 " Ti2MnHg,agm001116713,0.6499560818286976,238.15567906009903,174.08227868023573,5.1878300393683965,"# generated using pymatgen data_Ti2MnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99356923 _cell_length_b 2.99356923 _cell_length_c 6.86312865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnHg _chemical_formula_sum 'Ti2 Mn1 Hg1' _cell_volume 61.50363034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79640216 1 Ti Ti1 1 0.00000000 0.00000000 0.20359793 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000004 1 " TiW3,agm001829904,0.3788360909737798,263.7435803972224,219.8830442727561,0.6766430150789615,"# generated using pymatgen data_TiW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45053643 _cell_length_b 4.45053643 _cell_length_c 3.13336012 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiW3 _chemical_formula_sum 'Ti1 W3' _cell_volume 62.06332401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 W W1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 0.50000000 0.49999972 1 W W3 1 0.50000000 0.00000000 0.49999972 1 " Nb2WRe,agm002166704,0.2285109239038664,257.2514134401356,235.64907096682123,0.0027736886594741,"# generated using pymatgen data_Nb2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50946296 _cell_length_b 4.50946296 _cell_length_c 4.50946296 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReW _chemical_formula_sum 'Nb2 Re1 W1' _cell_volume 64.84245857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " B2TiCo2,agm002199809,0.2951686282874834,474.4060189322478,374.4561205715521,0.155287631416214,"# generated using pymatgen data_Ti(CoB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73913319 _cell_length_b 4.73913319 _cell_length_c 4.73913319 _cell_angle_alpha 59.91975253 _cell_angle_beta 41.35708174 _cell_angle_gamma 41.35708174 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(CoB)2 _chemical_formula_sum 'Ti1 Co2 B2' _cell_volume 45.99582670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.50000000 0.75000000 0.25000000 1 Co Co2 1 0.50000000 0.25000000 -0.25000000 1 B B3 1 0.00000000 0.61075238 0.61075238 1 B B4 1 0.00000000 0.38924762 0.38924762 1 " P2Ni2Zr,agm002177876,0.3455814273992768,327.2395156826315,260.91857503900667,0.4281425785757485,"# generated using pymatgen data_Zr(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66271910 _cell_length_b 3.66271782 _cell_length_c 6.03555672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(NiP)2 _chemical_formula_sum 'Zr1 Ni2 P2' _cell_volume 70.12211248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63542691 1 Ni Ni2 1 0.66666672 0.33333345 0.36457279 1 P P3 1 0.33333351 0.66666701 0.26599204 1 P P4 1 0.66666672 0.33333345 0.73400771 1 " HfRe2,agm001631258,1.229199352641576,165.53104374544415,148.03785762157557,14.78058263915265,"# generated using pymatgen data_HfRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22893425 _cell_length_b 5.22893425 _cell_length_c 5.22893425 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfRe2 _chemical_formula_sum 'Hf2 Re4' _cell_volume 101.09380544 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 -0.75000000 2.25000000 -0.75000000 1 Re Re2 1 -0.12500000 0.87500000 -0.62500000 1 Re Re3 1 -0.62500000 0.87500000 -0.12500000 1 Re Re4 1 -0.12500000 0.37500000 -0.12500000 1 Re Re5 1 -0.12500000 0.87500000 -0.12500000 1 " TiCrTaOs,agm001294141,0.2395524487203807,307.7146596269833,272.1189378576576,0.0073939035659519,"# generated using pymatgen data_TaTiCrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34388057 _cell_length_b 4.34388057 _cell_length_c 4.34388057 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiCrOs _chemical_formula_sum 'Ta1 Ti1 Cr1 Os1' _cell_volume 57.95869949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " N3Zr4,agm002164047,0.5391352984347216,428.9702227130017,304.45907411924605,5.04248782119185,"# generated using pymatgen data_Zr4N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60111132 _cell_length_b 5.60111132 _cell_length_c 5.60111132 _cell_angle_alpha 70.07503860 _cell_angle_beta 47.90247392 _cell_angle_gamma 47.90247392 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4N3 _chemical_formula_sum 'Zr4 N3' _cell_volume 94.84451016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76323550 0.76323550 1 Zr Zr2 1 0.00000000 0.23676505 0.23676505 1 Zr Zr3 1 -0.50000000 0.50000000 0.00000000 1 N N4 1 0.50000000 0.25000015 -0.24999985 1 N N5 1 -0.50000000 0.75000015 0.25000015 1 N N6 1 0.00000000 0.00000000 0.00000000 1 " Ni3Cu2Ga,agm003434146,0.1191283751695023,243.74858063863985,196.61460760492028,1.474921167966607e-41,"# generated using pymatgen data_GaCu2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96825543 _cell_length_b 3.96825405 _cell_length_c 4.86272402 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCu2Ni3 _chemical_formula_sum 'Ga1 Cu2 Ni3' _cell_volume 66.31462082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.66666672 0.33333345 0.34410726 1 Cu Cu2 1 0.33333351 0.66666701 0.65589241 1 Ni Ni3 1 0.00000000 0.00000000 0.49999984 1 Ni Ni4 1 0.66666672 0.33333345 0.83982827 1 Ni Ni5 1 0.33333351 0.66666701 0.16017140 1 " TiMo2Ta,agm001116205,0.690140352215863,242.2918636942284,208.0235718567904,7.239108458178481,"# generated using pymatgen data_TaTiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16295779 _cell_length_b 3.16295779 _cell_length_c 6.33802022 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiMo2 _chemical_formula_sum 'Ta1 Ti1 Mo2' _cell_volume 63.40746838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Mo Mo2 1 0.00000000 0.00000000 0.74867311 1 Mo Mo3 1 0.00000000 0.00000000 0.25132684 1 " ZnNbRu2,agm002360225,0.4083208178776443,231.3859888931568,209.3316108210525,1.001464471245459,"# generated using pymatgen data_NbZnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32410528 _cell_length_b 4.32410528 _cell_length_c 4.32410528 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnRu2 _chemical_formula_sum 'Nb1 Zn1 Ru2' _cell_volume 57.17073560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " ScMo4Hf,agm001184445,0.3403841091314929,242.85145888272623,214.3972959591539,0.3135228126499581,"# generated using pymatgen data_HfScMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30402640 _cell_length_b 5.30402640 _cell_length_c 5.30402640 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScMo4 _chemical_formula_sum 'Hf1 Sc1 Mo4' _cell_volume 105.51204338 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 -0.87447200 1.62482400 -0.37517600 1 Mo Mo3 1 -0.37517600 1.12552800 -0.37517600 1 Mo Mo4 1 -0.37517600 1.62482400 -0.87447200 1 Mo Mo5 1 -0.37517600 1.62482400 -0.37517600 1 " LiMoPt6,agm003774375,0.3092435689715076,190.1481259192001,169.16447776429874,0.1102415856167169,"# generated using pymatgen data_LiMoPt6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88685052 _cell_length_b 3.88685052 _cell_length_c 7.66931966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoPt6 _chemical_formula_sum 'Li1 Mo1 Pt6' _cell_volume 115.86506699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.50000005 1 Pt Pt2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000005 1 Pt Pt4 1 0.50000000 0.00000000 0.25032362 1 Pt Pt5 1 0.50000000 0.00000000 0.74967653 1 Pt Pt6 1 0.00000000 0.50000000 0.25032362 1 Pt Pt7 1 0.00000000 0.50000000 0.74967653 1 " BeGaZr,agm001267734,0.3081000663941477,352.5633766894634,240.9421746452716,0.1518979647602513,"# generated using pymatgen data_ZrBeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97196655 _cell_length_b 3.97196517 _cell_length_c 3.29645023 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBeGa _chemical_formula_sum 'Zr1 Be1 Ga1' _cell_volume 45.03893558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999988 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.33333351 0.66666701 0.00000000 1 " Cr2RuIr,agm003176871,0.9512505231142732,234.7053532852351,201.4656536406276,13.730041105522098,"# generated using pymatgen data_Cr2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72534775 _cell_length_b 3.72534775 _cell_length_c 3.62944985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2IrRu _chemical_formula_sum 'Cr2 Ir1 Ru1' _cell_volume 50.37028843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.50000000 0.00000000 1 Ir Ir2 1 0.50000000 0.50000000 0.50000021 1 Ru Ru3 1 0.00000000 0.00000000 0.50000021 1 " Ru2Rh2Pt,agm003386738,0.4074315083784259,255.3302016054604,231.49636812757169,1.094180531132861,"# generated using pymatgen data_Ru2PtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70265459 _cell_length_b 2.70265364 _cell_length_c 10.88621429 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2PtRh2 _chemical_formula_sum 'Ru2 Pt1 Rh2' _cell_volume 68.86338964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.90527839 1 Ru Ru1 1 0.66666672 0.33333345 0.09472168 1 Pt Pt2 1 0.00000000 0.00000000 0.50000002 1 Rh Rh3 1 0.66666672 0.33333345 0.71029561 1 Rh Rh4 1 0.33333351 0.66666701 0.28970447 1 " SiCoY,agm002241581,0.2904632848246373,285.02434941977964,229.65130942329765,0.0805994191767382,"# generated using pymatgen data_YCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90618559 _cell_length_b 3.90618559 _cell_length_c 6.62535951 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCoSi _chemical_formula_sum 'Y2 Co2 Si2' _cell_volume 101.09162955 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32025983 1 Y Y1 1 0.50000000 0.00000000 0.67974029 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.81306364 1 Si Si5 1 0.50000000 0.00000000 0.18693648 1 " HVMo2Pt,agm001617404,0.6801380770103709,285.89554685297736,214.02713593627075,7.198956350114149,"# generated using pymatgen data_VMo2HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91471064 _cell_length_b 3.91471064 _cell_length_c 3.93162219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo2HPt _chemical_formula_sum 'V1 Mo2 H1 Pt1' _cell_volume 60.25195036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 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 Pt Pt4 1 0.50000000 0.50000000 0.50000020 1 " AlZnY2,agm003186233,0.3229847439085401,197.1803944212931,158.69382239193448,0.1521244301273335,"# generated using pymatgen data_Y2AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51712499 _cell_length_b 3.51712499 _cell_length_c 7.20227710 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AlZn _chemical_formula_sum 'Y2 Al1 Zn1' _cell_volume 89.09337886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75614365 1 Y Y1 1 0.00000000 0.00000000 0.24385655 1 Al Al2 1 0.50000000 0.50000000 0.50000010 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " Ti2PdSb,agm001228359,0.5170780810248081,207.3124966586209,163.70374888772528,2.3211184126748674,"# generated using pymatgen data_Ti2SbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98987391 _cell_length_b 3.98987391 _cell_length_c 4.17616910 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SbPd _chemical_formula_sum 'Ti2 Sb1 Pd1' _cell_volume 66.48082780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb2 1 0.00000000 0.00000000 0.49999990 1 Pd Pd3 1 0.50000000 0.50000000 0.49999990 1 " TiNbMoW,agm001293966,0.5795116623150927,254.68801962730996,223.87448923332693,4.721715449033574,"# generated using pymatgen data_TiNbMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48304551 _cell_length_b 4.48304551 _cell_length_c 4.48304551 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbMoW _chemical_formula_sum 'Ti1 Nb1 Mo1 W1' _cell_volume 63.70953644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " VTcTa2,agm001146599,0.2966704686376707,292.33561447408806,262.4053667464135,0.1144859878525694,"# generated using pymatgen data_Ta2VTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12575928 _cell_length_b 3.12575928 _cell_length_c 6.32505830 _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 61.79816668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75009436 1 Ta Ta1 1 0.00000000 0.00000000 0.24990544 1 V V2 1 0.50000000 0.50000000 0.49999990 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " MoTaZr2,subst215533,1.2596111554638414,162.90629704130328,107.54751699771629,11.330216082733722,"# generated using pymatgen data_Zr2TaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26417498 _cell_length_b 3.26417498 _cell_length_c 7.17769031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TaMo _chemical_formula_sum 'Zr2 Ta1 Mo1' _cell_volume 76.47712956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.51771555 1 Zr Zr1 1 0.00000000 0.00000000 0.98525105 1 Zr Zr2 1 0.50000000 0.50000000 0.27920170 1 Ta Ta3 1 0.50000000 0.50000000 0.71783170 1 " TcHf2Os,agm002743267,0.2714018999977166,223.93225499059716,210.2084165333152,0.0340322817364325,"# generated using pymatgen data_Hf2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55758537 _cell_length_b 4.55758537 _cell_length_c 4.55758537 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcOs _chemical_formula_sum 'Hf2 Tc1 Os1' _cell_volume 66.94057492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 -0.25000000 0.75000000 -0.25000000 1 Hf Hf1 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 " MgPt,agm002161066,0.151667768489686,213.6654231547796,143.08057160851848,5.89511577713669e-11,"# generated using pymatgen data_MgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12971541 _cell_length_b 3.12971541 _cell_length_c 3.12971541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPt _chemical_formula_sum 'Mg1 Pt1' _cell_volume 30.65593344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 " MgAsRu,agm003270975,0.7091452060264763,184.06236396397347,142.78376590750955,5.333056894158687,"# generated using pymatgen data_MgAsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12629156 _cell_length_b 4.12629156 _cell_length_c 5.95382609 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAsRu _chemical_formula_sum 'Mg2 As2 Ru2' _cell_volume 101.37152239 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.81607838 1 Mg Mg1 1 0.50000000 0.00000000 0.18392189 1 As As2 1 0.00000000 0.50000000 0.26892709 1 As As3 1 0.50000000 0.00000000 0.73107319 1 Ru Ru4 1 0.50000000 0.50000000 0.50000014 1 Ru Ru5 1 0.00000000 0.00000000 0.50000014 1 " LiRu2Ta,agm002695824,0.5630087125700233,212.9576932613202,173.239369243892,3.32810302947136,"# generated using pymatgen data_LiTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27241390 _cell_length_b 4.27241390 _cell_length_c 4.27241390 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaRu2 _chemical_formula_sum 'Li1 Ta1 Ru2' _cell_volume 55.14484993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 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 " LiCaZn2,agm003173710,0.4134517188405041,212.883482225006,140.32632182444203,0.7207073244203864,"# generated using pymatgen data_LiCaZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62348152 _cell_length_b 5.62347979 _cell_length_c 5.62348152 _cell_angle_alpha 45.25929275 _cell_angle_beta 45.25930612 _cell_angle_gamma 45.25929275 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaZn2 _chemical_formula_sum 'Li1 Ca1 Zn2' _cell_volume 81.70807343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.70715657 0.70715817 0.70715657 1 Ca Ca1 1 0.50896366 0.50896481 0.50896366 1 Zn Zn2 1 0.98206626 0.98206847 0.98206626 1 Zn Zn3 1 0.30261318 0.30261387 0.30261318 1 " Al3ZnBa,agm002327467,0.3556225110501549,244.3795206934093,178.986882876065,0.3616481168622844,"# generated using pymatgen data_BaAl3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42248091 _cell_length_b 6.42248091 _cell_length_c 6.42248091 _cell_angle_alpha 59.07285763 _cell_angle_beta 40.80186027 _cell_angle_gamma 40.80186027 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl3Zn _chemical_formula_sum 'Ba1 Al3 Zn1' _cell_volume 112.02937732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.25000004 -0.24999996 1 Al Al1 1 -0.50000000 0.63000849 0.13000849 1 Al Al2 1 -0.50000000 0.86999159 0.36999159 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.00000000 0.50000008 0.50000008 1 " V2Cr2Mo,agm003397941,0.3166961304316676,336.0321139556219,283.93742059995066,0.2295444677236684,"# generated using pymatgen data_V2Cr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86121771 _cell_length_b 4.86121826 _cell_length_c 4.86121771 _cell_angle_alpha 50.61576762 _cell_angle_beta 50.61574561 _cell_angle_gamma 50.61576762 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Cr2Mo _chemical_formula_sum 'V2 Cr2 Mo1' _cell_volume 63.24439101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79768915 0.79768915 0.79768915 1 V V1 1 0.20231112 0.20231112 0.20231112 1 Cr Cr2 1 0.59717766 0.59717766 0.59717766 1 Cr Cr3 1 0.40282264 0.40282264 0.40282264 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 " AlTiZn,agm001259606,0.2047253262738996,303.3361222324434,257.2561597329875,0.0002637302141616,"# generated using pymatgen data_TiAlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23270698 _cell_length_b 4.23270550 _cell_length_c 2.92192228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlZn _chemical_formula_sum 'Ti1 Al1 Zn1' _cell_volume 45.33519612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.66666672 0.33333345 0.00000000 1 " ScRhSb,agm002184773,0.3900783341835843,216.7710557759003,192.6020779503969,0.7086877850756917,"# generated using pymatgen data_ScSbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41679534 _cell_length_b 4.41679534 _cell_length_c 4.41679534 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSbRh _chemical_formula_sum 'Sc1 Sb1 Rh1' _cell_volume 60.92658429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 -0.25000000 0.75000000 -0.25000000 1 " MoRh2Pt,agm003183259,0.5644839128545008,229.57784642050967,217.536929414296,4.2007330618797765,"# generated using pymatgen data_MoPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68571772 _cell_length_b 4.68571772 _cell_length_c 4.68571772 _cell_angle_alpha 71.40873172 _cell_angle_beta 48.74530400 _cell_angle_gamma 48.74530400 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPtRh2 _chemical_formula_sum 'Mo1 Pt1 Rh2' _cell_volume 56.90762313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000025 0.50000025 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.25000010 -0.24999990 1 Rh Rh3 1 -0.50000000 0.75000010 0.25000010 1 " CZnZr2,agm003627416,0.263312577462333,374.0961968162976,229.9336147399788,0.0253735392922085,"# generated using pymatgen data_Zr2ZnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18084526 _cell_length_b 7.18084463 _cell_length_c 7.18084526 _cell_angle_alpha 26.51062670 _cell_angle_beta 26.51065925 _cell_angle_gamma 26.51062670 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnC _chemical_formula_sum 'Zr2 Zn1 C1' _cell_volume 65.02924525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27226318 0.27226318 0.27226318 1 Zr Zr1 1 0.72773657 0.72773657 0.72773657 1 Zn Zn2 1 0.49999986 0.49999986 0.49999986 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " MgAlNiRh,agm001917514,0.1382854715632925,293.9566955253723,237.375581547836,9.859035426381969e-16,"# generated using pymatgen data_MgAlNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20474782 _cell_length_b 4.20474782 _cell_length_c 4.20474782 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlNiRh _chemical_formula_sum 'Mg1 Al1 Ni1 Rh1' _cell_volume 52.56599180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " NiZn3Pd2,agm003437787,0.1780493109176698,203.46528379185068,165.3776173951276,1.5882082553604592e-06,"# generated using pymatgen data_Zn3NiPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81363733 _cell_length_b 2.81363733 _cell_length_c 9.80866613 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3NiPd2 _chemical_formula_sum 'Zn3 Ni1 Pd2' _cell_volume 77.65084531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.00000000 0.00000000 0.65098582 1 Zn Zn2 1 0.00000000 0.00000000 0.34901423 1 Ni Ni3 1 0.50000000 0.50000000 0.50000003 1 Pd Pd4 1 0.50000000 0.50000000 0.82502324 1 Pd Pd5 1 0.50000000 0.50000000 0.17497682 1 " TiNbMo,agm001259719,0.7417376666055766,237.3211992460232,201.3765945522999,8.350985326765224,"# generated using pymatgen data_TiNbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46192856 _cell_length_b 4.46192700 _cell_length_c 2.82849683 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbMo _chemical_formula_sum 'Ti1 Nb1 Mo1' _cell_volume 48.76759620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01935992 1 Nb Nb1 1 0.33333351 0.66666701 0.63435539 1 Mo Mo2 1 0.66666672 0.33333345 0.34628422 1 " RuRe3,agm003163058,0.7931577802191163,205.2824214915753,194.21922530550376,9.298825455933068,"# generated using pymatgen data_Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85067173 _cell_length_b 3.85067173 _cell_length_c 3.85067173 _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 57.09650035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " MoTc3,subst43794,5.643672605053525,94.18983101908675,8.092580206552155,3.3349574001120668,"# generated using pymatgen data_Tc3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73523321 _cell_length_b 2.73523321 _cell_length_c 8.88233186 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Mo _chemical_formula_sum 'Tc3 Mo1' _cell_volume 57.55013546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.00000000 1 Tc Tc1 1 0.66666700 0.33333300 0.75772938 1 Tc Tc2 1 0.66666700 0.33333300 0.24227062 1 Mo Mo3 1 0.33333300 0.66666700 0.50000000 1 " Ir2MoRu,subst1138033,0.711616576346381,221.1156468161668,208.5623949515845,7.804213859288145,"# generated using pymatgen data_MoIr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85833283 _cell_length_b 2.70509865 _cell_length_c 6.05743346 _cell_angle_alpha 63.47251182 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoIr2Ru _chemical_formula_sum 'Mo1 Ru1 Ir2' _cell_volume 56.56641915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Mo Mo1 1 0.50000000 0.25000000 0.25000000 1 Ir Ir2 1 0.00000000 0.00557574 0.99428882 1 Ir Ir3 1 0.00000000 0.49442426 0.50571118 1 " Ti2RhW,agm001228390,0.3944037990185497,264.5507047422355,229.62960607303447,0.9021913213033464,"# generated using pymatgen data_Ti2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39513369 _cell_length_b 4.39513369 _cell_length_c 3.07210615 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2RhW _chemical_formula_sum 'Ti2 Rh1 W1' _cell_volume 59.34448952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh2 1 0.50000000 0.50000000 0.49999971 1 W W3 1 0.00000000 0.00000000 0.49999971 1 " Be4TiRh,agm001171343,0.526113483927192,494.5905139468378,376.2159087865374,5.695602682709179,"# generated using pymatgen data_TiBe4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36438029 _cell_length_b 4.36438029 _cell_length_c 4.36438029 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe4Rh _chemical_formula_sum 'Ti1 Be4 Rh1' _cell_volume 58.78313697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.87403490 1.62467830 -0.37532170 1 Be Be2 1 -0.37532170 1.12596510 -0.37532170 1 Be Be3 1 -0.37532170 1.62467830 -0.87403490 1 Be Be4 1 -0.37532170 1.62467830 -0.37532170 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " Ti2MnNi,agm001115646,0.360905442380563,279.0283805299064,239.1714457389864,0.5349356878507983,"# generated using pymatgen data_Ti2MnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97410133 _cell_length_b 2.97410133 _cell_length_c 5.80893143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnNi _chemical_formula_sum 'Ti2 Mn1 Ni1' _cell_volume 51.38161747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75796817 1 Ti Ti1 1 0.00000000 0.00000000 0.24203204 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000010 1 " Ti2MnRe,agm002744505,0.4117583394160062,290.999479811252,252.21644197062872,1.2641436043482248,"# generated using pymatgen data_Ti2MnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27247938 _cell_length_b 4.27247938 _cell_length_c 4.27247938 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnRe _chemical_formula_sum 'Ti2 Mn1 Re1' _cell_volume 55.14738555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " HMoReRu2,subst1449090,0.6429110249222499,300.66448268826167,211.85260557324108,6.1284511597608375,"# generated using pymatgen data_ReMoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85538867 _cell_length_b 3.85538867 _cell_length_c 3.93097957 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoHRu2 _chemical_formula_sum 'Re1 Mo1 H1 Ru2' _cell_volume 58.43016582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " BeGeRu2,agm002646960,0.4755732794480514,252.974457938828,207.70046779820336,2.0967541322423267,"# generated using pymatgen data_BeGeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08426742 _cell_length_b 4.08426742 _cell_length_c 4.08426742 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGeRu2 _chemical_formula_sum 'Be1 Ge1 Ru2' _cell_volume 48.17564223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 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 " Mo2Os2,subst1138369,1.1786131201939951,194.96237153493544,172.52447285189777,16.300349525373363,"# generated using pymatgen data_MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75982115 _cell_length_b 4.43591204 _cell_length_c 4.78061625 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs _chemical_formula_sum 'Mo2 Os2' _cell_volume 58.52585228 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.82875711 1 Mo Mo1 1 0.00000000 0.25000000 0.17124289 1 Os Os2 1 0.50000000 0.75000000 0.32883499 1 Os Os3 1 0.50000000 0.25000000 0.67116501 1 " Si6Rb,agm005404799,0.428535132101763,369.5524315829147,221.53817949916996,1.3741630918306815,"# generated using pymatgen data_RbSi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84154722 _cell_length_b 5.84154722 _cell_length_c 5.84154722 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSi6 _chemical_formula_sum 'Rb1 Si6' _cell_volume 153.44819508 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.75000000 -0.50000000 0.25000000 1 Si Si2 1 0.50000000 0.25000000 0.25000000 1 Si Si3 1 0.25000000 0.25000000 -0.50000000 1 Si Si4 1 0.25000000 0.50000000 -0.25000000 1 Si Si5 1 0.50000000 -0.25000000 -0.25000000 1 Si Si6 1 0.75000000 -0.25000000 0.50000000 1 " ZnRh7,agm002360726,0.4270376802576252,242.09927055302663,231.4261177180179,1.4042741800382414,"# generated using pymatgen data_ZnRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34350963 _cell_length_b 5.34350963 _cell_length_c 5.34350963 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRh7 _chemical_formula_sum 'Zn1 Rh7' _cell_volume 107.88592565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " CrMo6Re,agm003768622,0.6544016524688334,256.6683637540356,233.92850425557629,7.063927074324783,"# generated using pymatgen data_CrReMo6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92701447 _cell_length_b 4.92701447 _cell_length_c 4.92701447 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrReMo6 _chemical_formula_sum 'Cr1 Re1 Mo6' _cell_volume 119.60559958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.00000000 0.50000000 0.24717550 1 Mo Mo3 1 0.75282460 0.00000000 0.50000000 1 Mo Mo4 1 0.50000000 0.24717550 0.00000000 1 Mo Mo5 1 0.24717550 0.00000000 0.50000000 1 Mo Mo6 1 0.00000000 0.50000000 0.75282460 1 Mo Mo7 1 0.50000000 0.75282460 0.00000000 1 " Cr3Ru,agm003261468,1.6710751914663005,223.36428266963824,192.605629075909,27.501486607314405,"# generated using pymatgen data_Cr3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57216464 _cell_length_b 4.57216464 _cell_length_c 4.57216464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Ru _chemical_formula_sum 'Cr6 Ru2' _cell_volume 95.57968186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.50000000 1 Cr Cr1 1 0.00000000 0.75000000 0.50000000 1 Cr Cr2 1 0.25000000 0.50000000 0.00000000 1 Cr Cr3 1 0.50000000 0.00000000 0.25000000 1 Cr Cr4 1 0.50000000 0.00000000 0.75000000 1 Cr Cr5 1 0.75000000 0.50000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.00000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " Mn4NbTc,agm001179882,0.7665098599536357,284.5029429601527,256.6905445133746,11.439356634421143,"# generated using pymatgen data_Mn4NbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68535974 _cell_length_b 4.68535974 _cell_length_c 4.68535974 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4NbTc _chemical_formula_sum 'Mn4 Nb1 Tc1' _cell_volume 72.73004018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87069500 1.62356500 -0.37643500 1 Mn Mn1 1 -0.37643500 1.12930500 -0.37643500 1 Mn Mn2 1 -0.37643500 1.62356500 -0.87069500 1 Mn Mn3 1 -0.37643500 1.62356500 -0.37643500 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " Mg2RhIn,agm003186753,0.3798947494484579,172.0368786154276,132.0585736620971,0.4138333745860701,"# generated using pymatgen data_Mg2InRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07907374 _cell_length_b 5.07907374 _cell_length_c 5.07907374 _cell_angle_alpha 69.04394349 _cell_angle_beta 47.24803624 _cell_angle_gamma 47.24803624 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2InRh _chemical_formula_sum 'Mg2 In1 Rh1' _cell_volume 69.34310022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999985 0.24999985 1 Mg Mg1 1 0.00000000 0.49999990 0.49999990 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.24999985 0.74999985 1 " HNCr2,agm001946497,0.4456286191274077,569.1170153104579,465.4595732220546,3.49610676373651,"# generated using pymatgen data_Cr2HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77199243 _cell_length_b 4.77199251 _cell_length_c 4.77199243 _cell_angle_alpha 32.88691452 _cell_angle_beta 32.88690913 _cell_angle_gamma 32.88691452 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HN _chemical_formula_sum 'Cr2 H1 N1' _cell_volume 28.50622279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25595296 0.25595296 0.25595296 1 Cr Cr1 1 0.74404672 0.74404672 0.74404672 1 H H2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.49999982 0.49999982 0.49999982 1 " Hf2IrV,subst1669555,1.7200079345641974,129.50306437468677,55.55464380704844,8.526423228690977,"# generated using pymatgen data_Hf2VIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22437471 _cell_length_b 3.22437471 _cell_length_c 6.54965879 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2VIr _chemical_formula_sum 'Hf2 V1 Ir1' _cell_volume 68.09413188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74930301 1 Hf Hf2 1 0.00000000 0.00000000 0.25069699 1 V V3 1 0.50000000 0.50000000 0.00000000 1 " HfRhTiZr,subst1676216,0.8367661966647015,194.93482747379588,174.76206850009268,9.36866721727868,"# generated using pymatgen data_HfZrTiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63701409 _cell_length_b 4.63701409 _cell_length_c 4.63701409 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTiRh _chemical_formula_sum 'Hf1 Zr1 Ti1 Rh1' _cell_volume 70.50180690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.50000000 0.50000000 0.50000000 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.25000000 0.25000000 0.25000000 1 " LiCu2Pd,agm001211561,0.1405507978821159,281.6028726158321,219.1711121658632,1.207813643123882e-14,"# generated using pymatgen data_LiCu2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61694209 _cell_length_b 3.61694209 _cell_length_c 3.76338485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu2Pd _chemical_formula_sum 'Li1 Cu2 Pd1' _cell_volume 49.23361710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 1 Cu Cu1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.50000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000019 1 " MgVPt2,agm001119329,0.4631680093305742,226.37589255758004,176.36941422705033,1.5855840585935257,"# generated using pymatgen data_MgVPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78462943 _cell_length_b 2.78462943 _cell_length_c 7.52199695 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVPt2 _chemical_formula_sum 'Mg1 V1 Pt2' _cell_volume 58.32677568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.49999993 1 Pt Pt2 1 0.00000000 0.00000000 0.73617902 1 Pt Pt3 1 0.00000000 0.00000000 0.26382083 1 " LiScTl2,agm002693723,0.3094844976343624,172.54526983492812,119.19815951245567,0.0783388677197717,"# generated using pymatgen data_LiScTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93372714 _cell_length_b 4.93372714 _cell_length_c 4.93372714 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScTl2 _chemical_formula_sum 'Li1 Sc1 Tl2' _cell_volume 84.92007808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 0.75000000 0.75000000 0.75000000 1 Tl Tl3 1 0.25000000 0.25000000 0.25000000 1 " P2Fe2Y,agm002177762,0.1987630794362947,396.01154868560747,339.3793915358927,0.0001548765147473,"# generated using pymatgen data_Y(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40437555 _cell_length_b 5.40437555 _cell_length_c 5.40437555 _cell_angle_alpha 59.25358064 _cell_angle_beta 40.92045370 _cell_angle_gamma 40.92045370 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(FeP)2 _chemical_formula_sum 'Y1 Fe2 P2' _cell_volume 67.06322017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000008 0.25000008 1 Fe Fe2 1 0.50000000 0.25000008 -0.24999992 1 P P3 1 0.00000000 0.63297217 0.63297217 1 P P4 1 0.00000000 0.36702819 0.36702819 1 " TiZrTc2,agm001116897,0.4665070747760634,253.68581779432807,231.4435524805108,2.1438811885212314,"# generated using pymatgen data_ZrTiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16126443 _cell_length_b 3.16126443 _cell_length_c 6.33092517 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiTc2 _chemical_formula_sum 'Zr1 Ti1 Tc2' _cell_volume 63.26868797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.76253066 1 Tc Tc3 1 0.00000000 0.00000000 0.23746944 1 " Nb2RuPd,agm001121542,0.7658525653595374,191.183891059386,157.3103701229106,7.023054159993876,"# generated using pymatgen data_Nb2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85077499 _cell_length_b 2.85077499 _cell_length_c 7.70817058 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2PdRu _chemical_formula_sum 'Nb2 Pd1 Ru1' _cell_volume 62.64367061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76436385 1 Nb Nb1 1 0.00000000 0.00000000 0.23563597 1 Pd Pd2 1 0.50000000 0.50000000 0.49999993 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Al3Ni2Y,agm002195906,0.3576905981171316,260.0716391181111,217.91157431857323,0.4581929132450122,"# generated using pymatgen data_YAl3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21151866 _cell_length_b 5.21151683 _cell_length_c 3.95296296 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl3Ni2 _chemical_formula_sum 'Y1 Al3 Ni2' _cell_volume 92.97833555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000012 0.50000023 0.50000000 1 Al Al2 1 0.50000012 0.50000023 0.50000000 1 Al Al3 1 0.50000000 0.00000000 0.50000000 1 Ni Ni4 1 0.66666672 0.33333345 0.00000000 1 Ni Ni5 1 0.33333351 0.66666701 0.00000000 1 " LiSc2Fe,agm003192203,0.1966370513293748,304.5258453848866,251.8542126698529,8.392673282184883e-05,"# generated using pymatgen data_LiSc2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06867535 _cell_length_b 3.06867535 _cell_length_c 7.86115759 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Fe _chemical_formula_sum 'Li1 Sc2 Fe1' _cell_volume 74.02670029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Sc Sc1 1 0.00000000 0.00000000 0.81199480 1 Sc Sc2 1 0.00000000 0.00000000 0.18800528 1 Fe Fe3 1 0.50000000 0.50000000 0.00000000 1 " NV2Ir,agm001959419,0.4380105120693708,376.52251150248026,237.5785284283604,1.6442026892469126,"# generated using pymatgen data_V2IrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64063055 _cell_length_b 6.64063045 _cell_length_c 6.64063055 _cell_angle_alpha 24.51444784 _cell_angle_beta 24.51445367 _cell_angle_gamma 24.51444784 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2IrN _chemical_formula_sum 'V2 Ir1 N1' _cell_volume 44.32656570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72289372 0.72289372 0.72289372 1 V V1 1 0.27710604 0.27710604 0.27710604 1 Ir Ir2 1 0.49999990 0.49999990 0.49999990 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " ScZr2Pb,agm003184025,0.3545551257598033,203.24438422412877,174.6279848080573,0.345044759239616,"# generated using pymatgen data_Zr2ScPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66580742 _cell_length_b 5.66580742 _cell_length_c 5.66580742 _cell_angle_alpha 65.23073333 _cell_angle_beta 44.80717056 _cell_angle_gamma 44.80717056 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScPb _chemical_formula_sum 'Zr2 Sc1 Pb1' _cell_volume 89.01403920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999977 0.74999977 1 Zr Zr1 1 0.50000000 0.74999977 0.24999977 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.00000000 0.49999986 0.49999986 1 " HPd,agm003157455,1.5220992628517045,398.6339384177007,313.5251309031452,41.05194697751271,"# generated using pymatgen data_HPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87633343 _cell_length_b 2.87633343 _cell_length_c 2.87633343 _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 16.82684478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 -0.50000000 1.50000000 -0.50000000 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 " CuRh2In,agm002146752,0.2302521535017122,168.93728959643892,129.6300352908292,0.0017593527243057,"# generated using pymatgen data_InCuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34133462 _cell_length_b 4.34133462 _cell_length_c 4.34133462 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuRh2 _chemical_formula_sum 'In1 Cu1 Rh2' _cell_volume 57.85685022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Cu Cu1 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 " Cu3Pt,agm001827759,0.1186688837502454,209.4417124460428,179.33046296311596,3.2129228557120457e-43,"# generated using pymatgen data_Cu3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67834782 _cell_length_b 3.67834782 _cell_length_c 3.67834782 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Pt _chemical_formula_sum 'Cu3 Pt1' _cell_volume 49.76893859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1 Cu Cu2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " TiVTaOs,agm001294137,0.3538347976623667,289.4874669206838,252.8460013811832,0.4923509422386473,"# generated using pymatgen data_TaTiVOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38351273 _cell_length_b 4.38351273 _cell_length_c 4.38351273 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiVOs _chemical_formula_sum 'Ta1 Ti1 V1 Os1' _cell_volume 59.55960629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.25000000 0.75000000 -0.25000000 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " NSr3Pb,agm002346692,0.3129374503544875,212.9673128629149,135.344101406446,0.0984640289099231,"# generated using pymatgen data_Sr3PbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20393608 _cell_length_b 5.20393608 _cell_length_c 5.20393608 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3PbN _chemical_formula_sum 'Sr3 Pb1 N1' _cell_volume 140.92753619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.00000000 1 Sr Sr1 1 0.50000000 0.00000000 0.50000000 1 Sr Sr2 1 0.00000000 0.50000000 0.50000000 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " HNbRuTc2,subst1916424,1.54550227117159,222.98076538340948,150.89981392118293,20.360632908620808,"# generated using pymatgen data_NbTc2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92873382 _cell_length_b 3.92873382 _cell_length_c 3.93295631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2HRu _chemical_formula_sum 'Nb1 Tc2 Ru1 H1' _cell_volume 60.70498184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " RbBaPb4,agm001183269,0.60190497568478,77.69430235971963,69.89870503918053,1.659264876470291,"# generated using pymatgen data_RbBaPb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67586643 _cell_length_b 6.67586643 _cell_length_c 6.67586643 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBaPb4 _chemical_formula_sum 'Rb1 Ba1 Pb4' _cell_volume 210.38167985 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Ba Ba1 1 0.75000000 0.75000000 0.75000000 1 Pb Pb2 1 0.12184540 0.63446380 0.12184540 1 Pb Pb3 1 0.12184540 0.12184540 0.63446380 1 Pb Pb4 1 0.12184540 0.12184540 0.12184540 1 Pb Pb5 1 0.63446380 0.12184540 0.12184540 1 " Ti2NbRh,agm002190620,0.7119701864075051,252.23124895145952,227.1246625924421,8.526032284628567,"# generated using pymatgen data_Ti2NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41850986 _cell_length_b 4.41850986 _cell_length_c 4.41850986 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbRh _chemical_formula_sum 'Ti2 Nb1 Rh1' _cell_volume 60.99756341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ti Ti1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " La3Sn,subst473424,0.9230858935689844,102.8908760155659,94.49003908049296,6.083540243165595,"# generated using pymatgen data_La3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94870278 _cell_length_b 4.94870278 _cell_length_c 4.94870278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Sn _chemical_formula_sum 'La3 Sn1' _cell_volume 121.19204470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.50000000 1 La La1 1 0.00000000 0.50000000 0.50000000 1 La La2 1 0.50000000 0.50000000 0.00000000 1 Sn Sn3 1 1.00000000 1.00000000 1.00000000 1 " V2MoRu,agm002747442,0.310479892476025,318.6828670908381,300.3868051444574,0.2029939194683899,"# generated using pymatgen data_V2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24528849 _cell_length_b 4.24528849 _cell_length_c 4.24528849 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoRu _chemical_formula_sum 'V2 Mo1 Ru1' _cell_volume 54.10116630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " ZnNbPt,agm001260604,0.4379462644423362,212.7025764285437,193.276143515705,1.3323064699935143,"# generated using pymatgen data_NbZnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36962100 _cell_length_b 4.36961947 _cell_length_c 2.74266690 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnPt _chemical_formula_sum 'Nb1 Zn1 Pt1' _cell_volume 45.35143520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.33333351 0.66666701 0.50000000 1 Pt Pt2 1 0.66666672 0.33333345 0.50000000 1 " H6Ca2CoRh,agm004984716,0.1596187572071845,1219.9341163509582,790.2906693641995,1.9349191030585094e-08,"# generated using pymatgen data_Ca2CoH6Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99185376 _cell_length_b 4.99185376 _cell_length_c 4.99185376 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CoH6Rh _chemical_formula_sum 'Ca2 Co1 H6 Rh1' _cell_volume 87.95703144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.25000000 0.25000000 1 Ca Ca1 1 0.75000000 0.75000000 0.75000000 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.23962190 0.23962190 0.76037810 1 H H4 1 0.23962190 0.76037810 0.76037810 1 H H5 1 0.76037810 0.76037810 0.23962190 1 H H6 1 0.23962190 0.76037810 0.23962190 1 H H7 1 0.76037810 0.23962190 0.23962190 1 H H8 1 0.76037810 0.23962190 0.76037810 1 Rh Rh9 1 0.50000000 0.50000000 0.50000000 1 " MoHfTa2,agm001146490,0.8582447258655912,174.551360451231,142.18154694979373,8.048345973747132,"# generated using pymatgen data_HfTa2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22163137 _cell_length_b 3.22163137 _cell_length_c 6.87866301 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa2Mo _chemical_formula_sum 'Hf1 Ta2 Mo1' _cell_volume 71.39301537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ta Ta1 1 0.00000000 0.00000000 0.77688400 1 Ta Ta2 1 0.00000000 0.00000000 0.22311609 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " YLa,agm003283367,0.7868906081859156,113.76910877626524,102.45898130625604,4.835672989837707,"# generated using pymatgen data_LaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11989770 _cell_length_b 6.11989696 _cell_length_c 6.11989770 _cell_angle_alpha 34.25344549 _cell_angle_beta 34.25342850 _cell_angle_gamma 34.25344549 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY _chemical_formula_sum 'La1 Y1' _cell_volume 64.75444772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999940 0.50000087 0.49999940 1 " TiRu2Ta,agm002746354,0.7649361750087726,226.34544720631533,208.26603345601583,9.230441796604511,"# generated using pymatgen data_TaTiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37879875 _cell_length_b 4.37879875 _cell_length_c 4.37879875 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiRu2 _chemical_formula_sum 'Ta1 Ti1 Ru2' _cell_volume 59.36766367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " TiMn2Ta,agm002745913,0.2449002050271075,327.97474178756624,299.99496586664924,0.0116481666926669,"# generated using pymatgen data_TaTiMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22089801 _cell_length_b 4.22089801 _cell_length_c 4.22089801 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiMn2 _chemical_formula_sum 'Ta1 Ti1 Mn2' _cell_volume 53.17402995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Mn Mn2 1 0.75000000 0.75000000 0.75000000 1 Mn Mn3 1 0.25000000 0.25000000 0.25000000 1 " MoRe3,subst38976,2.025368068268324,129.64810796595236,43.43842367781484,7.85600544281388,"# generated using pymatgen data_Re3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75471061 _cell_length_b 2.75471061 _cell_length_c 9.03190236 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Mo _chemical_formula_sum 'Re3 Mo1' _cell_volume 59.35561773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666700 0.33333300 0.50000000 1 Re Re1 1 0.33333300 0.66666700 0.25540040 1 Re Re2 1 0.33333300 0.66666700 0.74459960 1 Mo Mo3 1 0.66666700 0.33333300 0.00000000 1 " LiN4Hf2Ta,agm004837190,0.6690211678253974,459.0951238405724,291.3606108821614,9.406162351891352,"# generated using pymatgen data_LiHf2TaN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40213221 _cell_length_b 5.40213221 _cell_length_c 5.40213221 _cell_angle_alpha 69.63793427 _cell_angle_beta 47.62534147 _cell_angle_gamma 47.62534147 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf2TaN4 _chemical_formula_sum 'Li1 Hf2 Ta1 N4' _cell_volume 84.39130534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999975 0.74999975 1 Hf Hf2 1 0.50000000 0.74999975 0.24999975 1 Ta Ta3 1 0.00000000 0.49999985 0.49999985 1 N N4 1 0.50000000 -0.00000015 0.49999985 1 N N5 1 0.50000000 0.49999970 0.99999970 1 N N6 1 0.00000000 0.74790194 0.74790194 1 N N7 1 0.00000000 0.25209777 0.25209777 1 " Y3La,agm003190742,0.6453053724202386,127.87070234811829,114.66932688522556,3.3338186322749577,"# generated using pymatgen data_LaY3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11015017 _cell_length_b 6.11015017 _cell_length_c 3.57583344 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 71.05577131 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY3 _chemical_formula_sum 'La1 Y3' _cell_volume 126.26891408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000029 1.00000029 0.50000020 1 Y Y2 1 0.00000007 0.50000007 0.50000020 1 Y Y3 1 0.50000021 0.50000021 0.00000000 1 " AlTi3,agm002135615,0.4726390833145916,282.4106574232506,256.39276341045246,2.5157367088017035,"# generated using pymatgen data_Ti3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02807091 _cell_length_b 5.02807091 _cell_length_c 5.02807091 _cell_angle_alpha 67.09341129 _cell_angle_beta 46.00345920 _cell_angle_gamma 46.00345920 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al _chemical_formula_sum 'Ti3 Al1' _cell_volume 64.70741098 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999991 0.24999991 1 Ti Ti1 1 0.50000000 0.24999991 -0.25000009 1 Ti Ti2 1 0.00000000 0.49999981 0.49999981 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " CuZr2Tc,agm002147173,0.459820530178706,212.25636750747168,192.9024475156162,1.6746367436357052,"# generated using pymatgen data_Zr2CuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59048032 _cell_length_b 4.59048032 _cell_length_c 4.59048032 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CuTc _chemical_formula_sum 'Zr2 Cu1 Tc1' _cell_volume 68.40051839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " Be4WOs,agm003202361,0.5559318268368745,392.9864057280474,261.1999726314816,4.819313477048294,"# generated using pymatgen data_Be4OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36498160 _cell_length_b 4.36498160 _cell_length_c 4.36498160 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4OsW _chemical_formula_sum 'Be4 Os1 W1' _cell_volume 58.80743736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37338710 1.62661290 -0.37338710 1 Be Be1 1 -0.37338710 1.62661290 -0.87983870 1 Be Be2 1 -0.37338710 1.12016130 -0.37338710 1 Be Be3 1 -0.87983870 1.62661290 -0.37338710 1 Os Os4 1 -0.75000000 2.25000000 -0.75000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " LiCaCuSn,agm001332481,0.1483912472233141,210.5560689091298,161.84741232071005,7.879801474939914e-12,"# generated using pymatgen data_LiCaCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70315036 _cell_length_b 4.70315036 _cell_length_c 4.70315036 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaCuSn _chemical_formula_sum 'Li1 Ca1 Cu1 Sn1' _cell_volume 73.56167205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.50000000 1.50000000 -0.50000000 1 Sn Sn3 1 -0.75000000 2.25000000 -0.75000000 1 " MgRh,agm002161092,0.2822087948058922,191.21761724156536,155.4359145048978,0.039844740435152,"# generated using pymatgen data_MgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08546455 _cell_length_b 3.08546455 _cell_length_c 3.08546455 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRh _chemical_formula_sum 'Mg1 Rh1' _cell_volume 29.37390488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.50000000 0.50000000 0.50000000 1 " Ti2SnW,agm001115353,0.2895676383918447,271.25676328077,227.4465955851665,0.0772408598696151,"# generated using pymatgen data_Ti2SnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32991108 _cell_length_b 3.32991108 _cell_length_c 6.08041764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnW _chemical_formula_sum 'Ti2 Sn1 W1' _cell_volume 67.42154255 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77039064 1 Ti Ti1 1 0.00000000 0.00000000 0.22960926 1 Sn Sn2 1 0.50000000 0.50000000 0.49999995 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " VNb2Ru,agm001100406,0.2397413022720123,290.62429844934775,263.802607496568,0.0072615806874575,"# generated using pymatgen data_Nb2VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42118678 _cell_length_b 4.42118678 _cell_length_c 4.42118678 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VRu _chemical_formula_sum 'Nb2 V1 Ru1' _cell_volume 61.10849521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " NbMo2Ta,agm001216939,0.2977658179602562,258.8866455748835,228.89122105581723,0.103643651947018,"# generated using pymatgen data_TaNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51931359 _cell_length_b 4.51931359 _cell_length_c 3.19854871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMo2 _chemical_formula_sum 'Ta1 Nb1 Mo2' _cell_volume 65.32778372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Nb Nb1 1 0.50000000 0.50000000 0.50000014 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.00000000 0.00000000 1 " AlV3Mo2,agm003427049,0.4073614372118976,290.9144660027767,251.6833689761504,1.1891702773870088,"# generated using pymatgen data_AlV3Mo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09370543 _cell_length_b 3.09370543 _cell_length_c 8.83374483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV3Mo2 _chemical_formula_sum 'Al1 V3 Mo2' _cell_volume 84.54788909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999996 1 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.67316166 1 V V3 1 0.00000000 0.00000000 0.32683830 1 Mo Mo4 1 0.50000000 0.50000000 0.82685091 1 Mo Mo5 1 0.50000000 0.50000000 0.17314906 1 " Ti2Ge,agm002244648,0.4618897609395915,277.69877919683444,226.79306029170272,2.0125507826745186,"# generated using pymatgen data_Ti2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65254355 _cell_length_b 3.65254355 _cell_length_c 7.11691536 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Ge _chemical_formula_sum 'Ti4 Ge2' _cell_volume 94.94729718 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35787654 1 Ti Ti1 1 0.50000000 0.00000000 0.64212351 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 0.27484544 1 Ge Ge5 1 0.00000000 0.50000000 0.72515461 1 " BeMn,agm003190455,0.2878463548223101,428.77041225020304,377.8369467090528,0.1203506274847836,"# generated using pymatgen data_MnBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70524667 _cell_length_b 3.70524667 _cell_length_c 3.70524667 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBe _chemical_formula_sum 'Mn2 Be2' _cell_volume 35.96966370 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.50000000 1.50000000 -0.50000000 1 Mn Mn1 1 -0.75000000 2.25000000 -0.75000000 1 Be Be2 1 -0.25000000 0.75000000 -0.25000000 1 Be Be3 1 0.00000000 0.00000000 0.00000000 1 " HMnMo2Tc,subst1131634,1.5715622751777236,197.46429617626336,80.394297791129,11.160039400589806,"# generated using pymatgen data_MnTcMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95276515 _cell_length_b 3.95276515 _cell_length_c 3.67654585 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTcMo2H _chemical_formula_sum 'Mn1 Tc1 Mo2 H1' _cell_volume 57.44364781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Mn Mn3 1 0.00000000 0.00000000 0.50000000 1 Tc Tc4 1 0.50000000 0.50000000 0.50000000 1 " MgGa2Hf,agm001213993,0.291876124980804,207.8433472313461,174.73771969992106,0.0645192303479294,"# generated using pymatgen data_HfMgGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19001508 _cell_length_b 4.19001508 _cell_length_c 3.94040750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMgGa2 _chemical_formula_sum 'Hf1 Mg1 Ga2' _cell_volume 69.17868616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Mg Mg1 1 0.00000000 0.00000000 0.49999989 1 Ga Ga2 1 0.00000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.00000000 0.00000000 1 " AlNb6Ru,agm003763891,0.5438524020123697,249.21497638707805,226.51388815134575,3.853826558850746,"# generated using pymatgen data_Nb6AlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11970271 _cell_length_b 5.11970271 _cell_length_c 5.11970271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlRu _chemical_formula_sum 'Nb6 Al1 Ru1' _cell_volume 134.19434919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24516740 0.50000000 1 Nb Nb1 1 0.75483260 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.75483260 1 Nb Nb3 1 0.24516740 0.50000000 0.00000000 1 Nb Nb4 1 0.00000000 0.75483260 0.50000000 1 Nb Nb5 1 0.50000000 0.00000000 0.24516740 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.00000000 0.00000000 0.00000000 1 " MgAlRh2,agm001213666,0.1130094421888211,297.8936616335618,240.3841497486055,3.612188392541781e-82,"# generated using pymatgen data_MgAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26452694 _cell_length_b 4.26452694 _cell_length_c 3.01818482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlRh2 _chemical_formula_sum 'Mg1 Al1 Rh2' _cell_volume 54.88928263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Al Al1 1 0.50000000 0.50000000 0.49999972 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " LiGeRhPt,agm001284277,0.3053079107639492,202.85469705047143,151.9629157220516,0.0879049953441406,"# generated using pymatgen data_LiGePtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17951990 _cell_length_b 4.17951990 _cell_length_c 4.17951990 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGePtRh _chemical_formula_sum 'Li1 Ge1 Pt1 Rh1' _cell_volume 51.62549099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 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 " V3Re,agm001829154,0.4411935278456386,320.1002594724993,267.08104980219304,1.911098424566102,"# generated using pymatgen data_V3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21103135 _cell_length_b 4.21103135 _cell_length_c 2.98311988 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Re _chemical_formula_sum 'V3 Re1' _cell_volume 52.89902361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000014 1 V V2 1 0.50000000 0.00000000 0.50000014 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Li2Ca,agm001850701,0.2232518664055986,272.71979304078764,212.16475908541543,0.0015867940581948,"# generated using pymatgen data_Li2Ca _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22931944 _cell_length_b 6.22931944 _cell_length_c 6.22931944 _cell_angle_alpha 51.22142036 _cell_angle_beta 35.59454266 _cell_angle_gamma 35.59454266 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ca _chemical_formula_sum 'Li2 Ca1' _cell_volume 81.45494857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69048360 0.69048360 1 Li Li1 1 0.00000000 0.30951613 0.30951613 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 " Cr4TcTi,subst1307604,1.3349451285351603,244.9660462863725,207.20448868361845,23.1048983369369,"# generated using pymatgen data_TiCr4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74324270 _cell_length_b 4.74324270 _cell_length_c 4.74324270 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCr4Tc _chemical_formula_sum 'Ti1 Cr4 Tc1' _cell_volume 75.45899957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62465475 0.62465375 0.12603675 1 Cr Cr1 1 0.62465475 0.12603675 0.62465375 1 Cr Cr2 1 0.62465475 0.62465375 0.62465375 1 Cr Cr3 1 0.12603775 0.62465375 0.62465375 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Ti Ti5 1 0.25000000 0.25000000 0.25000000 1 " MnZr2Ag,agm003167940,0.8285590644090498,178.0255356733648,129.33887283282544,6.852459282981058,"# generated using pymatgen data_Zr2MnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10343435 _cell_length_b 3.10343435 _cell_length_c 7.31543408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MnAg _chemical_formula_sum 'Zr2 Mn1 Ag1' _cell_volume 70.45717518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.21210692 1 Zr Zr1 1 0.00000000 0.00000000 0.78789300 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.49999996 1 " Sc2YLu,agm001123551,0.5981900844006562,160.2431513277177,133.66952805709667,3.119362886612293,"# generated using pymatgen data_YLuSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35586352 _cell_length_b 3.35586352 _cell_length_c 9.30070192 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLuSc2 _chemical_formula_sum 'Y1 Lu1 Sc2' _cell_volume 104.74283078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Lu Lu1 1 0.50000000 0.50000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.75581246 1 Sc Sc3 1 0.00000000 0.00000000 0.24418772 1 " LiMgSiPt,agm002158106,0.4365391353690301,277.5281775283132,173.8663107869678,1.1834698929647618,"# generated using pymatgen data_LiMgSiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29097945 _cell_length_b 4.29097945 _cell_length_c 4.29097945 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgSiPt _chemical_formula_sum 'Li1 Mg1 Si1 Pt1' _cell_volume 55.86686558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Si Si2 1 0.75000000 0.75000000 0.75000000 1 Pt Pt3 1 0.00000000 0.00000000 1.00000000 1 " N4Mg2CdRe,agm004852557,0.278894480425379,507.47256819597794,261.2794217721603,0.0585936965860167,"# generated using pymatgen data_Mg2CdReN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57478356 _cell_length_b 5.57478356 _cell_length_c 5.57478356 _cell_angle_alpha 79.17895184 _cell_angle_beta 53.56780446 _cell_angle_gamma 53.56780446 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CdReN4 _chemical_formula_sum 'Mg2 Cd1 Re1 N4' _cell_volume 108.44862091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000023 0.25000023 1 Mg Mg1 1 0.50000000 0.25000023 0.75000023 1 Cd Cd2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 0.00000000 0.50000012 0.50000012 1 N N4 1 0.42661900 0.16515453 0.16515453 1 N N5 1 0.00000000 0.83484576 0.40822676 1 N N6 1 0.00000000 0.40822676 0.83484576 1 N N7 1 0.57338100 0.59177365 0.59177365 1 " CaScZn2,agm003191817,0.3769147467951369,197.49054142523704,154.58389140755153,0.4608805232951405,"# generated using pymatgen data_CaScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44641474 _cell_length_b 3.44641474 _cell_length_c 6.92034910 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScZn2 _chemical_formula_sum 'Ca1 Sc1 Zn2' _cell_volume 82.19834644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.50000000 0.50000000 0.49999995 1 Zn Zn2 1 0.00000000 0.00000000 0.70928966 1 Zn Zn3 1 0.00000000 0.00000000 0.29071029 1 " LiMgRuIn,agm002218977,0.1984435817294936,255.39390091308687,185.6103867002053,8.089603028384148e-05,"# generated using pymatgen data_LiMgInRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49933190 _cell_length_b 4.49933190 _cell_length_c 4.49933190 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgInRu _chemical_formula_sum 'Li1 Mg1 In1 Ru1' _cell_volume 64.40641042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 In In2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 1.00000000 0.00000000 1.00000000 1 " P2NiZr,agm003264925,0.3206536819643116,315.5890877339445,269.65465391547457,0.2428879952207491,"# generated using pymatgen data_ZrNiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57122171 _cell_length_b 3.57122171 _cell_length_c 8.85125516 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiP2 _chemical_formula_sum 'Zr2 Ni2 P4' _cell_volume 112.88558485 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76889148 1 Zr Zr1 1 0.50000000 0.00000000 0.23110864 1 Ni Ni2 1 0.50000000 0.50000000 0.50000004 1 Ni Ni3 1 0.00000000 0.00000000 0.50000004 1 P P4 1 0.50000000 0.50000000 0.00000000 1 P P5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.00000000 0.50000000 0.34424471 1 P P7 1 0.50000000 0.00000000 0.65575541 1 " Cu2ZrSn,agm002334619,0.1705948481590897,207.40942662923507,183.47081074716385,2.381341420207203e-07,"# generated using pymatgen data_ZrCu2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26584353 _cell_length_b 4.26584204 _cell_length_c 8.30805448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCu2Sn _chemical_formula_sum 'Zr2 Cu4 Sn2' _cell_volume 130.93013267 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 1 Zr Zr1 1 0.66666672 0.33333345 0.75000021 1 Cu Cu2 1 0.33333351 0.66666701 0.89608924 1 Cu Cu3 1 0.66666672 0.33333345 0.10391102 1 Cu Cu4 1 0.66666672 0.33333345 0.39608909 1 Cu Cu5 1 0.33333351 0.66666701 0.60391117 1 Sn Sn6 1 0.00000000 0.00000000 0.00000000 1 Sn Sn7 1 0.00000000 0.00000000 0.50000010 1 " Al4V2Zr,agm002134212,0.243876199143348,333.2290267551171,289.27363251748864,0.0105146623493194,"# generated using pymatgen data_Zr(Al2V)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27671044 _cell_length_b 5.27671044 _cell_length_c 5.27671044 _cell_angle_alpha 122.42255730 _cell_angle_beta 76.58983883 _cell_angle_gamma 76.58983883 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(Al2V)2 _chemical_formula_sum 'Zr1 Al4 V2' _cell_volume 108.69147854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.39417520 0.69708824 0.69708824 1 Al Al2 1 0.39417520 0.30291304 0.30291304 1 Al Al3 1 0.00000000 0.69708824 0.30291304 1 Al Al4 1 0.00000000 0.30291240 -0.30291240 1 V V5 1 0.50000000 0.25000026 -0.24999974 1 V V6 1 -0.50000000 0.75000026 0.25000026 1 " La4Mo2Os6,subst193769,1.5751228220389284,119.83631438484852,87.53032205781545,11.990196529302592,"# generated using pymatgen data_La2MoOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64467909 _cell_length_b 5.64467908 _cell_length_c 8.26911573 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MoOs3 _chemical_formula_sum 'La4 Mo2 Os6' _cell_volume 228.17508134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43394941 1 La La1 1 0.66666700 0.33333300 0.93394941 1 La La2 1 0.66666700 0.33333400 0.56605059 1 La La3 1 0.33333300 0.66666700 0.06605059 1 Mo Mo4 1 1.00000000 0.00000000 0.50000000 1 Mo Mo5 1 1.00000000 0.00000000 0.00000000 1 Os Os6 1 0.66037374 0.83018687 0.75000000 1 Os Os7 1 0.33962626 0.16981313 0.25000000 1 Os Os8 1 0.83018687 0.16981313 0.25000000 1 Os Os9 1 0.16981313 0.33962526 0.75000000 1 Os Os10 1 0.16981313 0.83018687 0.75000000 1 Os Os11 1 0.83018687 0.66037374 0.25000000 1 " PZrRh5,agm002378896,0.2903855657289316,265.5009702358752,236.35009809128275,0.082670001446555,"# generated using pymatgen data_ZrPRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89193697 _cell_length_b 3.89193697 _cell_length_c 6.68810687 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPRh5 _chemical_formula_sum 'Zr1 P1 Rh5' _cell_volume 101.30591421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.00000000 0.00000000 0.50000006 1 Rh Rh2 1 0.00000000 0.50000000 0.29757962 1 Rh Rh3 1 0.00000000 0.50000000 0.70242043 1 Rh Rh4 1 0.50000000 0.00000000 0.29757962 1 Rh Rh5 1 0.50000000 0.00000000 0.70242043 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 " TiNb2Mo,agm001228974,1.1565668811744012,207.4493896868725,163.87263259379984,15.221204478103418,"# generated using pymatgen data_TiNb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54338163 _cell_length_b 4.54338163 _cell_length_c 3.20085779 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Mo _chemical_formula_sum 'Ti1 Nb2 Mo1' _cell_volume 66.07312001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000014 1 " H2AlTi2,agm002924250,0.4835172783220978,450.071843319528,255.5771147020938,2.776139744412613,"# generated using pymatgen data_Ti2AlH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07045490 _cell_length_b 5.07045490 _cell_length_c 5.07045490 _cell_angle_alpha 57.13532569 _cell_angle_beta 39.52667710 _cell_angle_gamma 39.52667710 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlH2 _chemical_formula_sum 'Ti2 Al1 H2' _cell_volume 52.36037597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66435027 0.66435027 1 Ti Ti1 1 0.00000000 0.33564965 0.33564965 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 -0.50000000 0.74999996 0.24999996 1 H H4 1 0.50000000 0.24999996 -0.25000004 1 " HMo2ReIr,agm001614757,0.7071913796339144,290.4214197494616,205.6052906706272,7.641558287449216,"# generated using pymatgen data_ReMo2HIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94469699 _cell_length_b 3.94469699 _cell_length_c 3.91554568 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2HIr _chemical_formula_sum 'Re1 Mo2 H1 Ir1' _cell_volume 60.92837477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 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 Ir Ir4 1 0.50000000 0.50000000 0.49999980 1 " Al2GaY,agm001196238,0.3562284888589753,259.2612872536121,221.69958689351287,0.4528890208226846,"# generated using pymatgen data_YAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19508724 _cell_length_b 4.19508724 _cell_length_c 4.24487035 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl2Ga _chemical_formula_sum 'Y1 Al2 Ga1' _cell_volume 74.70444167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 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 0.50000010 1 " GaNbPd2,agm001136650,0.601744508328003,185.67213807099665,167.00905421794187,3.961280621945247,"# generated using pymatgen data_NbGaPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85069297 _cell_length_b 2.85069297 _cell_length_c 7.36241061 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaPd2 _chemical_formula_sum 'Nb1 Ga1 Pd2' _cell_volume 59.83026460 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Ga Ga1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.77400799 1 Pd Pd3 1 0.00000000 0.00000000 0.22599209 1 " TiNbTcTa,agm001294078,0.6608802437163711,240.9345150465899,209.9144490035124,6.519734577048403,"# generated using pymatgen data_TaTiNbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49088917 _cell_length_b 4.49088917 _cell_length_c 4.49088917 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNbTc _chemical_formula_sum 'Ta1 Ti1 Nb1 Tc1' _cell_volume 64.04452582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ti Ti1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " Ti5Zn3,agm003290657,0.4465396991490437,253.43116778028823,194.83701579675076,1.4787465389374288,"# generated using pymatgen data_Ti5Zn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94367311 _cell_length_b 2.94367311 _cell_length_c 14.30662809 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Zn3 _chemical_formula_sum 'Ti5 Zn3' _cell_volume 123.96995630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24575618 1 Ti Ti1 1 0.50000000 0.50000000 0.62432841 1 Ti Ti2 1 0.50000000 0.50000000 0.37567163 1 Ti Ti3 1 0.00000000 0.00000000 0.75424386 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Zn Zn5 1 0.50000000 0.50000000 0.12141604 1 Zn Zn6 1 0.50000000 0.50000000 0.87858402 1 Zn Zn7 1 0.00000000 0.00000000 0.50000002 1 " V2CrMn,agm001229660,0.2551299481707972,375.470680192309,348.3981516378934,0.0249330187698359,"# generated using pymatgen data_MnV2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04369070 _cell_length_b 4.04369070 _cell_length_c 2.85163090 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Cr _chemical_formula_sum 'Mn1 V2 Cr1' _cell_volume 46.62825595 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 V V1 1 0.00000000 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.00000000 1 Cr Cr3 1 0.50000000 0.50000000 0.49999972 1 " NiZn2,agm003273879,0.2419466340618211,203.61500082093255,155.721563358361,0.0049847069023571,"# generated using pymatgen data_Zn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08976087 _cell_length_b 4.08976087 _cell_length_c 2.57346158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2Ni _chemical_formula_sum 'Zn2 Ni1' _cell_volume 43.04408893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.00000000 0.00000000 1 Zn Zn1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 " Mo2N,subst53261,0.6490411700758583,354.1288820180481,279.38487391859945,8.281822690352755,"# generated using pymatgen data_Mo2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20296590 _cell_length_b 5.20296590 _cell_length_c 5.20296590 _cell_angle_alpha 32.06949234 _cell_angle_beta 32.06949234 _cell_angle_gamma 32.06949234 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2N _chemical_formula_sum 'Mo2 N1' _cell_volume 35.28238958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75678521 0.75678521 0.75678521 1 Mo Mo1 1 0.24321479 0.24321479 0.24321479 1 N N2 1 0.00000000 0.00000000 0.00000000 1 " Ni2CuIn,agm002348025,0.1220058231035895,208.48192410543703,179.60198469764634,1.2154230634070254e-33,"# generated using pymatgen data_InCuNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43565065 _cell_length_b 4.43565065 _cell_length_c 4.43565065 _cell_angle_alpha 75.05381365 _cell_angle_beta 51.02687068 _cell_angle_gamma 51.02687068 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuNi2 _chemical_formula_sum 'In1 Cu1 Ni2' _cell_volume 51.36149590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.50000016 0.50000016 1 Ni Ni2 1 -0.50000000 0.75000005 0.25000005 1 Ni Ni3 1 0.50000000 0.25000005 -0.24999995 1 " TiGeTc2,agm001228839,0.669958292892234,224.23265776807372,192.6306311208752,6.207180515345492,"# generated using pymatgen data_TiTc2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22843441 _cell_length_b 4.22843441 _cell_length_c 3.13779432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2Ge _chemical_formula_sum 'Ti1 Tc2 Ge1' _cell_volume 56.10268778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 Ge Ge3 1 0.00000000 0.00000000 0.50000013 1 " AlNbHf2,agm001150048,0.8225552927940226,173.63516164989437,141.28301071151895,7.348890668940676,"# generated using pymatgen data_Hf2NbAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43153375 _cell_length_b 3.43153375 _cell_length_c 6.44790681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbAl _chemical_formula_sum 'Hf2 Nb1 Al1' _cell_volume 75.92683572 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75434408 1 Hf Hf1 1 0.00000000 0.00000000 0.24565597 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.50000005 1 " H2CdBa2,agm002925170,0.7037093694498406,316.96740301277936,70.6553716948777,2.589964517991236,"# generated using pymatgen data_Ba2CdH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88566593 _cell_length_b 7.88566593 _cell_length_c 7.88566593 _cell_angle_alpha 45.19978311 _cell_angle_beta 31.53526084 _cell_angle_gamma 31.53526084 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CdH2 _chemical_formula_sum 'Ba2 Cd1 H2' _cell_volume 133.71259311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.65003832 0.65003832 1 Ba Ba1 1 0.00000000 0.34996174 0.34996174 1 Cd Cd2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000003 0.25000003 1 H H4 1 0.50000000 0.25000003 0.75000003 1 " RuRh,agm003187340,0.3987398614328249,278.56708336025486,261.9634088610585,1.0955949196984074,"# generated using pymatgen data_RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69021469 _cell_length_b 2.69021375 _cell_length_c 8.59162566 _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 'Ru2 Rh2' _cell_volume 53.84924943 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.38034054 1 Ru Ru1 1 0.66666672 0.33333345 0.61965937 1 Rh Rh2 1 0.33333351 0.66666701 0.86971601 1 Rh Rh3 1 0.66666672 0.33333345 0.13028386 1 " HCr2ReTc,subst516361,1.011782958522452,258.52864049600674,182.0858700314748,13.885279303479548,"# generated using pymatgen data_Cr2ReTcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75939382 _cell_length_b 3.75939382 _cell_length_c 3.80344494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2ReTcH _chemical_formula_sum 'Cr2 Re1 Tc1 H1' _cell_volume 53.75424673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 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 " Sc3Lu,agm001190696,0.5323574395438038,186.63429031173547,156.76010871447158,2.474653827932995,"# generated using pymatgen data_LuSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60467411 _cell_length_b 4.60467411 _cell_length_c 4.60467411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSc3 _chemical_formula_sum 'Lu1 Sc3' _cell_volume 97.63301400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.50000000 0.50000000 1 Sc Sc2 1 0.50000000 0.00000000 0.50000000 1 Sc Sc3 1 0.50000000 0.50000000 0.00000000 1 " Al2Cu,agm003278420,0.2337406530955078,366.6542374491767,328.8537784738785,0.0058579820147667,"# generated using pymatgen data_Al2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05183046 _cell_length_b 4.05183046 _cell_length_c 4.05183046 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Cu _chemical_formula_sum 'Al2 Cu1' _cell_volume 47.03691159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 " TiCrMnRe,agm001294792,0.2307698190606908,341.2451847625708,307.9910294581258,0.0043543866346218,"# generated using pymatgen data_TiMnCrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15614458 _cell_length_b 4.15614458 _cell_length_c 4.15614458 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnCrRe _chemical_formula_sum 'Ti1 Mn1 Cr1 Re1' _cell_volume 50.76412942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 -0.25000000 0.75000000 -0.25000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " CoTaOs,agm003600455,0.2661343123191161,239.30505042688003,207.02459552035373,0.0262177786903653,"# generated using pymatgen data_TaCoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22516885 _cell_length_b 4.22516738 _cell_length_c 5.27358958 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCoOs _chemical_formula_sum 'Ta2 Co2 Os2' _cell_volume 81.53139921 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.75000028 1 Ta Ta1 1 0.33333351 0.66666701 0.25000012 1 Co Co2 1 0.33333351 0.66666701 0.75000028 1 Co Co3 1 0.66666672 0.33333345 0.25000012 1 Os Os4 1 0.00000000 0.00000000 0.50000016 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 " V5Tc3,agm003290785,0.2303125328168551,351.64123337938344,324.4200109178102,0.0044216076680774,"# generated using pymatgen data_V5Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97449927 _cell_length_b 2.97449927 _cell_length_c 11.95028877 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V5Tc3 _chemical_formula_sum 'V5 Tc3' _cell_volume 105.73192329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24987005 1 V V1 1 0.50000000 0.50000000 0.62448773 1 V V2 1 0.50000000 0.50000000 0.37551237 1 V V3 1 0.00000000 0.00000000 0.75013005 1 V V4 1 0.00000000 0.00000000 0.00000000 1 Tc Tc5 1 0.50000000 0.50000000 0.12630404 1 Tc Tc6 1 0.50000000 0.50000000 0.87369606 1 Tc Tc7 1 0.00000000 0.00000000 0.50000005 1 " CrTcW2,agm003192098,0.5748088102630715,262.5558420789933,233.64935200288463,4.798061848738979,"# generated using pymatgen data_CrTcW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03919753 _cell_length_b 3.03919753 _cell_length_c 6.13644677 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTcW2 _chemical_formula_sum 'Cr1 Tc1 W2' _cell_volume 56.68065067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.50000000 0.49999990 1 W W2 1 0.00000000 0.00000000 0.76274050 1 W W3 1 0.00000000 0.00000000 0.23725935 1 " Nb2WRe,agm001146201,0.2305391256629956,259.1438680076144,233.60481725428343,0.0032424990796647,"# generated using pymatgen data_Nb2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18635483 _cell_length_b 3.18635483 _cell_length_c 6.39583304 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReW _chemical_formula_sum 'Nb2 Re1 W1' _cell_volume 64.93597908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75211321 1 Nb Nb1 1 0.00000000 0.00000000 0.24788699 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000010 1 " Tc5Os,agm003204063,0.7701509078042631,245.732103268812,226.7275440300722,10.199502862669412,"# generated using pymatgen data_Tc5Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73366211 _cell_length_b 4.73366046 _cell_length_c 4.32421927 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc5Os _chemical_formula_sum 'Tc5 Os1' _cell_volume 83.91365673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33256629 0.33256638 0.00000000 1 Tc Tc1 1 0.00000014 0.66743408 0.00000000 1 Tc Tc2 1 0.66743380 0.00000000 0.00000000 1 Tc Tc3 1 0.66666672 0.33333345 0.50000011 1 Tc Tc4 1 0.33333351 0.66666701 0.50000011 1 Os Os5 1 0.00000000 0.00000000 0.50000011 1 " ScYTl2,agm003192996,0.3175338571342686,141.1782839211321,103.1455944960561,0.0854110582953324,"# generated using pymatgen data_YScTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16118734 _cell_length_b 5.16118734 _cell_length_c 5.16118734 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScTl2 _chemical_formula_sum 'Y1 Sc1 Tl2' _cell_volume 97.21513268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 Tl Tl2 1 0.75000000 0.75000000 0.75000000 1 Tl Tl3 1 0.25000000 0.25000000 0.25000000 1 " MgSc2Zn,agm002161239,0.3018530209000712,231.52991450903335,189.7004696373963,0.0983168172715848,"# generated using pymatgen data_MgSc2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83100369 _cell_length_b 4.83100369 _cell_length_c 4.83100369 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Zn _chemical_formula_sum 'Mg1 Sc2 Zn1' _cell_volume 79.72547397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.25000000 0.75000000 -0.25000000 1 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn3 1 -0.50000000 1.50000000 -0.50000000 1 " TiZn3,agm001830186,0.3295853295678821,238.42671848894852,201.81128949608643,0.2288231137302812,"# generated using pymatgen data_TiZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85153323 _cell_length_b 3.85153323 _cell_length_c 3.85153323 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn3 _chemical_formula_sum 'Ti1 Zn3' _cell_volume 57.13483107 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00068980 0.00068980 -0.00137960 1 Zn Zn1 1 0.00068900 0.50069490 0.49861080 1 Zn Zn2 1 0.50069490 0.00068900 0.49861080 1 Zn Zn3 1 0.50069460 0.50069460 -0.00137750 1 " TiNbMo2,agm002746053,0.6374358899007683,248.0803789831632,214.1418081170797,6.022598448949244,"# generated using pymatgen data_TiNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47364000 _cell_length_b 4.47364000 _cell_length_c 4.47364000 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbMo2 _chemical_formula_sum 'Ti1 Nb1 Mo2' _cell_volume 63.30938593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " Be4ZnRh,agm003204398,0.3275478896523072,555.7095487445824,407.5385843245296,0.4395246886191162,"# generated using pymatgen data_Be4ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29784050 _cell_length_b 4.29784050 _cell_length_c 4.29784050 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4ZnRh _chemical_formula_sum 'Be4 Zn1 Rh1' _cell_volume 56.13527892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37554300 1.62445700 -0.37554300 1 Be Be1 1 -0.37554300 1.62445700 -0.87337100 1 Be Be2 1 -0.37554300 1.12662900 -0.37554300 1 Be Be3 1 -0.87337100 1.62445700 -0.37554300 1 Zn Zn4 1 0.00000000 0.00000000 0.00000000 1 Rh Rh5 1 -0.75000000 2.25000000 -0.75000000 1 " P3KNi4,agm002306269,0.3114790668201271,288.6561409112026,212.55779834987771,0.1481540247810866,"# generated using pymatgen data_KNi4P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63355879 _cell_length_b 3.63355879 _cell_length_c 9.32358831 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNi4P3 _chemical_formula_sum 'K1 Ni4 P3' _cell_volume 123.09700056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.49999996 1 Ni Ni1 1 0.00000000 0.50000000 0.14218922 1 Ni Ni2 1 0.00000000 0.50000000 0.85781070 1 Ni Ni3 1 0.50000000 0.00000000 0.85781070 1 Ni Ni4 1 0.50000000 0.00000000 0.14218922 1 P P5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.50000000 0.50000000 0.27856055 1 P P7 1 0.50000000 0.50000000 0.72143937 1 " HSc2TiZr,subst241281,1.0416404916908206,206.85500270698864,156.10650170791374,12.437373197711157,"# generated using pymatgen data_ZrSc2TiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38247926 _cell_length_b 4.38247926 _cell_length_c 4.40257526 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2TiH _chemical_formula_sum 'Zr1 Sc2 Ti1 H1' _cell_volume 84.55640838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 " Cu4NbPd,agm001173958,0.4018685252935081,214.4449879011225,196.03925555733963,0.8576880546361022,"# generated using pymatgen data_NbCu4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75350590 _cell_length_b 4.75350590 _cell_length_c 4.75350590 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCu4Pd _chemical_formula_sum 'Nb1 Cu4 Pd1' _cell_volume 75.94988402 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.87573710 1.62524570 -0.37475430 1 Cu Cu2 1 -0.37475430 1.12426290 -0.37475430 1 Cu Cu3 1 -0.37475430 1.62524570 -0.87573710 1 Cu Cu4 1 -0.37475430 1.62524570 -0.37475430 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " Ir2Nb6Zr4,subst484123,0.5259515331153616,211.26281820301463,186.0091280042914,2.8061263361905366,"# generated using pymatgen data_Zr2Nb3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44245779 _cell_length_b 5.44245779 _cell_length_c 8.80078641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Ir _chemical_formula_sum 'Zr4 Nb6 Ir2' _cell_volume 225.75753324 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44320144 1 Zr Zr1 1 0.66666700 0.33333300 0.55679756 1 Zr Zr2 1 0.66666700 0.33333300 0.94320244 1 Zr Zr3 1 0.33333300 0.66666700 0.05679756 1 Nb Nb4 1 0.83138634 0.16861366 0.25000000 1 Nb Nb5 1 0.83138634 0.66277269 0.25000000 1 Nb Nb6 1 0.33722731 0.16861366 0.25000000 1 Nb Nb7 1 0.16861466 0.83138634 0.75000000 1 Nb Nb8 1 0.16861366 0.33722731 0.75000000 1 Nb Nb9 1 0.66277169 0.83138534 0.75000000 1 Ir Ir10 1 0.00000000 1.00000000 0.50000000 1 Ir Ir11 1 1.00000000 1.00000000 1.00000000 1 " MnNbZr2,subst1339864,1.5651832443549036,141.64716228109796,97.39660076383072,13.313925861532631,"# generated using pymatgen data_Zr2MnNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16933431 _cell_length_b 3.16933431 _cell_length_c 7.03114349 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MnNb _chemical_formula_sum 'Zr2 Mn1 Nb1' _cell_volume 70.62558615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mn Mn1 1 0.50000000 0.50000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.78041620 1 Zr Zr3 1 0.00000000 0.00000000 0.21958380 1 " Rh5Os,agm003198402,0.4060612365552533,259.60228644264004,240.1493604383096,1.1136896993645298,"# generated using pymatgen data_OsRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66213323 _cell_length_b 4.66213160 _cell_length_c 4.32753193 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRh5 _chemical_formula_sum 'Os1 Rh5' _cell_volume 81.45918672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000022 1 Rh Rh1 1 0.32895144 0.32895147 0.00000000 1 Rh Rh2 1 0.00000019 0.67104899 0.00000000 1 Rh Rh3 1 0.67104870 0.00000000 0.00000000 1 Rh Rh4 1 0.66666672 0.33333345 0.50000022 1 Rh Rh5 1 0.33333351 0.66666701 0.50000022 1 " Si2YAu2,agm002945191,0.3446686767917244,232.3933908088579,139.73803506862578,0.2250525317662731,"# generated using pymatgen data_Y(SiAu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85960157 _cell_length_b 5.85960157 _cell_length_c 5.85960157 _cell_angle_alpha 61.34232888 _cell_angle_beta 42.28666813 _cell_angle_gamma 42.28666813 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(SiAu)2 _chemical_formula_sum 'Y1 Si2 Au2' _cell_volume 90.05662445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.61374693 0.61374693 1 Si Si2 1 0.00000000 0.38625299 0.38625299 1 Au Au3 1 -0.50000000 0.74999996 0.24999996 1 Au Au4 1 0.50000000 0.24999996 -0.25000004 1 " Ti2NbPt,agm001228302,0.6443159663879853,239.9472695155424,200.67169659593785,5.821203083769712,"# generated using pymatgen data_Ti2NbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42041513 _cell_length_b 4.42041513 _cell_length_c 3.20938052 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbPt _chemical_formula_sum 'Ti2 Nb1 Pt1' _cell_volume 62.71151991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Pt Pt3 1 0.00000000 0.00000000 0.50000014 1 " VOs3,agm001190846,1.0171650388419196,211.5869987323988,191.90703211385883,14.55746835837212,"# generated using pymatgen data_VOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79770321 _cell_length_b 3.79770321 _cell_length_c 3.79770321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOs3 _chemical_formula_sum 'V1 Os3' _cell_volume 54.77256309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 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 " MoOs3,agm003188645,0.4991675473206883,247.2836832716716,231.5870124963184,2.8528043543523105,"# generated using pymatgen data_MoOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74821992 _cell_length_b 4.36003441 _cell_length_c 4.74310604 _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 56.83347792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00033171 1 Os Os1 1 0.00000000 0.49999987 0.33805003 1 Os Os2 1 0.50000000 0.00000000 0.49670418 1 Os Os3 1 0.50000000 0.49999987 0.83158076 1 " NTi3Zn,agm002533211,0.2934380126605149,343.13989304784894,260.5175311111443,0.1017245488781041,"# generated using pymatgen data_Ti3ZnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05945754 _cell_length_b 4.05945754 _cell_length_c 4.05945754 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3ZnN _chemical_formula_sum 'Ti3 Zn1 N1' _cell_volume 66.89659445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " CNHfTa,agm003184851,0.6110311751798636,467.5408883272565,281.25078279357626,7.030769260663655,"# generated using pymatgen data_HfTaCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49740926 _cell_length_b 5.49740780 _cell_length_c 5.49740926 _cell_angle_alpha 33.44165703 _cell_angle_beta 33.44168382 _cell_angle_gamma 33.44165703 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaCN _chemical_formula_sum 'Hf1 Ta1 C1 N1' _cell_volume 44.93409539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74737191 0.74737416 0.74737191 1 Ta Ta1 1 0.25311896 0.25311972 0.25311896 1 C C2 1 0.99746151 0.99746451 0.99746151 1 N N3 1 0.50204476 0.50204627 0.50204476 1 " CuGa2,agm002146441,0.3823251279230894,202.53713634793291,175.90385210775236,0.5729650653199191,"# generated using pymatgen data_Ga2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04647476 _cell_length_b 4.04647476 _cell_length_c 4.04647476 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2Cu _chemical_formula_sum 'Ga2 Cu1' _cell_volume 46.85063795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 " ScYLa,agm003159768,0.8797779699592095,130.329232084775,110.36531106941716,6.539160501327726,"# generated using pymatgen data_LaYSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63418561 _cell_length_b 7.63418561 _cell_length_c 7.63418561 _cell_angle_alpha 37.88714694 _cell_angle_beta 26.54150094 _cell_angle_gamma 26.54150094 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYSc _chemical_formula_sum 'La1 Y1 Sc1' _cell_volume 88.70146640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00606087 0.00606087 1 Y Y1 1 0.00000000 0.32621269 0.32621269 1 Sc Sc2 1 0.00000000 0.66772623 0.66772623 1 " TiV2Os,agm001229231,0.4880965370982351,317.96551951552874,280.30554484191043,3.155215567949576,"# generated using pymatgen data_TiV2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27461305 _cell_length_b 4.27461305 _cell_length_c 2.97956773 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Os _chemical_formula_sum 'Ti1 V2 Os1' _cell_volume 54.44360545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 V V1 1 0.50000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.50000014 1 " TiV2Tc3,agm003436017,0.3334087902288136,317.1656408836688,294.36439404653004,0.3659931110143313,"# generated using pymatgen data_TiV2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01158189 _cell_length_b 3.01158189 _cell_length_c 9.07342040 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Tc3 _chemical_formula_sum 'Ti1 V2 Tc3' _cell_volume 82.29252483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 V V1 1 0.50000000 0.50000000 0.83452597 1 V V2 1 0.50000000 0.50000000 0.16547386 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.67390228 1 Tc Tc5 1 0.00000000 0.00000000 0.32609758 1 " CoNbRh2,agm002369981,0.240618943163853,273.08079112896525,259.16621775221734,0.0075763292940507,"# generated using pymatgen data_NbCoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78391444 _cell_length_b 3.78391444 _cell_length_c 3.74707425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoRh2 _chemical_formula_sum 'Nb1 Co1 Rh2' _cell_volume 53.65064079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.50000000 1 " HMgTiZr2,agm001615830,0.4417779121795206,305.87943294947524,220.71116429978923,1.59168539977159,"# generated using pymatgen data_MgZr2TiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40342643 _cell_length_b 4.40342643 _cell_length_c 4.24136272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2TiH _chemical_formula_sum 'Mg1 Zr2 Ti1 H1' _cell_volume 82.24072009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Sc2NiZn,agm003192844,0.3626620985724763,217.1809512999151,168.8978828465334,0.3908052765437469,"# generated using pymatgen data_Sc2ZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20131838 _cell_length_b 3.20131838 _cell_length_c 6.47123140 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnNi _chemical_formula_sum 'Sc2 Zn1 Ni1' _cell_volume 66.32002258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73322747 1 Sc Sc1 1 0.00000000 0.00000000 0.26677268 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000010 1 " ZrRh2Sn,agm002326357,0.3755577989082432,186.975644207083,169.9330411303227,0.4944447837458001,"# generated using pymatgen data_ZrSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77075250 _cell_length_b 4.77075250 _cell_length_c 4.77075250 _cell_angle_alpha 77.66351131 _cell_angle_beta 52.63962513 _cell_angle_gamma 52.63962513 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSnRh2 _chemical_formula_sum 'Zr1 Sn1 Rh2' _cell_volume 66.51312036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 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 " AlMoTcOs,agm001398868,0.3689537925125009,252.8094737211908,227.8701102561089,0.5909337542442876,"# generated using pymatgen data_AlTcMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31405168 _cell_length_b 4.31405168 _cell_length_c 4.31405168 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcMoOs _chemical_formula_sum 'Al1 Tc1 Mo1 Os1' _cell_volume 56.77289407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Li2AlPd3,agm003419007,0.1219146756218827,329.9941960253288,223.4231300689652,9.40801430611886e-34,"# generated using pymatgen data_Li2AlPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17990092 _cell_length_b 4.17989946 _cell_length_c 5.13381283 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AlPd3 _chemical_formula_sum 'Li2 Al1 Pd3' _cell_volume 77.67878681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34023509 1 Li Li1 1 0.33333351 0.66666701 0.65976491 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 0.50000000 1 Pd Pd4 1 0.66666672 0.33333345 0.83778682 1 Pd Pd5 1 0.33333351 0.66666701 0.16221326 1 " Ru3Os,agm003189962,0.464174679385896,272.77795352512004,259.2980563886907,2.3468859776198223,"# generated using pymatgen data_OsRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70983869 _cell_length_b 2.70983775 _cell_length_c 8.48852364 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRu3 _chemical_formula_sum 'Os1 Ru3' _cell_volume 53.98206227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.00000000 0.50000006 1 Ru Ru2 1 0.33333351 0.66666701 0.25030830 1 Ru Ru3 1 0.33333351 0.66666701 0.74969183 1 " Mn4MoW,agm003195948,0.743898758037621,284.4616138732841,248.60802586515413,10.367693411570103,"# generated using pymatgen data_Mn4MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66996241 _cell_length_b 4.66996241 _cell_length_c 4.66996241 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4MoW _chemical_formula_sum 'Mn4 Mo1 W1' _cell_volume 72.01536356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37461350 1.62538650 -0.37461350 1 Mn Mn1 1 -0.37461350 1.62538650 -0.87615950 1 Mn Mn2 1 -0.37461350 1.12384050 -0.37461350 1 Mn Mn3 1 -0.87615950 1.62538650 -0.37461350 1 Mo Mo4 1 -0.75000000 2.25000000 -0.75000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " MoNb2Ru3,subst744460,1.235483054606774,159.43576566403115,107.79141829059051,11.056379634648236,"# generated using pymatgen data_Nb2MoRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98797374 _cell_length_b 4.58095329 _cell_length_c 6.70966329 _cell_angle_alpha 79.95507657 _cell_angle_beta 90.00000047 _cell_angle_gamma 89.99999841 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoRu3 _chemical_formula_sum 'Nb2 Mo1 Ru3' _cell_volume 90.43252267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99999995 0.28806273 0.31733374 1 Nb Nb1 1 0.00000005 0.71193727 0.68266626 1 Mo Mo2 1 1.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000100 1.00000000 1 Ru Ru4 1 0.50000004 0.78146627 0.34520651 1 Ru Ru5 1 0.49999996 0.21853273 0.65479349 1 " Ga3Nb,agm003187566,0.1377306601405299,257.95180249529693,227.23096552924295,4.730528486909763e-16,"# generated using pymatgen data_NbGa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09673927 _cell_length_b 5.09673927 _cell_length_c 5.09673927 _cell_angle_alpha 63.17169809 _cell_angle_beta 43.47628731 _cell_angle_gamma 43.47628731 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGa3 _chemical_formula_sum 'Nb1 Ga3' _cell_volume 61.88195266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.49999983 0.49999983 1 Ga Ga2 1 -0.50000000 0.74999991 0.24999991 1 Ga Ga3 1 0.50000000 0.24999991 -0.25000009 1 " LiPd,agm003157572,0.1996051427676406,243.05999690926865,189.11437108712764,9.73858299225185e-05,"# generated using pymatgen data_LiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73756070 _cell_length_b 2.73755974 _cell_length_c 4.15023510 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPd _chemical_formula_sum 'Li1 Pd1' _cell_volume 26.93584746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.33333351 0.66666701 0.49999987 1 " Sc2TcPd,agm002733214,0.2038425352225623,258.5572023061734,229.87989856451057,0.0002103339678551,"# generated using pymatgen data_Sc2TcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54354184 _cell_length_b 4.54354184 _cell_length_c 4.54354184 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TcPd _chemical_formula_sum 'Sc2 Tc1 Pd1' _cell_volume 66.32367708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 " Al5Ni2Nb,agm002134255,0.2585609799171512,308.20719543619646,265.3684639019947,0.0228979987595899,"# generated using pymatgen data_NbAl5Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60673383 _cell_length_b 7.60673383 _cell_length_c 7.60673383 _cell_angle_alpha 42.97163546 _cell_angle_beta 30.02059538 _cell_angle_gamma 30.02059538 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAl5Ni2 _chemical_formula_sum 'Nb1 Al5 Ni2' _cell_volume 109.88786760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000011 0.50000011 1 Al Al2 1 0.50000000 0.14651934 -0.35348066 1 Al Al3 1 -0.50000000 0.64651934 0.14651934 1 Al Al4 1 -0.50000000 0.85348077 0.35348077 1 Al Al5 1 0.50000000 0.35348077 -0.14651923 1 Ni Ni6 1 0.00000000 0.24266516 0.24266516 1 Ni Ni7 1 0.00000000 0.75733506 0.75733506 1 " AlTcWRe,agm001391287,0.3756191549281281,246.8230212396789,218.6304994770084,0.6369866093320353,"# generated using pymatgen data_AlReTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34489536 _cell_length_b 4.34489536 _cell_length_c 4.34489536 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlReTcW _chemical_formula_sum 'Al1 Re1 Tc1 W1' _cell_volume 57.99932878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " Be2RuAu,agm002644009,0.1987672236217013,420.7912720663744,301.8559005403685,0.000137884671794,"# generated using pymatgen data_Be2RuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98233724 _cell_length_b 3.98233724 _cell_length_c 3.98233724 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2RuAu _chemical_formula_sum 'Be2 Ru1 Au1' _cell_volume 44.65798330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Be Be1 1 0.25000000 0.25000000 0.25000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " SSc2In,agm005113915,0.5057283780983616,182.37205741549383,93.44742661218189,1.2189804293247362,"# generated using pymatgen data_Sc2InS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87570006 _cell_length_b 7.87569986 _cell_length_c 7.87570006 _cell_angle_alpha 25.75835697 _cell_angle_beta 25.75836666 _cell_angle_gamma 25.75835697 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InS _chemical_formula_sum 'Sc2 In1 S1' _cell_volume 81.24171757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93601667 0.93601667 0.93601667 1 Sc Sc1 1 0.73098212 0.73098212 0.73098212 1 In In2 1 0.50031132 0.50031132 0.50031132 1 S S3 1 0.33271245 0.33271245 0.33271245 1 " HReRuTc2,subst1453744,1.1144021132336497,259.4972478655355,168.5132179990095,14.966474375189268,"# generated using pymatgen data_ReTc2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88093021 _cell_length_b 3.88093021 _cell_length_c 3.84364038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2HRu _chemical_formula_sum 'Re1 Tc2 H1 Ru1' _cell_volume 57.89144812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.50000000 1 " NbTa2Au,agm001217073,0.5404697441202866,181.75807629289676,150.86136986679318,2.5153715403271484,"# generated using pymatgen data_Ta2NbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36035511 _cell_length_b 4.36035511 _cell_length_c 3.61951333 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbAu _chemical_formula_sum 'Ta2 Nb1 Au1' _cell_volume 68.81670910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.50000000 0.50000000 0.49999976 1 Au Au3 1 0.00000000 0.00000000 0.49999976 1 " Sc5Cd,agm003203604,0.4972922927929701,208.66243721986248,183.68205923838124,2.231566325035608,"# generated using pymatgen data_Sc5Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22477945 _cell_length_b 3.22477945 _cell_length_c 13.18149561 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Cd _chemical_formula_sum 'Sc5 Cd1' _cell_volume 137.07704200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65585577 1 Sc Sc1 1 0.50000000 0.50000000 0.82770363 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.50000000 0.50000000 0.17229647 1 Sc Sc4 1 0.00000000 0.00000000 0.34414435 1 Cd Cd5 1 0.50000000 0.50000000 0.50000005 1 " Ti3MoTc2,agm003435941,0.6385885921392822,259.5264330782986,224.39324168279975,6.342850061833779,"# generated using pymatgen data_Ti3Tc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07938642 _cell_length_b 3.07938642 _cell_length_c 9.31130086 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Tc2Mo _chemical_formula_sum 'Ti3 Tc2 Mo1' _cell_volume 88.29553465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67399767 1 Ti Ti2 1 0.00000000 0.00000000 0.32600240 1 Tc Tc3 1 0.50000000 0.50000000 0.83445620 1 Tc Tc4 1 0.50000000 0.50000000 0.16554387 1 Mo Mo5 1 0.50000000 0.50000000 0.50000003 1 " TiZr3,agm001280524,1.1198928406769102,175.4884209967668,151.3828765588245,13.341452448158496,"# generated using pymatgen data_Zr3Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36245744 _cell_length_b 5.36245744 _cell_length_c 5.36245744 _cell_angle_alpha 70.21126329 _cell_angle_beta 47.98875252 _cell_angle_gamma 47.98875252 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ti _chemical_formula_sum 'Zr3 Ti1' _cell_volume 83.44290898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000030 0.75000030 1 Zr Zr1 1 0.50000000 0.75000030 0.25000030 1 Zr Zr2 1 0.00000000 0.50000020 0.50000020 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 " Li2AgAu,agm002691733,0.341052462258415,245.8997867849317,105.93514504347864,0.1575498005745735,"# generated using pymatgen data_Li2AgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35026192 _cell_length_b 4.35026192 _cell_length_c 4.35026192 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AgAu _chemical_formula_sum 'Li2 Ag1 Au1' _cell_volume 58.21450638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.50000000 0.50000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " HCr2IrTc,subst517025,0.7994249446185978,310.397122266064,247.30943698313888,12.132251692748582,"# generated using pymatgen data_Cr2TcHIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75766111 _cell_length_b 3.75766111 _cell_length_c 3.74156296 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2TcHIr _chemical_formula_sum 'Cr2 Tc1 Ir1 H1' _cell_volume 52.83093275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TiZn2Sn,agm001229302,0.1881206896286325,254.38684926438813,221.80177721738465,1.7787063902189622e-05,"# generated using pymatgen data_TiZn2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00016747 _cell_length_b 4.00016747 _cell_length_c 4.05446174 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn2Sn _chemical_formula_sum 'Ti1 Zn2 Sn1' _cell_volume 64.87681982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Zn Zn1 1 0.00000000 0.50000000 0.00000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Sn Sn3 1 0.50000000 0.50000000 0.50000000 1 " AlV6Cr,agm003769346,0.633326178034483,292.28062445323377,262.17438177846384,7.231237450799962,"# generated using pymatgen data_AlV6Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69339437 _cell_length_b 4.69339437 _cell_length_c 4.69339437 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV6Cr _chemical_formula_sum 'Al1 V6 Cr1' _cell_volume 103.38585996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000000 1 V V1 1 0.24130740 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.75869260 1 V V3 1 0.00000000 0.75869260 0.50000000 1 V V4 1 0.50000000 0.00000000 0.24130740 1 V V5 1 0.75869260 0.50000000 0.00000000 1 V V6 1 0.00000000 0.24130740 0.50000000 1 Cr Cr7 1 0.00000000 0.00000000 0.00000000 1 " H2Cr2Tc2,subst2029408,0.7322846565310843,363.1608433503236,247.1774690202072,10.000885497387063,"# generated using pymatgen data_CrTcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71327166 _cell_length_b 5.21909383 _cell_length_c 5.15051552 _cell_angle_alpha 53.99259914 _cell_angle_beta 74.71876649 _cell_angle_gamma 74.93290061 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTcH _chemical_formula_sum 'Cr2 Tc2 H2' _cell_volume 56.39684057 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.39586342 0.95323802 0.75520720 1 Cr Cr1 1 0.60413658 0.04676198 0.24479280 1 Tc Tc2 1 0.87984520 0.43927400 0.30123156 1 Tc Tc3 1 0.12015480 0.56072600 0.69876844 1 H H4 1 0.80703421 0.86671048 0.01926582 1 H H5 1 0.19296579 0.13328952 0.98073418 1 " NbMo4Ta,agm003739605,0.290490999750415,270.6603568277819,247.02801135796068,0.0867218278954132,"# generated using pymatgen data_TaNbMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48093025 _cell_length_b 4.48092868 _cell_length_c 5.51911698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMo4 _chemical_formula_sum 'Ta1 Nb1 Mo4' _cell_volume 95.97019923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.33333351 0.66666701 0.17005602 1 Mo Mo3 1 0.66666672 0.33333345 0.82994430 1 Mo Mo4 1 0.33333351 0.66666701 0.66894007 1 Mo Mo5 1 0.66666672 0.33333345 0.33106033 1 " V4NbMo,agm001186649,0.3388910946469308,307.9368732625101,277.35829888897047,0.3920371145051398,"# generated using pymatgen data_NbV4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95244462 _cell_length_b 4.95244462 _cell_length_c 4.95244462 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV4Mo _chemical_formula_sum 'Nb1 V4 Mo1' _cell_volume 85.89025351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.87488600 1.62496200 -0.37503800 1 V V2 1 -0.37503800 1.12511400 -0.37503800 1 V V3 1 -0.37503800 1.62496200 -0.87488600 1 V V4 1 -0.37503800 1.62496200 -0.37503800 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " ScYLu2,agm001224305,0.5552128085720114,145.58754859421927,123.71415180462284,2.265002500162036,"# generated using pymatgen data_YLu2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75586586 _cell_length_b 4.75586586 _cell_length_c 4.79331830 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLu2Sc _chemical_formula_sum 'Y1 Lu2 Sc1' _cell_volume 108.41651988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Lu Lu1 1 0.00000000 0.50000000 0.00000000 1 Lu Lu2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.50000000 0.50000000 0.50000010 1 " ScHf2,agm001850775,0.9069112305007232,158.51138733981952,133.97675246199168,8.39813113253942,"# generated using pymatgen data_Hf2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27002034 _cell_length_b 7.27002034 _cell_length_c 7.27002034 _cell_angle_alpha 35.00802024 _cell_angle_beta 24.55870870 _cell_angle_gamma 24.55870870 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Sc _chemical_formula_sum 'Hf2 Sc1' _cell_volume 66.30147385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67197630 0.67197630 1 Hf Hf1 1 0.00000000 0.32802355 0.32802355 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 " RhPt,agm003185010,0.3894157041670849,218.2394695778872,193.505380066318,0.7048178454232746,"# generated using pymatgen data_PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71704873 _cell_length_b 2.71704873 _cell_length_c 7.72899291 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh _chemical_formula_sum 'Pt2 Rh2' _cell_volume 57.05816035 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.63265735 1 Pt Pt1 1 0.00000000 0.50000000 0.36734272 1 Rh Rh2 1 0.50000000 0.00000000 0.11703348 1 Rh Rh3 1 0.00000000 0.50000000 0.88296656 1 " Al3VNi2,agm003437849,0.3186830446181039,281.51425004165685,230.35102953115356,0.1967576674789603,"# generated using pymatgen data_Al3VNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76676017 _cell_length_b 2.76676017 _cell_length_c 9.76988668 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3VNi2 _chemical_formula_sum 'Al3 V1 Ni2' _cell_volume 74.78810971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69154472 1 Al Al2 1 0.00000000 0.00000000 0.30845534 1 V V3 1 0.50000000 0.50000000 0.50000003 1 Ni Ni4 1 0.50000000 0.50000000 0.84554290 1 Ni Ni5 1 0.50000000 0.50000000 0.15445716 1 " MgZnAu2,agm002699100,0.4320574799563242,135.49457591666396,87.10004531290942,0.5630365961630256,"# generated using pymatgen data_MgZnAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50528743 _cell_length_b 4.50528743 _cell_length_c 4.50528743 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnAu2 _chemical_formula_sum 'Mg1 Zn1 Au2' _cell_volume 64.66250307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 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 " HRhIn,agm001265793,0.336314535976613,578.1346571480378,242.08442548247547,0.3230896455219228,"# generated using pymatgen data_InHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19914822 _cell_length_b 3.19914710 _cell_length_c 4.16970581 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHRh _chemical_formula_sum 'In1 H1 Rh1' _cell_volume 36.95766871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 H H1 1 0.33333351 0.66666701 0.00000000 1 Rh Rh2 1 0.66666672 0.33333345 0.00000000 1 " B2Co2Zr,agm002136931,0.2609264893573632,475.883444705809,381.6160114231695,0.0372828298781041,"# generated using pymatgen data_Zr(CoB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90116668 _cell_length_b 4.90116668 _cell_length_c 4.90116668 _cell_angle_alpha 59.51098615 _cell_angle_beta 41.08926283 _cell_angle_gamma 41.08926283 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(CoB)2 _chemical_formula_sum 'Zr1 Co2 B2' _cell_volume 50.35143975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 0.74999996 0.24999996 1 Co Co2 1 0.50000000 0.24999996 -0.25000004 1 B B3 1 0.00000000 0.61754064 0.61754064 1 B B4 1 0.00000000 0.38245924 0.38245924 1 " TiTa2W,agm002191460,0.8322843318033654,207.1901956770608,178.85029917469873,9.503414804167535,"# generated using pymatgen data_Ta2TiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55017875 _cell_length_b 4.55017875 _cell_length_c 4.55017875 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiW _chemical_formula_sum 'Ta2 Ti1 W1' _cell_volume 66.61474601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " SiTc,agm002024508,0.4598700182297902,320.3327746532935,274.5442954227607,2.386795942266073,"# generated using pymatgen data_SiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08908889 _cell_length_b 3.08908889 _cell_length_c 5.48060899 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTc _chemical_formula_sum 'Si2 Tc2' _cell_volume 52.29854771 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.50000000 0.37085870 1 Si Si1 1 0.50000000 0.00000000 0.62914147 1 Tc Tc2 1 0.00000000 0.50000000 0.83426439 1 Tc Tc3 1 0.50000000 0.00000000 0.16573578 1 " H2MnNb2,agm002923790,0.5158738382357181,433.99328328986513,265.1586505115717,3.734448316063229,"# generated using pymatgen data_Mn(NbH)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15328694 _cell_length_b 6.15328694 _cell_length_c 6.15328694 _cell_angle_alpha 39.96779626 _cell_angle_beta 27.96883729 _cell_angle_gamma 27.96883729 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(NbH)2 _chemical_formula_sum 'Mn1 Nb2 H2' _cell_volume 51.14628978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.63388038 0.63388038 1 Nb Nb2 1 0.00000000 0.36611954 0.36611954 1 H H3 1 0.50000000 0.74999995 0.24999995 1 H H4 1 0.50000000 0.24999995 0.74999995 1 " Sc2NiPd,agm001135077,0.3566628349920384,199.97372694027555,151.86613745824974,0.3131651169523909,"# generated using pymatgen data_Sc2NiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21272162 _cell_length_b 3.21272162 _cell_length_c 6.31675044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiPd _chemical_formula_sum 'Sc2 Ni1 Pd1' _cell_volume 65.19884616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76353567 1 Sc Sc1 1 0.00000000 0.00000000 0.23646448 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000005 1 " CaNbRu2,agm001121603,0.1686809783338549,237.16067099587744,211.73653748503403,1.5213735798503738e-07,"# generated using pymatgen data_CaNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16592066 _cell_length_b 3.16592066 _cell_length_c 6.85956863 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbRu2 _chemical_formula_sum 'Ca1 Nb1 Ru2' _cell_volume 68.75382398 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.78935275 1 Ru Ru3 1 0.00000000 0.00000000 0.21064712 1 " SiMo3,agm003264320,0.4552797264409583,306.00200461858043,283.48621448177266,2.350727366674187,"# generated using pymatgen data_SiMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86326026 _cell_length_b 4.86326026 _cell_length_c 4.86326026 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMo3 _chemical_formula_sum 'Si2 Mo6' _cell_volume 115.02242880 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.25000000 0.00000000 0.50000000 1 Mo Mo3 1 0.75000000 0.00000000 0.50000000 1 Mo Mo4 1 0.50000000 0.25000000 0.00000000 1 Mo Mo5 1 0.50000000 0.75000000 0.00000000 1 Mo Mo6 1 0.00000000 0.50000000 0.25000000 1 Mo Mo7 1 0.00000000 0.50000000 0.75000000 1 " MgSc2Fe,agm003186471,0.202591346301275,273.0791616170528,236.03248338138704,0.0001832135730185,"# generated using pymatgen data_MgSc2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09498551 _cell_length_b 3.09498551 _cell_length_c 7.88060066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Fe _chemical_formula_sum 'Mg1 Sc2 Fe1' _cell_volume 75.48776388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.31252726 1 Sc Sc2 1 0.00000000 0.00000000 0.68747259 1 Fe Fe3 1 0.50000000 0.50000000 0.49999992 1 " Be4MoOs,agm003202136,0.4931195870432226,402.3232538316605,286.27651398963576,3.370333755118883,"# generated using pymatgen data_Be4MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35954919 _cell_length_b 4.35954919 _cell_length_c 4.35954919 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4MoOs _chemical_formula_sum 'Be4 Mo1 Os1' _cell_volume 58.58814504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37595730 1.12787190 -0.37595730 1 Be Be1 1 -0.37595730 1.62404290 -0.37595730 1 Be Be2 1 -0.37595730 1.62404290 -0.87212830 1 Be Be3 1 -0.87212830 1.62404290 -0.37595730 1 Mo Mo4 1 -0.75000000 2.25000000 -0.75000000 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 " Rh2CdHf,agm002726913,0.1277123289381673,188.70569372861544,167.50608111561624,2.5922105593808914e-24,"# generated using pymatgen data_HfCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50192164 _cell_length_b 4.50192164 _cell_length_c 4.50192164 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCdRh2 _chemical_formula_sum 'Hf1 Cd1 Rh2' _cell_volume 64.51768790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 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 " Li3In,agm003190692,0.4650316240701599,272.8475583628531,161.69615589238657,1.4826312832988455,"# generated using pymatgen data_Li3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64755136 _cell_length_b 4.64755136 _cell_length_c 4.64755136 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3In _chemical_formula_sum 'Li3 In1' _cell_volume 70.98353062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.25000000 0.25000000 1 Li Li1 1 0.50000000 0.50000000 0.50000000 1 Li Li2 1 0.75000000 0.75000000 0.75000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " HPd2Pt,agm001930846,0.4868277425342172,349.03545439835034,203.7191504108245,2.2769077691150867,"# generated using pymatgen data_HPd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.10575884 _cell_length_b 7.10575995 _cell_length_c 7.10575884 _cell_angle_alpha 22.54672491 _cell_angle_beta 22.54670709 _cell_angle_gamma 22.54672491 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPd2Pt _chemical_formula_sum 'H1 Pd2 Pt1' _cell_volume 46.27168285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72394789 0.72394469 0.72394789 1 Pd Pd2 1 0.27605392 0.27605270 0.27605392 1 Pt Pt3 1 0.50000091 0.49999869 0.50000091 1 " Nb2OsPt,agm001119291,0.761748289811434,189.79217034134595,159.92343616730938,7.048522613054528,"# generated using pymatgen data_Nb2OsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83919130 _cell_length_b 2.83919130 _cell_length_c 7.84455212 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2OsPt _chemical_formula_sum 'Nb2 Os1 Pt1' _cell_volume 63.23499148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76089734 1 Nb Nb1 1 0.00000000 0.00000000 0.23910276 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000004 1 " CZr2Cd,agm003615784,0.2667306868961733,347.26221385174625,182.89427472780469,0.0238612169372894,"# generated using pymatgen data_Zr2CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72882125 _cell_length_b 7.72881950 _cell_length_c 7.72882125 _cell_angle_alpha 24.66816915 _cell_angle_beta 24.66820883 _cell_angle_gamma 24.66816915 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CdC _chemical_formula_sum 'Zr2 Cd1 C1' _cell_volume 70.72128935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27804988 0.27805100 0.27804988 1 Zr Zr1 1 0.72194853 0.72195146 0.72194853 1 Cd Cd2 1 0.49999919 0.50000121 0.49999919 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " HNb,agm002080934,0.3129832315921569,669.6518498206418,281.0688696429155,0.2047789374817007,"# generated using pymatgen data_NbH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97895566 _cell_length_b 2.97895566 _cell_length_c 2.97895566 _cell_angle_alpha 109.56580900 _cell_angle_beta 70.57605284 _cell_angle_gamma 70.57605284 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbH _chemical_formula_sum 'Nb1 H1' _cell_volume 20.35023073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000030 0.75000030 1 " Mo6Os2,subst30739,1.166973951759988,198.04575642313807,171.2049740726433,15.990944365679091,"# generated using pymatgen data_Mo3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94505320 _cell_length_b 4.94505320 _cell_length_c 4.94505320 _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 120.92411107 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.25000000 1 Mo Mo3 1 0.00000000 0.50000000 0.75000000 1 Mo Mo4 1 0.50000000 0.75000000 0.00000000 1 Mo Mo5 1 0.50000000 0.25000000 0.00000000 1 Os Os6 1 0.00000000 0.00000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " Ru2PdTa,agm001221697,0.4103359330607326,233.93245916368463,218.7839477366789,1.074912851115575,"# generated using pymatgen data_TaPdRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89646461 _cell_length_b 3.89646461 _cell_length_c 3.80194027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPdRu2 _chemical_formula_sum 'Ta1 Pd1 Ru2' _cell_volume 57.72271658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Pd Pd1 1 0.50000000 0.50000000 0.50000010 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Al2TiGe,agm002327349,0.3137142744789086,304.3730591494892,261.6896692682376,0.1944436828450999,"# generated using pymatgen data_TiAl2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09931127 _cell_length_b 5.09931127 _cell_length_c 5.09931127 _cell_angle_alpha 62.80135800 _cell_angle_beta 43.23599554 _cell_angle_gamma 43.23599554 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Ge _chemical_formula_sum 'Ti1 Al2 Ge1' _cell_volume 61.44678468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000009 -0.24999991 1 Al Al2 1 -0.50000000 0.75000009 0.25000009 1 Ge Ge3 1 0.00000000 0.50000017 0.50000017 1 " ZnRu2W,agm003179181,0.6520641005218422,190.3053054021888,152.73950277271385,4.584165051608172,"# generated using pymatgen data_ZnRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05913481 _cell_length_b 3.05913481 _cell_length_c 5.95843289 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRu2W _chemical_formula_sum 'Zn1 Ru2 W1' _cell_volume 55.76083703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ru Ru1 1 0.00000000 0.00000000 0.74913025 1 Ru Ru2 1 0.00000000 0.00000000 0.25086964 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Ti2GaNb,agm001115716,0.6898705101371129,232.08369137936836,195.42062717102485,6.797913715180148,"# generated using pymatgen data_Ti2NbGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26660720 _cell_length_b 3.26660720 _cell_length_c 6.04823103 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbGa _chemical_formula_sum 'Ti2 Nb1 Ga1' _cell_volume 64.53899570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74958864 1 Ti Ti1 1 0.00000000 0.00000000 0.25041163 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000011 1 " B2Co2Y,agm003194246,0.223630275400699,490.8190189969536,377.4812487016113,0.0029210210809134,"# generated using pymatgen data_Y(CoB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26663150 _cell_length_b 5.26663150 _cell_length_c 5.26663150 _cell_angle_alpha 56.19009024 _cell_angle_beta 38.90214249 _cell_angle_gamma 38.90214249 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(CoB)2 _chemical_formula_sum 'Y1 Co2 B2' _cell_volume 57.16140906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.50000000 0.74999996 0.24999996 1 Co Co2 1 0.50000000 0.24999996 -0.25000004 1 B B3 1 0.00000000 0.35052727 0.35052727 1 B B4 1 0.00000000 0.64947255 0.64947255 1 " MoRu2Re,agm003183301,0.7254206665082225,225.25788225792644,210.64018074543412,8.258011304990257,"# generated using pymatgen data_ReMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69531266 _cell_length_b 4.69531266 _cell_length_c 4.69531266 _cell_angle_alpha 70.73701589 _cell_angle_beta 48.32133461 _cell_angle_gamma 48.32133461 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoRu2 _chemical_formula_sum 'Re1 Mo1 Ru2' _cell_volume 56.56208924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 0.49999985 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.50000000 0.24999980 0.74999980 1 Ru Ru3 1 0.50000000 0.74999980 0.24999980 1 " IrLa2Li,subst1960,0.8094939367178267,136.47093298017484,92.66942524635245,4.68642885364819,"# generated using pymatgen data_LiLa2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09588075 _cell_length_b 5.09588075 _cell_length_c 5.09588075 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa2Ir _chemical_formula_sum 'Li1 La2 Ir1' _cell_volume 93.57132354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 0.25000000 0.25000000 0.25000000 1 La La2 1 0.75000000 0.75000000 0.75000000 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 " Al3Co2Cu,agm003437280,0.1236207598595636,352.71029637506285,294.0351305495736,3.841952436434532e-30,"# generated using pymatgen data_Al3Co2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82447330 _cell_length_b 2.82447330 _cell_length_c 8.85356292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Co2Cu _chemical_formula_sum 'Al3 Co2 Cu1' _cell_volume 70.63062089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67945003 1 Al Al2 1 0.00000000 0.00000000 0.32054993 1 Co Co3 1 0.50000000 0.50000000 0.83789154 1 Co Co4 1 0.50000000 0.50000000 0.16210846 1 Cu Cu5 1 0.50000000 0.50000000 0.50000000 1 " Al4Ti2Lu,agm002249071,0.4265163947513248,292.42104605390887,235.8694652805876,1.425600109925922,"# generated using pymatgen data_Lu(TiAl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48758688 _cell_length_b 5.48758688 _cell_length_c 5.48758688 _cell_angle_alpha 121.49208327 _cell_angle_beta 76.18370581 _cell_angle_gamma 76.18370581 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(TiAl2)2 _chemical_formula_sum 'Lu1 Ti2 Al4' _cell_volume 122.94006084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.25000025 -0.24999975 1 Ti Ti2 1 -0.50000000 0.75000025 0.25000025 1 Al Al3 1 -0.39336560 0.69668343 0.69668343 1 Al Al4 1 0.39336560 0.30331783 0.30331783 1 Al Al5 1 0.00000000 0.69668343 0.30331783 1 Al Al6 1 0.00000000 0.30331720 -0.30331720 1 " Tc3Re,agm003188206,0.8515877759971261,228.2052702808489,208.1733706985724,11.541616777890596,"# generated using pymatgen data_ReTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16549333 _cell_length_b 5.16549333 _cell_length_c 5.16549333 _cell_angle_alpha 54.57973327 _cell_angle_beta 63.87952844 _cell_angle_gamma 30.60579474 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc3 _chemical_formula_sum 'Re1 Tc3' _cell_volume 56.61197355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 0.00256581 0.49743434 1 Tc Tc1 1 0.25015594 0.33243702 0.91771892 1 Tc Tc2 1 0.00000016 0.99922693 0.00077323 1 Tc Tc3 1 0.74984450 0.33243702 0.41740748 1 " Rh7Sb,agm002180928,0.3447190334308748,251.1442496137969,238.76646690677524,0.383965312858635,"# generated using pymatgen data_SbRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43516059 _cell_length_b 5.43516059 _cell_length_c 5.43516059 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbRh7 _chemical_formula_sum 'Sb1 Rh7' _cell_volume 113.53300750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh2 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh5 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 0.00000000 0.50000000 -0.50000000 1 " Ti3Pb,agm002190782,0.6740029420931107,215.0414714882116,156.60595521201438,5.146901259479915,"# generated using pymatgen data_Ti3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24808922 _cell_length_b 5.24808922 _cell_length_c 5.24808922 _cell_angle_alpha 66.05686158 _cell_angle_beta 45.33866198 _cell_angle_gamma 45.33866198 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Pb _chemical_formula_sum 'Ti3 Pb1' _cell_volume 72.00553121 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999995 0.24999995 1 Ti Ti1 1 0.50000000 0.24999995 -0.25000005 1 Ti Ti2 1 0.00000000 0.49999991 0.49999991 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 " GaNbRh,agm001267753,0.5049567050095692,211.287526371247,184.69308107542105,2.385117444093872,"# generated using pymatgen data_NbGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30287747 _cell_length_b 4.30287596 _cell_length_c 2.81237362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaRh _chemical_formula_sum 'Nb1 Ga1 Rh1' _cell_volume 45.09427435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000031 1 Ga Ga1 1 0.66666672 0.33333345 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " Ti2TcHf,agm001116896,0.7435505986093248,226.20127246028628,191.27326238531916,7.977921726534955,"# generated using pymatgen data_HfTi2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11611926 _cell_length_b 3.11611926 _cell_length_c 6.90609931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Tc _chemical_formula_sum 'Hf1 Ti2 Tc1' _cell_volume 67.05960024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ti Ti1 1 0.00000000 0.00000000 0.79027754 1 Ti Ti2 1 0.00000000 0.00000000 0.20972241 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " TiVRe2,agm002746959,0.2692783519576252,305.1288932500089,265.72973037255423,0.0390502857060407,"# generated using pymatgen data_TiVRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30369088 _cell_length_b 4.30369088 _cell_length_c 4.30369088 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVRe2 _chemical_formula_sum 'Ti1 V1 Re2' _cell_volume 56.36483136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 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 " C3Nb3Zr,subst76527,1.45244004040799,312.7238805857469,178.22613701496584,22.548089631173855,"# generated using pymatgen data_Zr(NbC)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48219565 _cell_length_b 4.48219565 _cell_length_c 4.48219565 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(NbC)3 _chemical_formula_sum 'Zr1 Nb3 C3' _cell_volume 90.04765927 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Nb Nb2 1 0.50000000 0.00000000 0.50000000 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 C C4 1 0.50000000 0.00000000 0.00000000 1 C C5 1 0.00000000 0.50000000 0.00000000 1 C C6 1 0.00000000 0.00000000 0.50000000 1 " Be2GaNb,agm001198636,0.1924378923287709,447.2988524657783,364.6615171603879,6.237350422710727e-05,"# generated using pymatgen data_Be2NbGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70807011 _cell_length_b 3.70807011 _cell_length_c 3.56266185 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NbGa _chemical_formula_sum 'Be2 Nb1 Ga1' _cell_volume 48.98583083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Ga Ga3 1 0.00000000 0.00000000 0.50000000 1 " Ti2SnAu,agm002358342,0.3547961533257437,230.50333598686123,184.22205443727523,0.3659652186245267,"# generated using pymatgen data_Ti2SnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02551340 _cell_length_b 5.02551340 _cell_length_c 5.02551340 _cell_angle_alpha 70.52121741 _cell_angle_beta 48.18490244 _cell_angle_gamma 48.18490244 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnAu _chemical_formula_sum 'Ti2 Sn1 Au1' _cell_volume 69.07861412 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 -0.25000000 1 Ti Ti1 1 -0.50000000 0.75000000 0.25000000 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 0.00000000 0.50000000 0.50000000 1 " Be2PdPt,agm002644724,0.3075043378798512,353.58294650028745,228.5766899972815,0.1415372896860411,"# generated using pymatgen data_Be2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96937847 _cell_length_b 3.96937847 _cell_length_c 3.96937847 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdPt _chemical_formula_sum 'Be2 Pd1 Pt1' _cell_volume 44.22344101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Be Be1 1 0.25000000 0.25000000 0.25000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " Nb3Os,agm003263591,0.4541286020308385,244.3052008787187,223.004838356434,1.8281319191974044,"# generated using pymatgen data_Nb3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11310810 _cell_length_b 5.11310810 _cell_length_c 5.11310810 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Os _chemical_formula_sum 'Nb6 Os2' _cell_volume 133.67645613 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os6 1 0.00000000 0.00000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " Sc3FeRh2,agm002381339,0.1874611568754364,273.7308520680757,245.75981088385427,1.74292216800813e-05,"# generated using pymatgen data_Sc3FeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13755623 _cell_length_b 3.13755623 _cell_length_c 9.48168237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3FeRh2 _chemical_formula_sum 'Sc3 Fe1 Rh2' _cell_volume 93.34013780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65642857 1 Sc Sc2 1 0.00000000 0.00000000 0.34357137 1 Fe Fe3 1 0.50000000 0.50000000 0.49999997 1 Rh Rh4 1 0.50000000 0.50000000 0.83238171 1 Rh Rh5 1 0.50000000 0.50000000 0.16761826 1 " VMoW4,agm003739597,0.2089605536197765,285.6338306212202,257.63223384288784,0.0004431109792414,"# generated using pymatgen data_VMoW4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40290942 _cell_length_b 4.40290788 _cell_length_c 5.42342898 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoW4 _chemical_formula_sum 'V1 Mo1 W4' _cell_volume 91.05082573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.66666672 0.33333345 0.16809576 1 W W3 1 0.33333351 0.66666701 0.83190456 1 W W4 1 0.66666672 0.33333345 0.66279369 1 W W5 1 0.33333351 0.66666701 0.33720655 1 " V2CrRu,agm002747158,0.2829980439518752,340.77158757400053,318.2804081922847,0.0841142209033159,"# generated using pymatgen data_V2CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13793525 _cell_length_b 4.13793525 _cell_length_c 4.13793525 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrRu _chemical_formula_sum 'V2 Cr1 Ru1' _cell_volume 50.09980943 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " CuMoTa2,agm003177851,0.481158690707081,198.46149362379865,161.3522778699529,1.7125513047243166,"# generated using pymatgen data_Ta2CuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23513862 _cell_length_b 3.23513862 _cell_length_c 5.93009644 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CuMo _chemical_formula_sum 'Ta2 Cu1 Mo1' _cell_volume 62.06511226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75323615 1 Ta Ta1 1 0.00000000 0.00000000 0.24676369 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.49999989 1 " LiMg2Rh,agm003174878,0.2055942213858955,310.99457140809733,230.8439662843801,0.0002641991306427,"# generated using pymatgen data_LiMg2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17638302 _cell_length_b 3.17638302 _cell_length_c 6.71647460 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Rh _chemical_formula_sum 'Li1 Mg2 Rh1' _cell_volume 67.76525977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.28520864 1 Mg Mg2 1 0.00000000 0.00000000 0.71479118 1 Rh Rh3 1 0.50000000 0.50000000 0.49999991 1 " TiZr2Tc3,agm003436024,0.4574719269803582,248.97981727593063,228.9378763257688,1.9411152990463685,"# generated using pymatgen data_Zr2TiTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19179636 _cell_length_b 3.19179636 _cell_length_c 9.57074822 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiTc3 _chemical_formula_sum 'Zr2 Ti1 Tc3' _cell_volume 97.50261017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82833437 1 Zr Zr1 1 0.50000000 0.50000000 0.17166580 1 Ti Ti2 1 0.50000000 0.50000000 0.50000007 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.65541749 1 Tc Tc5 1 0.00000000 0.00000000 0.34458267 1 " Ni2RuW,agm003183666,0.2915613286587367,262.0142435510472,239.29434585128212,0.0873181424224622,"# generated using pymatgen data_Ni2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62534225 _cell_length_b 3.62534225 _cell_length_c 3.76604904 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2RuW _chemical_formula_sum 'Ni2 Ru1 W1' _cell_volume 49.49758341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.50000000 0.00000000 1 Ni Ni1 1 0.50000000 0.00000000 0.00000000 1 Ru Ru2 1 0.50000000 0.50000000 0.50000010 1 W W3 1 0.00000000 0.00000000 0.50000010 1 " Nb8Zr4,subst715235,0.7602678873281542,188.41530572140417,164.4002258029791,7.20450449698604,"# generated using pymatgen data_ZrNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52481530 _cell_length_b 5.52481530 _cell_length_c 8.83814218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2 _chemical_formula_sum 'Zr4 Nb8' _cell_volume 233.62921117 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43637035 1 Zr Zr1 1 0.66666700 0.33333300 0.93637035 1 Zr Zr2 1 0.66666700 0.33333400 0.56362965 1 Zr Zr3 1 0.33333300 0.66666700 0.06362965 1 Nb Nb4 1 0.17125887 0.34251875 0.75000000 1 Nb Nb5 1 0.17125987 0.82874013 0.75000000 1 Nb Nb6 1 0.34251975 0.17126087 0.25000000 1 Nb Nb7 1 0.82874013 0.65748125 0.25000000 1 Nb Nb8 1 0.00000100 0.00000000 0.00000000 1 Nb Nb9 1 0.65747925 0.82874013 0.75000000 1 Nb Nb10 1 0.82873913 0.17125987 0.25000000 1 Nb Nb11 1 0.00000100 0.00000000 0.50000000 1 " NiZnRh2,agm003183655,0.2797735413621665,249.3573177708113,230.48021835300733,0.0535067675207115,"# generated using pymatgen data_ZnNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55133601 _cell_length_b 4.55133601 _cell_length_c 4.55133601 _cell_angle_alpha 69.67155118 _cell_angle_beta 47.64667088 _cell_angle_gamma 47.64667088 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiRh2 _chemical_formula_sum 'Zn1 Ni1 Rh2' _cell_volume 50.50058257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Ni Ni1 1 -0.50000000 0.75000005 0.25000005 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.25000005 -0.24999995 1 " CoSb,agm002144667,0.254378442921794,228.8032443520476,195.202651095993,0.013400155643698,"# generated using pymatgen data_CoSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82659205 _cell_length_b 3.82659071 _cell_length_c 5.12516520 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSb _chemical_formula_sum 'Co2 Sb2' _cell_volume 64.99240787 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 0.33333351 0.66666701 0.24999996 1 Sb Sb3 1 0.66666672 0.33333345 0.74999989 1 " GaNb6Sb,agm003262771,1.3554712257206518,192.97139786403656,167.8002652518279,19.00112919228201,"# generated using pymatgen data_Nb6GaSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18715745 _cell_length_b 5.18715745 _cell_length_c 5.18715745 _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 139.56878345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74928980 1 Nb Nb1 1 0.50000000 0.25071020 0.00000000 1 Nb Nb2 1 0.74928980 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25071020 1 Nb Nb4 1 0.50000000 0.74928980 0.00000000 1 Nb Nb5 1 0.25071020 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 " Ti2Zr,agm003160326,0.6485558044325321,234.2345010037525,208.32977829512456,6.143226201293444,"# generated using pymatgen data_ZrTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65481788 _cell_length_b 4.65481625 _cell_length_c 2.98722938 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2 _chemical_formula_sum 'Zr1 Ti2' _cell_volume 56.05371341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.49999969 1 Ti Ti2 1 0.33333351 0.66666701 0.49999969 1 " Rh5Pt3,agm003290609,0.4118365332700185,227.274966931691,206.8790208080029,1.0373117818784598,"# generated using pymatgen data_Pt3Rh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70711608 _cell_length_b 2.70711608 _cell_length_c 15.36521998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt3Rh5 _chemical_formula_sum 'Pt3 Rh5' _cell_volume 112.60366834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.12634798 1 Pt Pt1 1 0.50000000 0.50000000 0.87365211 1 Pt Pt2 1 0.00000000 0.00000000 0.50000004 1 Rh Rh3 1 0.00000000 0.00000000 0.25370376 1 Rh Rh4 1 0.50000000 0.50000000 0.62782518 1 Rh Rh5 1 0.50000000 0.50000000 0.37217489 1 Rh Rh6 1 0.00000000 0.00000000 0.74629631 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " TiVTc2,agm002746685,0.3584266473454038,312.4609603238845,291.69151200147496,0.6215127747911428,"# generated using pymatgen data_TiVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28013894 _cell_length_b 4.28013894 _cell_length_c 4.28013894 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVTc2 _chemical_formula_sum 'Ti1 V1 Tc2' _cell_volume 55.44451694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 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 " MgNi2Zn,agm002697896,0.1799757689783142,219.91753060573868,167.13149827659691,2.52014762758118e-06,"# generated using pymatgen data_MgZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11237020 _cell_length_b 4.11237020 _cell_length_c 4.11237020 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnNi2 _chemical_formula_sum 'Mg1 Zn1 Ni2' _cell_volume 49.17695242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " V3Cr,agm003162114,0.843499110162203,287.85282985124513,232.1278607547156,12.705463878787128,"# generated using pymatgen data_V3Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12336749 _cell_length_b 4.12336749 _cell_length_c 4.12336749 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Cr _chemical_formula_sum 'V3 Cr1' _cell_volume 49.57253509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 " LiP2ScCo2,agm002342808,0.3246844965008206,344.75305321447485,292.8608697143636,0.2933491823931916,"# generated using pymatgen data_LiSc(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75861553 _cell_length_b 3.75861422 _cell_length_c 5.94520140 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc(CoP)2 _chemical_formula_sum 'Li1 Sc1 Co2 P2' _cell_volume 72.73656856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.33333351 0.66666701 0.64469971 1 Co Co3 1 0.66666672 0.33333345 0.35530042 1 P P4 1 0.33333351 0.66666701 0.27005253 1 P P5 1 0.66666672 0.33333345 0.72994760 1 " VRu2Rh,agm001230433,0.6638317059851456,247.4434203798076,233.8170652607685,7.32808982780526,"# generated using pymatgen data_VRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74910304 _cell_length_b 3.74910304 _cell_length_c 3.77318353 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRu2Rh _chemical_formula_sum 'V1 Ru2 Rh1' _cell_volume 53.03501361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 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 0.49999980 1 " Be2Pd,agm001631127,0.5076230058803571,472.34881429295245,279.96811634144353,3.705096625940609,"# generated using pymatgen data_Be2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37415624 _cell_length_b 4.37415624 _cell_length_c 4.37415624 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Pd _chemical_formula_sum 'Be4 Pd2' _cell_volume 59.17903461 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd4 1 -0.50000000 1.50000000 -0.50000000 1 Pd Pd5 1 -0.75000000 2.25000000 -0.75000000 1 " Ti5Tc3,agm003290664,0.8432943137685238,249.2254511085377,215.36490310364596,11.746901149289563,"# generated using pymatgen data_Ti5Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10512825 _cell_length_b 3.10512825 _cell_length_c 12.49868149 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Tc3 _chemical_formula_sum 'Ti5 Tc3' _cell_volume 120.51005520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23576981 1 Ti Ti1 1 0.50000000 0.50000000 0.61539851 1 Ti Ti2 1 0.50000000 0.50000000 0.38460154 1 Ti Ti3 1 0.00000000 0.00000000 0.76423027 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Tc Tc5 1 0.50000000 0.50000000 0.12564500 1 Tc Tc6 1 0.50000000 0.50000000 0.87435505 1 Tc Tc7 1 0.00000000 0.00000000 0.50000002 1 " Si3CaNi,agm002240828,0.3651713966127383,347.12272599172303,288.7463084662909,0.6996792074606556,"# generated using pymatgen data_CaSi3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59430756 _cell_length_b 5.59430756 _cell_length_c 5.59430756 _cell_angle_alpha 61.37468806 _cell_angle_beta 42.30776811 _cell_angle_gamma 42.30776811 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi3Ni _chemical_formula_sum 'Ca1 Si3 Ni1' _cell_volume 78.43160469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00619025 0.00619025 1 Si Si1 1 0.50000000 0.25801588 -0.24198412 1 Si Si2 1 -0.50000000 0.75801588 0.25801588 1 Si Si3 1 0.00000000 0.41686744 0.41686744 1 Ni Ni4 1 0.00000000 0.64995283 0.64995283 1 " C2CaFe2,agm003407418,0.3290495145889321,531.4342847118546,401.0128056648381,0.4489905442942454,"# generated using pymatgen data_Ca(FeC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39550336 _cell_length_b 5.39550336 _cell_length_c 5.39550336 _cell_angle_alpha 53.80887854 _cell_angle_beta 37.32204085 _cell_angle_gamma 37.32204085 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(FeC)2 _chemical_formula_sum 'Ca1 Fe2 C2' _cell_volume 57.36137594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000007 -0.24999993 1 Fe Fe2 1 -0.50000000 0.75000007 0.25000007 1 C C3 1 0.00000000 0.67064813 0.67064813 1 C C4 1 0.00000000 0.32935223 0.32935223 1 " Mn4TaOs,agm003202405,0.6213503997032074,300.52702347005254,258.11967252573845,6.74639837805212,"# generated using pymatgen data_TaMn4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66948308 _cell_length_b 4.66948308 _cell_length_c 4.66948308 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn4Os _chemical_formula_sum 'Ta1 Mn4 Os1' _cell_volume 71.99319060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37458320 1.62541680 -0.37458320 1 Mn Mn2 1 -0.37458320 1.62541680 -0.87625040 1 Mn Mn3 1 -0.37458320 1.12374960 -0.37458320 1 Mn Mn4 1 -0.87625040 1.62541680 -0.37458320 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " CuZnNb,agm001833757,0.370802456498648,247.20618661975388,221.99280142522255,0.5949280630066384,"# generated using pymatgen data_NbZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80911627 _cell_length_b 5.80911627 _cell_length_c 5.80911627 _cell_angle_alpha 39.61310695 _cell_angle_beta 27.72586368 _cell_angle_gamma 27.72586368 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnCu _chemical_formula_sum 'Nb1 Zn1 Cu1' _cell_volume 42.35263578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00247688 0.00247688 1 Zn Zn1 1 0.00000000 0.32029205 0.32029205 1 Cu Cu2 1 0.00000000 0.67723087 0.67723087 1 " LiAlRhPd,agm001379695,0.1233571356802235,321.9456467556785,238.65854840638977,1.0020340929174077e-30,"# generated using pymatgen data_LiAlPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16245895 _cell_length_b 4.16245895 _cell_length_c 4.16245895 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlPdRh _chemical_formula_sum 'Li1 Al1 Pd1 Rh1' _cell_volume 50.99585667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 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 " Sc2TiRu3,agm003435708,0.28387351597829,269.04468321021733,240.2654017871861,0.0657387800946724,"# generated using pymatgen data_Sc2TiRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11623462 _cell_length_b 3.11623462 _cell_length_c 9.43301982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TiRu3 _chemical_formula_sum 'Sc2 Ti1 Ru3' _cell_volume 91.60328391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83174552 1 Sc Sc1 1 0.50000000 0.50000000 0.16825458 1 Ti Ti2 1 0.50000000 0.50000000 0.50000003 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.65501922 1 Ru Ru5 1 0.00000000 0.00000000 0.34498085 1 " Mn4NbW,subst1748778,0.8813503266030774,268.26102745945406,234.10993773283872,13.895993420854756,"# generated using pymatgen data_Mn4NbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71548886 _cell_length_b 4.71548886 _cell_length_c 4.71548886 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4NbW _chemical_formula_sum 'Mn4 Nb1 W1' _cell_volume 74.14214920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.62463859 0.62463759 0.12608523 1 Mn Mn2 1 0.62463859 0.12608523 0.62463759 1 Mn Mn3 1 0.62463859 0.62463759 0.62463759 1 Mn Mn4 1 0.12608623 0.62463759 0.62463759 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " AlZnHf,agm001269113,0.2973622807418641,217.5292850513722,149.15507817844372,0.0667018151580071,"# generated using pymatgen data_HfAlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30651874 _cell_length_b 4.30651723 _cell_length_c 3.11468537 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlZn _chemical_formula_sum 'Hf1 Al1 Zn1' _cell_volume 50.02617453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.66666672 0.33333345 0.00000000 1 " CRh3Cd,agm002202669,0.2296880193165651,299.72972206642163,201.8634441599736,0.0026184702353598,"# generated using pymatgen data_CdRh3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05131985 _cell_length_b 4.05131985 _cell_length_c 4.05131985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRh3C _chemical_formula_sum 'Cd1 Rh3 C1' _cell_volume 66.49509277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 C C4 1 0.50000000 0.50000000 0.50000000 1 " NiCuRh2,agm003177896,0.255586411726383,257.78501741336896,238.7652807560068,0.0175257370343691,"# generated using pymatgen data_CuNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51341775 _cell_length_b 4.51341775 _cell_length_c 4.51341775 _cell_angle_alpha 69.68461445 _cell_angle_beta 47.65495863 _cell_angle_gamma 47.65495863 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNiRh2 _chemical_formula_sum 'Cu1 Ni1 Rh2' _cell_volume 49.26109801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999975 0.49999975 1 Ni Ni1 1 -0.50000000 0.74999990 0.24999990 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.24999990 -0.25000010 1 " ScY,agm003190877,0.5840466706221871,170.24114229661774,148.90868224457017,3.220399677659072,"# generated using pymatgen data_YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43917559 _cell_length_b 3.43917439 _cell_length_c 10.67887409 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc _chemical_formula_sum 'Y2 Sc2' _cell_volume 109.38671886 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.36402984 1 Y Y1 1 0.33333351 0.66666701 0.63597019 1 Sc Sc2 1 0.66666672 0.33333345 0.88521842 1 Sc Sc3 1 0.33333351 0.66666701 0.11478161 1 " Ir2Mo2RuV,subst746004,0.8542148127581093,220.30633529655387,193.10560797123983,10.794418223895615,"# generated using pymatgen data_VMo2Ir2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74630411 _cell_length_b 4.72642206 _cell_length_c 6.75385303 _cell_angle_alpha 75.51333828 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo2Ir2Ru _chemical_formula_sum 'V1 Mo2 Ir2 Ru1' _cell_volume 84.87903994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000200 0.00000100 1 Mo Mo1 1 0.00000000 0.23073498 0.33298363 1 Mo Mo2 1 0.00000000 0.76926302 0.66701537 1 Ir Ir3 1 0.50000000 0.73789726 0.32929918 1 Ir Ir4 1 0.50000000 0.26209974 0.67070182 1 Ru Ru5 1 0.50000000 0.50000200 0.99999900 1 " ZrTc2Hf,agm001234171,0.3957014877264491,228.3565785385088,210.66881814722973,0.8431132222869966,"# generated using pymatgen data_HfZrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58156600 _cell_length_b 4.58156600 _cell_length_c 3.23928628 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTc2 _chemical_formula_sum 'Hf1 Zr1 Tc2' _cell_volume 67.99503878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Zr Zr1 1 0.00000000 0.00000000 0.50000014 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " H2Y2Hg,agm002925372,0.2722145508220779,533.242311671263,185.3767294092777,0.0311743947792865,"# generated using pymatgen data_Y2HgH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58254812 _cell_length_b 6.58254812 _cell_length_c 6.58254812 _cell_angle_alpha 46.72823663 _cell_angle_beta 32.57048721 _cell_angle_gamma 32.57048721 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2HgH2 _chemical_formula_sum 'Y2 Hg1 H2' _cell_volume 82.35741942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64935388 0.64935388 1 Y Y1 1 0.00000000 0.35064582 0.35064582 1 Hg Hg2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999979 0.24999979 1 H H4 1 0.50000000 0.24999979 0.74999979 1 " HPd3Pt,agm002490125,0.3521638680126602,347.40193876702216,199.179110036382,0.3756427836732525,"# generated using pymatgen data_HPd3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93652226 _cell_length_b 3.93652226 _cell_length_c 3.93652226 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPd3Pt _chemical_formula_sum 'H1 Pd3 Pt1' _cell_volume 61.00116601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.50000000 0.50000000 0.50000000 1 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.00000000 0.50000000 1 Pd Pd3 1 0.00000000 0.50000000 0.50000000 1 Pt Pt4 1 0.00000000 0.00000000 0.00000000 1 " Co2Nb4Tc6,subst482624,0.6568992781866511,228.9127834957035,202.18960201883505,6.175529915566252,"# generated using pymatgen data_Nb2CoTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98736963 _cell_length_b 4.98736963 _cell_length_c 8.24090925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CoTc3 _chemical_formula_sum 'Nb4 Co2 Tc6' _cell_volume 177.52064866 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43423792 1 Nb Nb1 1 0.66666700 0.33333300 0.56576208 1 Nb Nb2 1 0.66666700 0.33333300 0.93423792 1 Nb Nb3 1 0.33333300 0.66666700 0.06576208 1 Co Co4 1 1.00000000 1.00000000 0.50000000 1 Co Co5 1 1.00000000 1.00000000 1.00000000 1 Tc Tc6 1 0.16937488 0.83062512 0.75000000 1 Tc Tc7 1 0.16937488 0.33874975 0.75000000 1 Tc Tc8 1 0.66125025 0.83062512 0.75000000 1 Tc Tc9 1 0.83062512 0.16937488 0.25000000 1 Tc Tc10 1 0.83062512 0.66125025 0.25000000 1 Tc Tc11 1 0.33874975 0.16937488 0.25000000 1 " LiMgAlPt,agm002218950,0.2882406099647143,316.5295661074908,215.87184030760864,0.0698535892318955,"# generated using pymatgen data_LiMgAlPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37325707 _cell_length_b 4.37325707 _cell_length_c 4.37325707 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAlPt _chemical_formula_sum 'Li1 Mg1 Al1 Pt1' _cell_volume 59.14254699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Al Al2 1 0.75000000 0.75000000 0.75000000 1 Pt Pt3 1 0.00000000 0.00000000 1.00000000 1 " NbPdV2,subst1766853,0.5606991162075423,238.759348920322,214.3371217137243,4.0525058398915474,"# generated using pymatgen data_NbV2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33599681 _cell_length_b 4.33599681 _cell_length_c 4.33599681 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV2Pd _chemical_formula_sum 'Nb1 V2 Pd1' _cell_volume 57.64370186 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.50000000 1 V V2 1 0.25000000 0.25000000 0.25000000 1 V V3 1 0.75000000 0.75000000 0.75000000 1 " Mo4Nb2Os6,subst108541,1.203348117479796,160.65884781415758,107.61087891532546,10.653515707790476,"# generated using pymatgen data_NbMo2Os3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80020236 _cell_length_b 4.76953613 _cell_length_c 13.47819147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2Os3 _chemical_formula_sum 'Nb2 Mo4 Os6' _cell_volume 180.01022817 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.97489827 0.75000000 1 Nb Nb1 1 1.00000000 0.02510173 0.25000000 1 Mo Mo2 1 1.00000000 0.34407362 0.91857709 1 Mo Mo3 1 1.00000000 0.65592638 0.41857709 1 Mo Mo4 1 0.00000100 0.65592538 0.08142291 1 Mo Mo5 1 0.00000000 0.34407362 0.58142291 1 Os Os6 1 0.50000000 0.47793043 0.75000000 1 Os Os7 1 0.50000000 0.52206957 0.25000000 1 Os Os8 1 0.50000000 0.83080599 0.92073312 1 Os Os9 1 0.50000000 0.83080599 0.57926688 1 Os Os10 1 0.50000000 0.16919401 0.07926688 1 Os Os11 1 0.50000000 0.16919401 0.42073312 1 " Al3Y,agm003263255,0.3154218002332433,317.9909760175309,257.4384593334087,0.200873495771988,"# generated using pymatgen data_YAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17163450 _cell_length_b 6.17163234 _cell_length_c 4.63596520 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl3 _chemical_formula_sum 'Y2 Al6' _cell_volume 152.92236033 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.25000007 1 Y Y1 1 0.66666672 0.33333345 0.75000007 1 Al Al2 1 0.85177177 0.70354355 0.25000007 1 Al Al3 1 0.29645686 0.14822852 0.25000007 1 Al Al4 1 0.85177166 0.14822852 0.25000007 1 Al Al5 1 0.14822846 0.29645692 0.75000007 1 Al Al6 1 0.70354343 0.85177206 0.75000007 1 Al Al7 1 0.14822863 0.85177206 0.75000007 1 " Ta4Zr2,subst243789,1.5673466283439506,120.02844416654771,93.92775812900656,12.707963191270808,"# generated using pymatgen data_ZrTa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50373733 _cell_length_b 5.50373733 _cell_length_c 5.50373733 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTa2 _chemical_formula_sum 'Zr2 Ta4' _cell_volume 117.88487828 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50000000 0.00000000 0.50000000 1 Ta Ta1 1 0.50000000 0.00000000 0.00000000 1 Ta Ta2 1 0.00000000 0.00000000 0.50000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 Zr Zr4 1 0.87500000 0.37500000 0.87500000 1 Zr Zr5 1 0.12500000 0.62500000 0.12500000 1 " NbMo2W,agm002713574,0.2445926494988091,280.031532029164,258.4176299294444,0.0098367477297183,"# generated using pymatgen data_NbMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47703161 _cell_length_b 4.47703161 _cell_length_c 4.47703161 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2W _chemical_formula_sum 'Nb1 Mo2 W1' _cell_volume 63.45348579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 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 " OTi3,agm002176954,0.4616522665580907,328.8150671609784,270.0047317783986,2.3902796921734897,"# generated using pymatgen data_Ti3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07477450 _cell_length_b 5.07477273 _cell_length_c 4.73960087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3O _chemical_formula_sum 'Ti6 O2' _cell_volume 105.70747475 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000016 0.66115713 0.49999989 1 Ti Ti1 1 0.00000007 0.33884334 0.00000000 1 Ti Ti2 1 0.33884320 0.00000000 0.00000000 1 Ti Ti3 1 0.33884327 0.33884334 0.49999989 1 Ti Ti4 1 0.66115680 0.00000000 0.49999989 1 Ti Ti5 1 0.66115696 0.66115713 0.00000000 1 O O6 1 0.33333351 0.66666701 0.24999995 1 O O7 1 0.66666672 0.33333345 0.74999984 1 " CrMnTa2,agm003633314,0.2143771930633227,317.5606583326412,278.27760426158585,0.0008745910362446,"# generated using pymatgen data_Ta2MnCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30466609 _cell_length_b 4.30466609 _cell_length_c 3.03788465 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnCr _chemical_formula_sum 'Ta2 Mn1 Cr1' _cell_volume 56.29245851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 0.50000000 0.50000000 0.50000014 1 Cr Cr3 1 0.00000000 0.00000000 0.50000014 1 " NbHfOs2,agm002166785,0.9384977057790505,179.123347060306,161.22146474207997,10.701184563878634,"# generated using pymatgen data_HfNbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50817613 _cell_length_b 4.50817613 _cell_length_c 4.50817613 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbOs2 _chemical_formula_sum 'Hf1 Nb1 Os2' _cell_volume 64.78696403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.75000000 0.75000000 0.75000000 1 Os Os3 1 0.25000000 0.25000000 0.25000000 1 " P2ScFe2,agm002177960,0.2234361239382393,400.719457801061,340.93736765763714,0.0025918990690267,"# generated using pymatgen data_Sc(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22728370 _cell_length_b 5.22728370 _cell_length_c 5.22728370 _cell_angle_alpha 60.25614086 _cell_angle_beta 41.57724372 _cell_angle_gamma 41.57724372 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(FeP)2 _chemical_formula_sum 'Sc1 Fe2 P2' _cell_volume 62.24738033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 -0.50000000 0.75000008 0.25000008 1 Fe Fe2 1 0.50000000 0.25000008 -0.24999992 1 P P3 1 0.00000000 0.62688566 0.62688566 1 P P4 1 0.00000000 0.37311463 0.37311463 1 " Mg2ScY,agm003192759,0.3561749851667981,208.95433753621143,161.80887206868073,0.3304353765984854,"# generated using pymatgen data_YMg2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65364053 _cell_length_b 3.65364053 _cell_length_c 7.38518399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg2Sc _chemical_formula_sum 'Y1 Mg2 Sc1' _cell_volume 98.58547949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.76858976 1 Mg Mg2 1 0.00000000 0.00000000 0.23141019 1 Sc Sc3 1 0.50000000 0.50000000 0.00000000 1 " AlCr2,agm003161245,0.4578360392972814,344.5453335839058,320.7255633789858,2.728681608776484,"# generated using pymatgen data_AlCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05849020 _cell_length_b 4.05848878 _cell_length_c 2.52266011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr2 _chemical_formula_sum 'Al1 Cr2' _cell_volume 35.98472369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.38554529 1 Cr Cr2 1 0.66666672 0.33333345 0.61445503 1 " AgNb2Ta,subst1278776,0.7394134536950133,179.57167474854623,137.72995484234522,5.687395659422637,"# generated using pymatgen data_TaNb2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34456984 _cell_length_b 3.34456984 _cell_length_c 6.24573029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Ag _chemical_formula_sum 'Ta1 Nb2 Ag1' _cell_volume 69.86565964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76230790 1 Nb Nb1 1 0.00000000 0.00000000 0.23769210 1 Ag Ag2 1 0.50000000 0.50000000 0.50000000 1 Ta Ta3 1 0.50000000 0.50000000 0.00000000 1 " NTi2VAu,agm001611404,0.383640362637169,293.99616145498453,190.23424823651817,0.6341255775961867,"# generated using pymatgen data_Ti2VAuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12233755 _cell_length_b 4.12233755 _cell_length_c 3.86001672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VAuN _chemical_formula_sum 'Ti2 V1 Au1 N1' _cell_volume 65.59583831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.00000000 0.00000000 0.50000011 1 Au Au3 1 0.50000000 0.50000000 0.50000011 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " VNb2Ru,agm001121598,0.3150444676953928,291.4842895473403,264.3413854687247,0.203913764297626,"# generated using pymatgen data_Nb2VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11987165 _cell_length_b 3.11987165 _cell_length_c 6.29937030 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VRu _chemical_formula_sum 'Nb2 V1 Ru1' _cell_volume 61.31554532 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75434334 1 Nb Nb1 1 0.00000000 0.00000000 0.24565670 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Mn4TiV,subst1308531,1.2084847322760082,267.5294833681148,243.8829629528224,23.75990293351872,"# generated using pymatgen data_TiMn4V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64494534 _cell_length_b 4.64494534 _cell_length_c 4.64494534 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn4V _chemical_formula_sum 'Ti1 Mn4 V1' _cell_volume 70.86418982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62493091 0.62492991 0.12520826 1 Mn Mn1 1 0.62493091 0.12520826 0.62492991 1 Mn Mn2 1 0.62493091 0.62492991 0.62492991 1 Mn Mn3 1 0.12520926 0.62492991 0.62492991 1 Ti Ti4 1 0.25000000 0.25000000 0.25000000 1 V V5 1 0.00000000 0.00000000 0.00000000 1 " LiAlCuAg,agm001340133,0.2586752337233061,286.1592637963908,200.0191810543298,0.0173762413454585,"# generated using pymatgen data_LiAlCuAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26863912 _cell_length_b 4.26863912 _cell_length_c 4.26863912 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlCuAg _chemical_formula_sum 'Li1 Al1 Cu1 Ag1' _cell_volume 54.99881379 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Ag Ag3 1 -0.25000000 0.75000000 -0.25000000 1 " PbZr7,subst221886,1.0009238366950988,160.7014493587963,139.63864208215003,10.354525956519268,"# generated using pymatgen data_Zr7Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31227126 _cell_length_b 6.31227126 _cell_length_c 6.31227126 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr7Pb _chemical_formula_sum 'Zr7 Pb1' _cell_volume 177.84512396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 0.00000000 0.50000000 0.50000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.00000000 1 Zr Zr5 1 0.50000000 0.50000000 0.00000000 1 Zr Zr6 1 0.00000000 0.50000000 0.00000000 1 Zr Zr7 1 0.50000000 0.50000000 0.50000000 1 " H2NaPd2,agm002925286,0.3616260584951848,839.1693576449547,367.6991889181236,0.8352645381840595,"# generated using pymatgen data_Na(HPd)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47961100 _cell_length_b 5.47961100 _cell_length_c 5.47961100 _cell_angle_alpha 58.64530454 _cell_angle_beta 40.52105308 _cell_angle_gamma 40.52105308 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na(HPd)2 _chemical_formula_sum 'Na1 H2 Pd2' _cell_volume 68.80851824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.00000000 0.73835003 0.73835003 1 H H2 1 0.00000000 0.26165005 0.26165005 1 Pd Pd3 1 -0.50000000 0.75000004 0.25000004 1 Pd Pd4 1 0.50000000 0.25000004 -0.24999996 1 " S2CaSc,agm003616045,0.2837964856211042,297.7514969064618,264.13568029651566,0.0720555311115936,"# generated using pymatgen data_CaScS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65889429 _cell_length_b 6.65889604 _cell_length_c 6.65889429 _cell_angle_alpha 32.76057059 _cell_angle_beta 32.76054298 _cell_angle_gamma 32.76057059 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScS2 _chemical_formula_sum 'Ca1 Sc1 S2' _cell_volume 76.91109118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000065 0.49999912 0.50000065 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.25627924 0.25627845 0.25627924 1 S S3 1 0.74372210 0.74371982 0.74372210 1 " LiGa2Pt,agm002694926,0.4154719008298458,208.99016584720275,142.41636423347964,0.7508181626281828,"# generated using pymatgen data_LiGa2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30021919 _cell_length_b 4.30021919 _cell_length_c 4.30021919 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGa2Pt _chemical_formula_sum 'Li1 Ga2 Pt1' _cell_volume 56.22853680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Ga Ga2 1 0.25000000 0.25000000 0.25000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " AlTiOs2,agm001116828,0.357945120517132,267.8108183838372,224.41828570724712,0.4742216990381894,"# generated using pymatgen data_TiAlOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03994843 _cell_length_b 3.03994843 _cell_length_c 6.02202841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlOs2 _chemical_formula_sum 'Ti1 Al1 Os2' _cell_volume 55.65128971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Al Al1 1 0.50000000 0.50000000 0.50000000 1 Os Os2 1 0.00000000 0.00000000 0.74665875 1 Os Os3 1 0.00000000 0.00000000 0.25334130 1 " HPScRu,agm005203030,0.612295673119454,434.3486251719712,254.45653288487995,6.401330459951459,"# generated using pymatgen data_ScPHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88023369 _cell_length_b 3.88023369 _cell_length_c 6.54058010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPHRu _chemical_formula_sum 'Sc2 P2 H2 Ru2' _cell_volume 98.47637014 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64681508 1 Sc Sc1 1 0.00000000 0.50000000 0.35318510 1 P P2 1 0.00000000 0.50000000 0.80793117 1 P P3 1 0.50000000 0.00000000 0.19206901 1 H H4 1 0.00000000 0.00000000 0.50000006 1 H H5 1 0.50000000 0.50000000 0.50000006 1 Ru Ru6 1 0.50000000 0.50000000 0.00000000 1 Ru Ru7 1 0.00000000 0.00000000 0.00000000 1 " NiZr2Os,agm002716108,0.564528299546932,171.61901765924154,148.1421872380161,2.8683560172929607,"# generated using pymatgen data_Zr2NiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55155575 _cell_length_b 4.55155575 _cell_length_c 4.55155575 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NiOs _chemical_formula_sum 'Zr2 Ni1 Os1' _cell_volume 66.67524227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " Be4MnW,agm003204393,0.2996343755693902,463.2694264811815,360.2045707097523,0.1736994447902943,"# generated using pymatgen data_MnBe4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27249285 _cell_length_b 4.27249285 _cell_length_c 4.27249285 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBe4W _chemical_formula_sum 'Mn1 Be4 W1' _cell_volume 55.14790717 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.75000000 2.25000000 -0.75000000 1 Be Be1 1 -0.37445940 1.62554080 -0.37445940 1 Be Be2 1 -0.37445940 1.62554080 -0.87662200 1 Be Be3 1 -0.37445940 1.12337820 -0.37445940 1 Be Be4 1 -0.87662200 1.62554080 -0.37445940 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " LiBeSiNi,agm001305860,0.3650893907257962,446.3298461993261,370.5883752165104,0.8966542754705719,"# generated using pymatgen data_LiBeSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83986937 _cell_length_b 3.83986937 _cell_length_c 3.83986937 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeSiNi _chemical_formula_sum 'Li1 Be1 Si1 Ni1' _cell_volume 40.03449492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.75000000 2.25000000 -0.75000000 1 Si Si2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.50000000 1.50000000 -0.50000000 1 " AlSc3Zn2,agm003438102,0.2810765430783628,240.9601454697023,192.58596500413975,0.0471800411601303,"# generated using pymatgen data_Sc3AlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32852729 _cell_length_b 3.32852729 _cell_length_c 9.88909118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3AlZn2 _chemical_formula_sum 'Sc3 Al1 Zn2' _cell_volume 109.56216975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67273150 1 Sc Sc2 1 0.00000000 0.00000000 0.32726846 1 Al Al3 1 0.50000000 0.50000000 0.49999997 1 Zn Zn4 1 0.50000000 0.50000000 0.83495446 1 Zn Zn5 1 0.50000000 0.50000000 0.16504550 1 " B2Lu,agm003161134,0.3226101585281403,662.1189785291803,487.4481071304053,0.4628898674633908,"# generated using pymatgen data_LuB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21201252 _cell_length_b 3.21201140 _cell_length_c 3.64391899 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuB2 _chemical_formula_sum 'Lu1 B2' _cell_volume 32.55769136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.66666672 0.33333345 0.49999991 1 B B2 1 0.33333351 0.66666701 0.49999991 1 " Li2SiNi,agm002156790,0.3126449069416923,370.42167498112826,297.45082932515,0.2144001014924915,"# generated using pymatgen data_Li2SiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98756947 _cell_length_b 3.98756947 _cell_length_c 3.98756947 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiNi _chemical_formula_sum 'Li2 Si1 Ni1' _cell_volume 44.83423743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " CScTi2In,agm001446474,0.2832605525981189,339.6598426502204,247.8021442821208,0.0662511786532317,"# generated using pymatgen data_ScTi2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23167773 _cell_length_b 4.23167773 _cell_length_c 4.42781600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTi2InC _chemical_formula_sum 'Sc1 Ti2 In1 C1' _cell_volume 79.28932799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 1 Ti Ti1 1 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000019 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " NbNiZr2,subst1339917,0.8131145893317544,174.22654425046372,150.94507476603712,7.647353091992612,"# generated using pymatgen data_Zr2NbNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27435682 _cell_length_b 3.27435682 _cell_length_c 6.61299320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbNi _chemical_formula_sum 'Zr2 Nb1 Ni1' _cell_volume 70.90062866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 Zr Zr2 1 0.00000000 0.00000000 0.76378795 1 Zr Zr3 1 0.00000000 0.00000000 0.23621205 1 " Ni2RuW,agm003183668,0.3460210518131191,256.0874095181307,235.3682001070893,0.3894263853277509,"# generated using pymatgen data_Ni2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49989986 _cell_length_b 4.49989986 _cell_length_c 4.49989986 _cell_angle_alpha 70.69522883 _cell_angle_beta 48.29492452 _cell_angle_gamma 48.29492452 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2RuW _chemical_formula_sum 'Ni2 Ru1 W1' _cell_volume 49.75152800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 -0.50000000 0.75000000 0.25000000 1 Ru Ru2 1 0.00000000 0.50000005 0.50000005 1 W W3 1 0.50000000 0.25000000 -0.25000000 1 " MgCaTl2,agm002696673,0.2882120504889736,151.46498651633996,110.44517245251222,0.0356942185808296,"# generated using pymatgen data_CaMgTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23276066 _cell_length_b 5.23276066 _cell_length_c 5.23276066 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgTl2 _chemical_formula_sum 'Ca1 Mg1 Tl2' _cell_volume 101.31590224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.50000000 0.50000000 0.50000000 1 Tl Tl2 1 0.75000000 0.75000000 0.75000000 1 Tl Tl3 1 0.25000000 0.25000000 0.25000000 1 " Al2Ni3Nb,agm003437827,0.3949609989189755,246.5964738077973,214.82900764950577,0.8510159671969092,"# generated using pymatgen data_NbAl2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81275043 _cell_length_b 2.81275043 _cell_length_c 9.41203675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAl2Ni3 _chemical_formula_sum 'Nb1 Al2 Ni3' _cell_volume 74.46394048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Al Al1 1 0.50000000 0.50000000 0.84410843 1 Al Al2 1 0.50000000 0.50000000 0.15589169 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.69355033 1 Ni Ni5 1 0.00000000 0.00000000 0.30644979 1 " Be2TiRh3,agm003435912,0.2091122283584493,342.94853509944613,264.65426645664786,0.0004635391390632,"# generated using pymatgen data_TiBe2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89980749 _cell_length_b 2.89980749 _cell_length_c 8.46165566 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe2Rh3 _chemical_formula_sum 'Ti1 Be2 Rh3' _cell_volume 71.15307657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Be Be1 1 0.50000000 0.50000000 0.85289355 1 Be Be2 1 0.50000000 0.50000000 0.14710655 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.68178749 1 Rh Rh5 1 0.00000000 0.00000000 0.31821261 1 " MnNbTi2,subst1305642,2.449597524677784,162.72930520329044,119.28967100264656,25.011753725645995,"# generated using pymatgen data_Ti2MnNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12065658 _cell_length_b 4.35353524 _cell_length_c 4.35353524 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnNb _chemical_formula_sum 'Ti2 Mn1 Nb1' _cell_volume 59.14664404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mn Mn1 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 " NiNbPt2,agm003624489,0.2762574240732702,215.95355169598008,192.2721679264732,0.0385432123193154,"# generated using pymatgen data_NbNiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76861022 _cell_length_b 4.76861022 _cell_length_c 4.76861022 _cell_angle_alpha 68.99749158 _cell_angle_beta 47.21849587 _cell_angle_gamma 47.21849587 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNiPt2 _chemical_formula_sum 'Nb1 Ni1 Pt2' _cell_volume 57.33688669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.25000000 1 Ni Ni1 1 0.00000000 0.50000000 0.50000000 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.25000000 0.75000000 1 " CAsZr2,agm002139855,0.5667355881653326,394.6152209995416,301.401880607993,5.925471001326442,"# generated using pymatgen data_Zr2AsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42181435 _cell_length_b 3.42181315 _cell_length_c 12.62850013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AsC _chemical_formula_sum 'Zr4 As2 C2' _cell_volume 128.05457189 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59885062 1 Zr Zr1 1 0.33333351 0.66666701 0.09885053 1 Zr Zr2 1 0.33333351 0.66666701 0.40114952 1 Zr Zr3 1 0.66666672 0.33333345 0.90114960 1 As As4 1 0.33333351 0.66666701 0.75000011 1 As As5 1 0.66666672 0.33333345 0.25000003 1 C C6 1 0.00000000 0.00000000 0.50000008 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " Ti2NiNb,agm001115641,0.7943161289978282,207.59442446553663,164.76461020642776,7.974528483059432,"# generated using pymatgen data_Ti2NbNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08829671 _cell_length_b 3.08829671 _cell_length_c 6.26223497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbNi _chemical_formula_sum 'Ti2 Nb1 Ni1' _cell_volume 59.72654553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76672611 1 Ti Ti1 1 0.00000000 0.00000000 0.23327409 1 Nb Nb2 1 0.50000000 0.50000000 0.50000010 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " Al6CaPd,agm002196527,0.2986984636609726,309.75205205443274,226.80719916416916,0.1060559991798105,"# generated using pymatgen data_CaAl6Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20555755 _cell_length_b 4.20555755 _cell_length_c 8.61863412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl6Pd _chemical_formula_sum 'Ca1 Al6 Pd1' _cell_volume 152.43531907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.50000000 0.00000000 0.66683631 1 Al Al2 1 0.00000000 0.50000000 0.66683631 1 Al Al3 1 0.50000000 0.50000000 0.14691633 1 Al Al4 1 0.50000000 0.50000000 0.85308377 1 Al Al5 1 0.00000000 0.50000000 0.33316373 1 Al Al6 1 0.50000000 0.00000000 0.33316373 1 Pd Pd7 1 0.00000000 0.00000000 0.50000005 1 " ScY2,agm003158372,0.5510003542004243,163.33652246490183,147.00771783436238,2.6184679184532405,"# generated using pymatgen data_Y2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43177346 _cell_length_b 3.43177226 _cell_length_c 8.32689631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Sc _chemical_formula_sum 'Y2 Sc1' _cell_volume 84.92798294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.32317673 1 Y Y1 1 0.33333351 0.66666701 0.67682314 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 " LiAl2Ag,agm003166069,0.3479363347347383,311.73086776676007,240.18873239383703,0.414519253690118,"# generated using pymatgen data_LiAl2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83715692 _cell_length_b 4.83715692 _cell_length_c 4.83715692 _cell_angle_alpha 70.95964291 _cell_angle_beta 48.46196916 _cell_angle_gamma 48.46196916 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Ag _chemical_formula_sum 'Li1 Al2 Ag1' _cell_volume 62.09757935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 0.50000015 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.25000020 0.75000020 1 Ag Ag3 1 0.50000000 0.75000020 0.25000020 1 " Be4TcRu,agm003204400,0.430512942954954,421.6649474558116,332.42560374589686,2.107577655481103,"# generated using pymatgen data_Be4TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31230424 _cell_length_b 4.31230424 _cell_length_c 4.31230424 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4TcRu _chemical_formula_sum 'Be4 Tc1 Ru1' _cell_volume 56.70393299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37399220 1.62600780 -0.37399220 1 Be Be1 1 -0.37399220 1.62600780 -0.87802340 1 Be Be2 1 -0.37399220 1.12197660 -0.37399220 1 Be Be3 1 -0.87802340 1.62600780 -0.37399220 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Ru Ru5 1 -0.75000000 2.25000000 -0.75000000 1 " LiMo2N6Sc3,subst56728,0.7801003556767789,431.51256297412664,289.2683668819461,13.518589212251632,"# generated using pymatgen data_LiSc3(MoN3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26472857 _cell_length_b 5.26472859 _cell_length_c 5.33688240 _cell_angle_alpha 98.64454527 _cell_angle_beta 98.64454546 _cell_angle_gamma 119.74202067 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc3(MoN3)2 _chemical_formula_sum 'Li1 Sc3 Mo2 N6' _cell_volume 122.54454240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83089231 0.16910768 0.50000000 1 Sc Sc2 1 0.16910769 0.83089232 0.50000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 0.35092824 0.64907175 1.00000000 1 Mo Mo5 1 0.64907176 0.35092825 -0.00000000 1 N N6 1 0.42067940 0.07931077 0.23530974 1 N N7 1 0.92068923 0.57932060 0.76469025 1 N N8 1 0.57932060 0.92068923 0.76469026 1 N N9 1 0.07931077 0.42067940 0.23530975 1 N N10 1 0.74878253 0.74878253 0.25026609 1 N N11 1 0.25121747 0.25121747 0.74973391 1 " TlZr7,subst221893,1.2073668427185131,148.35092323833732,127.49427654497912,12.480443812506012,"# generated using pymatgen data_Zr7Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30507567 _cell_length_b 6.30507567 _cell_length_c 6.30507567 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr7Tl _chemical_formula_sum 'Zr7 Tl1' _cell_volume 177.23762047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.50000000 0.00000000 0.50000000 1 Zr Zr2 1 0.00000000 0.50000000 0.50000000 1 Zr Zr3 1 0.00000000 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.00000000 1 Zr Zr5 1 0.50000000 0.00000000 0.00000000 1 Zr Zr6 1 0.50000000 0.50000000 0.00000000 1 Zr Zr7 1 0.50000000 0.50000000 0.50000000 1 " VMnGeRu,agm001284830,0.278088701437763,280.95669938152554,257.06798566795743,0.0556653584114653,"# generated using pymatgen data_MnVGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12035493 _cell_length_b 4.12035493 _cell_length_c 4.12035493 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVGeRu _chemical_formula_sum 'Mn1 V1 Ge1 Ru1' _cell_volume 49.46396031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " H3LaPt,agm002486449,1.138730008471169,504.5240354400109,146.43806907073716,13.40324164754917,"# generated using pymatgen data_LaH3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80509899 _cell_length_b 3.80509899 _cell_length_c 3.80509899 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaH3Pt _chemical_formula_sum 'La1 H3 Pt1' _cell_volume 55.09318471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000000 1 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 " CMgScY2,agm001615761,0.3318387772945642,269.77167205369386,178.21722173282274,0.2137850853152409,"# generated using pymatgen data_Y2MgScC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98672788 _cell_length_b 4.98672788 _cell_length_c 4.48082932 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgScC _chemical_formula_sum 'Y2 Mg1 Sc1 C1' _cell_volume 111.42682145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Mg Mg2 1 0.50000000 0.50000000 0.50000011 1 Sc Sc3 1 0.00000000 0.00000000 0.50000011 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " NbHfTa2,agm001146452,1.352523259147952,147.15452782772152,120.90208047831854,13.739623676902758,"# generated using pymatgen data_HfTa2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30487571 _cell_length_b 3.30487571 _cell_length_c 6.79135765 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa2Nb _chemical_formula_sum 'Hf1 Ta2 Nb1' _cell_volume 74.17659003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Ta Ta1 1 0.00000000 0.00000000 0.77194614 1 Ta Ta2 1 0.00000000 0.00000000 0.22805371 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 " H2Ti2Mn,agm002925362,0.3446622398979804,506.4943563705088,287.0019775484788,0.4621980151959929,"# generated using pymatgen data_Ti2MnH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63039937 _cell_length_b 5.63039937 _cell_length_c 5.63039937 _cell_angle_alpha 44.05358850 _cell_angle_beta 30.75689373 _cell_angle_gamma 30.75689373 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnH2 _chemical_formula_sum 'Ti2 Mn1 H2' _cell_volume 46.54648286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63694903 0.63694903 1 Ti Ti1 1 0.00000000 0.36305109 0.36305109 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 -0.50000000 0.75000003 0.25000003 1 H H4 1 0.50000000 0.25000003 -0.24999997 1 " BeSiY,agm002138793,0.2682685175142568,432.3643310036513,351.0243108890635,0.0492244162063383,"# generated using pymatgen data_YBeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84751519 _cell_length_b 3.84751384 _cell_length_c 7.95836586 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBeSi _chemical_formula_sum 'Y2 Be2 Si2' _cell_volume 102.02697614 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.00000000 0.00000000 0.50000005 1 Be Be2 1 0.66666672 0.33333345 0.75000007 1 Be Be3 1 0.33333351 0.66666701 0.25000002 1 Si Si4 1 0.66666672 0.33333345 0.25000002 1 Si Si5 1 0.33333351 0.66666701 0.75000007 1 " ScCr4Zr,agm003199688,0.4479587135451285,274.9831712883104,231.5920884002469,1.782643446082235,"# generated using pymatgen data_ZrScCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96378878 _cell_length_b 4.96378878 _cell_length_c 4.96378878 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScCr4 _chemical_formula_sum 'Zr1 Sc1 Cr4' _cell_volume 86.48183188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 -0.37525390 1.62474610 -0.37525390 1 Cr Cr3 1 -0.37525390 1.62474610 -0.87423830 1 Cr Cr4 1 -0.37525390 1.12576170 -0.37525390 1 Cr Cr5 1 -0.87423830 1.62474610 -0.37525390 1 " Nb3Pt,agm003263592,1.5594554112636867,167.40537138335688,129.79341381126255,17.481954102366817,"# generated using pymatgen data_Nb3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13272999 _cell_length_b 5.13272999 _cell_length_c 5.13272999 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Pt _chemical_formula_sum 'Nb6 Pt2' _cell_volume 135.22134636 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Pt Pt7 1 0.50000000 0.50000000 0.50000000 1 " ZnZrMoHf,agm005210965,0.6684677177586317,185.71601744943064,154.72534541365326,4.960857086768223,"# generated using pymatgen data_HfZrZnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37238761 _cell_length_b 3.37238761 _cell_length_c 6.30568024 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrZnMo _chemical_formula_sum 'Hf1 Zr1 Zn1 Mo1' _cell_volume 71.71448993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59861616 1 Zr Zr1 1 0.50000000 0.50000000 0.11643521 1 Zn Zn2 1 0.00000000 0.00000000 0.85321808 1 Mo Mo3 1 0.00000000 0.00000000 0.35969033 1 " HRu2Ir,agm005106611,0.5404859420127887,347.137597995697,243.62505945351583,4.071614538469861,"# generated using pymatgen data_HIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.81643864 _cell_length_b 6.81643865 _cell_length_c 6.81643864 _cell_angle_alpha 23.12070776 _cell_angle_beta 23.12070687 _cell_angle_gamma 23.12070776 _symmetry_Int_Tables_number 1 _chemical_formula_structural HIrRu2 _chemical_formula_sum 'H1 Ir1 Ru2' _cell_volume 42.86555026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33388477 0.33388477 0.33388477 1 Ir Ir1 1 0.49957637 0.49957637 0.49957637 1 Ru Ru2 1 0.94236144 0.94236144 0.94236144 1 Ru Ru3 1 0.72417814 0.72417814 0.72417814 1 " BaPb2,agm003203485,1.4136713716026688,55.605693070649295,40.539326452510124,4.90907737520526,"# generated using pymatgen data_BaPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63075434 _cell_length_b 6.63075434 _cell_length_c 6.63075434 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPb2 _chemical_formula_sum 'Ba2 Pb4' _cell_volume 206.14547977 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.00000000 0.00000000 1.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.75000000 1 Pb Pb2 1 0.37500000 0.37500000 0.37500000 1 Pb Pb3 1 0.37500000 0.37500000 0.87500000 1 Pb Pb4 1 0.87500000 0.37500000 0.37500000 1 Pb Pb5 1 0.37500000 0.87500000 0.37500000 1 " Ru5Os,agm003204049,0.5017405879274923,279.5553447912338,264.2380549264107,3.3217455846704445,"# generated using pymatgen data_OsRu5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66727895 _cell_length_b 4.66727732 _cell_length_c 4.27091962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRu5 _chemical_formula_sum 'Os1 Ru5' _cell_volume 80.57110925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ru Ru1 1 0.33282882 0.33282884 0.00000000 1 Ru Ru2 1 0.00000021 0.66717162 0.00000000 1 Ru Ru3 1 0.66717130 0.00000000 0.00000000 1 Ru Ru4 1 0.66666672 0.33333345 0.50000000 1 Ru Ru5 1 0.33333351 0.66666701 0.50000000 1 " CrW2Re,agm003177108,0.5960834064804106,255.92128680167087,227.9557363423595,5.253485628669797,"# generated using pymatgen data_CrReW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05471142 _cell_length_b 3.05471142 _cell_length_c 6.13680222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrReW2 _chemical_formula_sum 'Cr1 Re1 W2' _cell_volume 57.26410844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.50000010 1 W W2 1 0.00000000 0.00000000 0.76224828 1 W W3 1 0.00000000 0.00000000 0.23775187 1 " ScY2La,agm003182002,0.9008411049421234,121.86469435739636,98.7600086811282,6.12750259188421,"# generated using pymatgen data_LaY2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95615451 _cell_length_b 5.95615451 _cell_length_c 5.95615451 _cell_angle_alpha 72.76202747 _cell_angle_beta 49.59618954 _cell_angle_gamma 49.59618954 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2Sc _chemical_formula_sum 'La1 Y2 Sc1' _cell_volume 119.70290807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 0.49999990 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 0.50000000 0.24999979 0.74999979 1 Sc Sc3 1 0.50000000 0.74999979 0.24999979 1 " Nb2TiZn,subst1308938,0.7720424946403881,206.80852350828135,168.58021673216743,7.664184322694496,"# generated using pymatgen data_TiNb2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30189582 _cell_length_b 3.88023311 _cell_length_c 3.88023311 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Zn _chemical_formula_sum 'Ti1 Nb2 Zn1' _cell_volume 64.77024262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.50000000 0.00000000 0.00000000 1 " MgZr2Nb,agm001149779,0.9264126247184166,171.42880478095393,139.23933410193044,9.086561696033458,"# generated using pymatgen data_MgZr2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47642702 _cell_length_b 3.47642702 _cell_length_c 6.83275740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2Nb _chemical_formula_sum 'Mg1 Zr2 Nb1' _cell_volume 82.57759606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.77191326 1 Zr Zr2 1 0.00000000 0.00000000 0.22808669 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 " HAuHfNb2,subst904801,0.816289216352141,234.28114950704884,150.82894890609637,7.768354990775242,"# generated using pymatgen data_HfNb2HAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04605041 _cell_length_b 4.04605041 _cell_length_c 4.52921007 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2HAu _chemical_formula_sum 'Hf1 Nb2 H1 Au1' _cell_volume 74.14554178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.50000000 1 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ZnRh5,agm003198657,0.3618567160529991,256.1551407556658,242.5922889345836,0.5518735519943953,"# generated using pymatgen data_ZnRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68892508 _cell_length_b 2.68892508 _cell_length_c 11.15743112 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRh5 _chemical_formula_sum 'Zn1 Rh5' _cell_volume 80.67177613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.83585999 1 Rh Rh2 1 0.00000000 0.00000000 0.16413999 1 Rh Rh3 1 0.50000000 0.50000000 0.66957301 1 Rh Rh4 1 0.50000000 0.50000000 0.33042696 1 Rh Rh5 1 0.00000000 0.00000000 0.50000000 1 " V2MoTc,agm001100114,0.290998436835405,328.0689767994955,305.9302890649069,0.1093755827579712,"# generated using pymatgen data_V2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26007478 _cell_length_b 4.26007478 _cell_length_c 4.26007478 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcMo _chemical_formula_sum 'V2 Tc1 Mo1' _cell_volume 54.66843856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " ZrTaRe2,agm002247375,0.2752076714742898,225.352171322987,209.4705375126931,0.0401288684393276,"# generated using pymatgen data_ZrTaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54376111 _cell_length_b 4.54376111 _cell_length_c 4.54376111 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaRe2 _chemical_formula_sum 'Zr1 Ta1 Re2' _cell_volume 66.33327993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 0.75000000 0.75000000 0.75000000 1 Re Re3 1 0.25000000 0.25000000 0.25000000 1 " Nb2TaW3,agm003414962,0.3129472293724525,234.0308189799052,202.0945788521332,0.1468814672522491,"# generated using pymatgen data_TaNb2W3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20529461 _cell_length_b 3.20529461 _cell_length_c 9.63216995 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2W3 _chemical_formula_sum 'Ta1 Nb2 W3' _cell_volume 98.96008150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Nb Nb1 1 0.50000000 0.50000000 0.83323175 1 Nb Nb2 1 0.50000000 0.50000000 0.16676835 1 W W3 1 0.00000000 0.00000000 0.00000000 1 W W4 1 0.00000000 0.00000000 0.66696295 1 W W5 1 0.00000000 0.00000000 0.33303715 1 " SiRu2Re,agm003184274,0.5439668280221901,232.8846508187885,205.6169663107635,3.5032582161180503,"# generated using pymatgen data_ReSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80664849 _cell_length_b 2.80664849 _cell_length_c 6.63902877 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSiRu2 _chemical_formula_sum 'Re1 Si1 Ru2' _cell_volume 52.29746032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Si Si1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.77770202 1 Ru Ru3 1 0.00000000 0.00000000 0.22229803 1 " N2La3,agm002293021,0.5287065336775189,278.9949986860833,192.20503019194348,2.96619178787236,"# generated using pymatgen data_La3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65376965 _cell_length_b 3.65376838 _cell_length_c 9.68319110 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3N2 _chemical_formula_sum 'La3 N2' _cell_volume 111.95184647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.70177531 1 La La2 1 0.33333351 0.66666701 0.29822466 1 N N3 1 0.66666672 0.33333345 0.17080476 1 N N4 1 0.33333351 0.66666701 0.82919521 1 " Nb2TiV,subst1308935,2.178996157003067,174.3886415385766,138.18933890876204,25.738887326040768,"# generated using pymatgen data_TiNb2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17414941 _cell_length_b 4.49422598 _cell_length_c 4.49422598 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2V _chemical_formula_sum 'Ti1 Nb2 V1' _cell_volume 64.11168308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 V V3 1 0.50000000 0.50000000 0.50000000 1 " Si3NiSr,agm002186833,0.3740087406440321,342.48152126934826,289.73453361899954,0.8215814462014458,"# generated using pymatgen data_SrSi3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65367544 _cell_length_b 5.65367544 _cell_length_c 5.65367544 _cell_angle_alpha 62.56237598 _cell_angle_beta 43.08078845 _cell_angle_gamma 43.08078845 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSi3Ni _chemical_formula_sum 'Sr1 Si3 Ni1' _cell_volume 83.27876212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00719613 0.00719613 1 Si Si1 1 0.00000000 0.41249541 0.41249541 1 Si Si2 1 0.50000000 0.25770428 -0.24229572 1 Si Si3 1 -0.50000000 0.75770428 0.25770428 1 Ni Ni4 1 0.00000000 0.65282498 0.65282498 1 " NiMoRh2,agm003183190,0.3804378885291792,254.209899004581,240.8429633970904,0.7599160416989295,"# generated using pymatgen data_NiMoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54925797 _cell_length_b 4.54925797 _cell_length_c 4.54925797 _cell_angle_alpha 72.02150485 _cell_angle_beta 49.13113303 _cell_angle_gamma 49.13113303 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMoRh2 _chemical_formula_sum 'Ni1 Mo1 Rh2' _cell_volume 52.65162637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.25000000 -0.25000000 1 Rh Rh3 1 -0.50000000 0.75000000 0.25000000 1 " Al2CuPd,agm002195145,0.2860517860425693,254.6546875535057,179.53137722197383,0.0534882779137508,"# generated using pymatgen data_Al2CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24300559 _cell_length_b 4.24300559 _cell_length_c 4.24300559 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CuPd _chemical_formula_sum 'Al2 Cu1 Pd1' _cell_volume 54.01393461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 -0.50000000 1.50000000 -0.50000000 1 " AlZn,agm003190362,0.3876741506975118,284.0212370098131,225.60469312124704,0.8007125081817147,"# generated using pymatgen data_AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79770540 _cell_length_b 2.79770540 _cell_length_c 7.71496639 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn _chemical_formula_sum 'Al2 Zn2' _cell_volume 60.38624142 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.13274124 1 Al Al1 1 0.00000000 0.50000000 0.86725894 1 Zn Zn2 1 0.50000000 0.00000000 0.61730991 1 Zn Zn3 1 0.00000000 0.50000000 0.38269027 1 " MoWRe,agm003160457,0.9627114265039248,202.12925114599395,184.5166210492476,12.782186514947576,"# generated using pymatgen data_ReMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40512350 _cell_length_b 4.40512196 _cell_length_c 2.72045890 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoW _chemical_formula_sum 'Re1 Mo1 W1' _cell_volume 45.71816347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34172422 1 Mo Mo1 1 0.66666672 0.33333345 0.99391062 1 W W2 1 0.33333351 0.66666701 0.66436581 1 " V3Cr2Ga,agm003430164,0.3876259497566688,322.5930226452505,275.94073121076434,0.977970974385994,"# generated using pymatgen data_V3Cr2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95366768 _cell_length_b 2.95366768 _cell_length_c 8.60010261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Cr2Ga _chemical_formula_sum 'V3 Cr2 Ga1' _cell_volume 75.02860883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68265301 1 V V2 1 0.00000000 0.00000000 0.31734703 1 Cr Cr3 1 0.50000000 0.50000000 0.83055543 1 Cr Cr4 1 0.50000000 0.50000000 0.16944460 1 Ga Ga5 1 0.50000000 0.50000000 0.50000000 1 " Hf,agm004466832,0.9839008112908442,125.32024106519108,112.2752363147203,8.077166579415325,"# generated using pymatgen data_Hf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16160098 _cell_length_b 3.16159988 _cell_length_c 10.05617380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf _chemical_formula_sum Hf4 _cell_volume 87.05171175 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Hf Hf1 1 0.33333351 0.66666701 0.75000000 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 0.50000000 1 " AlTiNi,agm002135640,1.0103849478314473,191.56833838719464,145.64289037032114,11.04845581753462,"# generated using pymatgen data_TiAlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24813514 _cell_length_b 4.24813366 _cell_length_c 5.16841716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlNi _chemical_formula_sum 'Ti2 Al2 Ni2' _cell_volume 80.77642664 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999984 1 Al Al2 1 0.66666672 0.33333345 0.74999975 1 Al Al3 1 0.33333351 0.66666701 0.24999992 1 Ni Ni4 1 0.33333351 0.66666701 0.74999975 1 Ni Ni5 1 0.66666672 0.33333345 0.24999992 1 " LiRh2Pb,agm002219181,0.1131000269371615,214.93510230018796,149.54172639489715,3.264229073887124e-81,"# generated using pymatgen data_LiRh2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40769779 _cell_length_b 4.40769779 _cell_length_c 4.40769779 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRh2Pb _chemical_formula_sum 'Li1 Rh2 Pb1' _cell_volume 60.55087612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Rh Rh1 1 0.75000000 0.75000000 0.75000000 1 Rh Rh2 1 0.25000000 0.25000000 0.25000000 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 " HVCoRu2,agm001620094,0.442718187575185,373.1386802358452,258.5270362872941,1.884214343080003,"# generated using pymatgen data_VCoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79938176 _cell_length_b 3.79938176 _cell_length_c 3.57051080 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCoHRu2 _chemical_formula_sum 'V1 Co1 H1 Ru2' _cell_volume 51.54140078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Co Co1 1 0.00000000 0.00000000 0.49999989 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " NbOs3,subst36105,0.8308321270051513,193.82970179599607,178.76838895728542,9.433091030446654,"# generated using pymatgen data_NbOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89148995 _cell_length_b 3.89148995 _cell_length_c 3.89148995 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOs3 _chemical_formula_sum 'Nb1 Os3' _cell_volume 58.93153298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 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 " TiTc2Re,agm001229191,0.6600158627234033,236.4343836759752,200.918463744938,6.223017740344539,"# generated using pymatgen data_TiReTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34689707 _cell_length_b 4.34689707 _cell_length_c 3.04684448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReTc2 _chemical_formula_sum 'Ti1 Re1 Tc2' _cell_volume 57.57169311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.49999986 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " Ti2GaPd,agm001228171,0.504957742944965,238.61282137502357,199.4905102605165,2.5782191744919865,"# generated using pymatgen data_Ti2GaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87480750 _cell_length_b 3.87480750 _cell_length_c 3.99658495 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaPd _chemical_formula_sum 'Ti2 Ga1 Pd1' _cell_volume 60.00525873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga2 1 0.00000000 0.00000000 0.49999981 1 Pd Pd3 1 0.50000000 0.50000000 0.49999981 1 " Ti6ZnPd,agm003762375,0.684313471215585,240.38782767234343,210.6151187577373,7.16744873077926,"# generated using pymatgen data_Ti6ZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99125129 _cell_length_b 4.99125129 _cell_length_c 4.99125129 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6ZnPd _chemical_formula_sum 'Ti6 Zn1 Pd1' _cell_volume 124.34499407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24920520 1 Ti Ti1 1 0.75079480 0.00000000 0.50000000 1 Ti Ti2 1 0.50000000 0.24920520 0.00000000 1 Ti Ti3 1 0.24920520 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.75079480 1 Ti Ti5 1 0.50000000 0.75079480 0.00000000 1 Zn Zn6 1 0.50000000 0.50000000 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 " Li2PdAg,agm002694010,0.4610323127499753,190.56501211069872,19.508206913269397,0.1714355684257488,"# generated using pymatgen data_Li2AgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25198640 _cell_length_b 4.25198640 _cell_length_c 4.25198640 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AgPd _chemical_formula_sum 'Li2 Ag1 Pd1' _cell_volume 54.35764119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 " Si2CuZr,agm002186113,0.3224424658843988,345.93085646403847,303.1722944335069,0.2863382352864498,"# generated using pymatgen data_ZrCuSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67669414 _cell_length_b 3.67669414 _cell_length_c 8.95565114 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuSi2 _chemical_formula_sum 'Zr2 Cu2 Si4' _cell_volume 121.06320669 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26404656 1 Zr Zr1 1 0.50000000 0.00000000 0.73595328 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.50000000 0.50000000 0.49999992 1 Si Si5 1 0.00000000 0.00000000 0.49999992 1 Si Si6 1 0.50000000 0.00000000 0.16940207 1 Si Si7 1 0.00000000 0.50000000 0.83059777 1 " TiMnFeTa,agm001294122,0.1201160397584677,334.45475974517234,298.0707670311968,2.8979568494669787e-38,"# generated using pymatgen data_TaTiMnFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20437999 _cell_length_b 4.20437999 _cell_length_c 4.20437999 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiMnFe _chemical_formula_sum 'Ta1 Ti1 Mn1 Fe1' _cell_volume 52.55219788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 -0.50000000 1.50000000 -0.50000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 " ZrRuHfOs,agm001314522,0.107104576918905,251.936937613585,233.9735168852492,0.0,"# generated using pymatgen data_HfZrOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56653923 _cell_length_b 4.56653923 _cell_length_c 4.56653923 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrOsRu _chemical_formula_sum 'Hf1 Zr1 Os1 Ru1' _cell_volume 67.33588646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " NMo2,agm003157821,0.5975129200984408,365.7932223280603,285.76609961324505,6.654134032334397,"# generated using pymatgen data_Mo2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20844548 _cell_length_b 5.20844573 _cell_length_c 5.20844548 _cell_angle_alpha 32.01218481 _cell_angle_beta 32.01222122 _cell_angle_gamma 32.01218481 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2N _chemical_formula_sum 'Mo2 N1' _cell_volume 35.27787369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75681101 0.75680863 0.75681101 1 Mo Mo1 1 0.24318962 0.24318885 0.24318962 1 N N2 1 0.00000000 0.00000000 0.00000000 1 " SiMoOs,agm003159842,0.4573962475972644,307.8893413258383,270.0371099377317,2.289659717051552,"# generated using pymatgen data_SiMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28432856 _cell_length_b 5.28432856 _cell_length_c 5.28432856 _cell_angle_alpha 45.45441580 _cell_angle_beta 31.70794345 _cell_angle_gamma 31.70794345 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMoOs _chemical_formula_sum 'Si1 Mo1 Os1' _cell_volume 40.62991756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.67463669 0.67463669 1 Mo Mo1 1 0.00000000 0.00556005 0.00556005 1 Os Os2 1 0.00000000 0.31980332 0.31980332 1 " CaGa2Rh2,agm002915137,0.2147107968613289,204.46863016149527,153.71952219664945,0.0005006085084739,"# generated using pymatgen data_Ca(GaRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77911183 _cell_length_b 5.77911183 _cell_length_c 5.77911183 _cell_angle_alpha 62.64281830 _cell_angle_beta 43.13304452 _cell_angle_gamma 43.13304452 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(GaRh)2 _chemical_formula_sum 'Ca1 Ga2 Rh2' _cell_volume 89.11326578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.63007694 0.63007694 1 Ga Ga2 1 0.00000000 0.36992288 0.36992288 1 Rh Rh3 1 -0.50000000 0.74999996 0.24999996 1 Rh Rh4 1 0.50000000 0.24999996 -0.25000004 1 " B4VNb,agm003195412,0.4650736404657867,568.7103117795109,435.6100117273152,3.989714349775914,"# generated using pymatgen data_NbVB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04508780 _cell_length_b 3.04508674 _cell_length_c 6.27655629 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVB4 _chemical_formula_sum 'Nb1 V1 B4' _cell_volume 50.40243252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.49999995 1 B B2 1 0.66666672 0.33333345 0.73491872 1 B B3 1 0.66666672 0.33333345 0.26508119 1 B B4 1 0.33333351 0.66666701 0.73491872 1 B B5 1 0.33333351 0.66666701 0.26508119 1 " RuPt2,agm003161444,0.3984033989885789,220.76850961580712,199.8569828550047,0.8322370939910307,"# generated using pymatgen data_RuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17963937 _cell_length_b 6.17963937 _cell_length_c 6.17963937 _cell_angle_alpha 36.19149155 _cell_angle_beta 25.37478085 _cell_angle_gamma 25.37478085 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPt2 _chemical_formula_sum 'Ru1 Pt2' _cell_volume 43.28211824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pt Pt1 1 0.00000000 0.33924998 0.33924998 1 Pt Pt2 1 0.00000000 0.66075016 0.66075016 1 " CrTiV2,subst1309770,1.4508042238444878,233.19898274300184,192.50660803529004,23.75068034808036,"# generated using pymatgen data_TiV2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20426805 _cell_length_b 4.20426805 _cell_length_c 4.20426805 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Cr _chemical_formula_sum 'Ti1 V2 Cr1' _cell_volume 52.54800045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.25000000 0.25000000 0.25000000 1 V V3 1 0.75000000 0.75000000 0.75000000 1 " H2MgY2,agm002925853,0.2640068066015187,545.0529411465436,243.019963642849,0.0277633096613001,"# generated using pymatgen data_Y2MgH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66557265 _cell_length_b 6.66557265 _cell_length_c 6.66557265 _cell_angle_alpha 47.42662072 _cell_angle_beta 33.04243666 _cell_angle_gamma 33.04243666 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgH2 _chemical_formula_sum 'Y2 Mg1 H2' _cell_volume 87.70661581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65610762 0.65610762 1 Y Y1 1 0.00000000 0.34389226 0.34389226 1 Mg Mg2 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 -0.25000003 1 " V3Re2Os,agm003439655,0.4012445934029298,304.5535613175577,270.7937189617819,1.1747508448966957,"# generated using pymatgen data_V3Re2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99764548 _cell_length_b 2.99764548 _cell_length_c 9.01091631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Re2Os _chemical_formula_sum 'V3 Re2 Os1' _cell_volume 80.97099838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66994140 1 V V2 1 0.00000000 0.00000000 0.33005850 1 Re Re3 1 0.50000000 0.50000000 0.83261789 1 Re Re4 1 0.50000000 0.50000000 0.16738201 1 Os Os5 1 0.50000000 0.50000000 0.49999997 1 " CSe2Nb2,agm002140527,0.3051885359562748,356.11566012352426,262.5444835653734,0.1513179087399204,"# generated using pymatgen data_Nb2CSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28694825 _cell_length_b 3.28694710 _cell_length_c 9.06898604 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CSe2 _chemical_formula_sum 'Nb2 C1 Se2' _cell_volume 84.85450304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12813997 1 Nb Nb1 1 0.33333351 0.66666701 0.87186014 1 C C2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 0.66666672 0.33333345 0.67348394 1 Se Se4 1 0.33333351 0.66666701 0.32651617 1 " ScYRh2,agm001123526,0.1298231627511465,228.70094138413108,188.89394272989185,5.781290810123183e-22,"# generated using pymatgen data_YScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22443231 _cell_length_b 3.22443231 _cell_length_c 6.82249894 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScRh2 _chemical_formula_sum 'Y1 Sc1 Rh2' _cell_volume 70.93327386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76989800 1 Rh Rh3 1 0.00000000 0.00000000 0.23010214 1 " ScGaZr2,agm001223629,0.5956620641952486,203.05950776269069,182.56315543655165,4.197080355072966,"# generated using pymatgen data_Zr2ScGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28724028 _cell_length_b 4.28724028 _cell_length_c 4.29763684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScGa _chemical_formula_sum 'Zr2 Sc1 Ga1' _cell_volume 78.99240974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc2 1 0.50000000 0.50000000 0.49999990 1 Ga Ga3 1 0.00000000 0.00000000 0.49999990 1 " In2LaBi,agm001209135,0.5022868361541715,116.42586451095865,101.58479498499,1.2846958146526817,"# generated using pymatgen data_LaIn2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73895653 _cell_length_b 4.73895653 _cell_length_c 4.88382643 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIn2Bi _chemical_formula_sum 'La1 In2 Bi1' _cell_volume 109.67955271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000010 1 In In1 1 0.00000000 0.50000000 0.00000000 1 In In2 1 0.50000000 0.00000000 0.00000000 1 Bi Bi3 1 0.00000000 0.00000000 0.50000010 1 " HV2CoRh,agm001618513,0.5309194186150654,356.222196904048,250.3276408860971,3.92218678264718,"# generated using pymatgen data_V2CoHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75353490 _cell_length_b 3.75353490 _cell_length_c 3.59579635 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CoHRh _chemical_formula_sum 'V2 Co1 H1 Rh1' _cell_volume 50.66126207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.50000000 1 " BeTi2Mo,agm001199006,0.6065753406628737,312.5491153247915,251.62945459690383,6.131704752448276,"# generated using pymatgen data_Ti2BeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14286592 _cell_length_b 4.14286592 _cell_length_c 3.27408622 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2BeMo _chemical_formula_sum 'Ti2 Be1 Mo1' _cell_volume 56.19424863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be2 1 0.00000000 0.00000000 0.50000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " HPdAu,agm002083199,0.3434664559358855,623.8329086103088,171.6706941238838,0.2691798882066008,"# generated using pymatgen data_HPdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87268981 _cell_length_b 2.87268880 _cell_length_c 4.92879168 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPdAu _chemical_formula_sum 'H1 Pd1 Au1' _cell_volume 35.22478559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67706973 1 Pd Pd1 1 0.33333351 0.66666701 0.53375923 1 Au Au2 1 0.00000000 0.00000000 0.06249119 1 " FeAs2Zr,agm002372303,0.4423430833450563,235.6481866562087,197.8103810954522,1.4333147336902148,"# generated using pymatgen data_ZrFeAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80925991 _cell_length_b 3.80925991 _cell_length_c 8.71577713 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrFeAs2 _chemical_formula_sum 'Zr2 Fe2 As4' _cell_volume 126.46994466 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25485247 1 Zr Zr1 1 0.50000000 0.00000000 0.74514766 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 As As4 1 0.50000000 0.00000000 0.14922021 1 As As5 1 0.00000000 0.50000000 0.85077988 1 As As6 1 0.00000000 0.00000000 0.50000004 1 As As7 1 0.50000000 0.50000000 0.50000004 1 " Al3SrAg,agm002367072,0.336248559533984,264.1223411721013,202.2935058837312,0.2693448832282654,"# generated using pymatgen data_SrAl3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48667214 _cell_length_b 6.48667214 _cell_length_c 6.48667214 _cell_angle_alpha 56.05618022 _cell_angle_beta 38.81353966 _cell_angle_gamma 38.81353966 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl3Ag _chemical_formula_sum 'Sr1 Al3 Ag1' _cell_volume 106.39873936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00958595 0.00958595 1 Al Al1 1 0.50000000 0.26119997 -0.23880003 1 Al Al2 1 0.00000000 0.40160705 0.40160705 1 Al Al3 1 -0.50000000 0.76119997 0.26119997 1 Ag Ag4 1 0.00000000 0.62860341 0.62860341 1 " Nb6RuRh,agm003273867,0.5321038785530654,238.6040688919856,219.47513227620507,3.452069910133243,"# generated using pymatgen data_Nb6RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10790258 _cell_length_b 5.10790258 _cell_length_c 5.10790258 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6RuRh _chemical_formula_sum 'Nb6 Ru1 Rh1' _cell_volume 133.26859456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75129030 1 Nb Nb1 1 0.50000000 0.24870970 0.00000000 1 Nb Nb2 1 0.75129030 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24870970 1 Nb Nb4 1 0.50000000 0.75129030 0.00000000 1 Nb Nb5 1 0.24870970 0.00000000 0.50000000 1 Ru Ru6 1 0.00000000 0.00000000 0.00000000 1 Rh Rh7 1 0.50000000 0.50000000 0.50000000 1 " SiVTc2,agm002737033,0.3827972345606472,301.33656821195297,274.6392125070639,0.9009306869690846,"# generated using pymatgen data_VSiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19089811 _cell_length_b 4.19089811 _cell_length_c 4.19089811 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSiTc2 _chemical_formula_sum 'V1 Si1 Tc2' _cell_volume 52.04827137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " AlSc2Os,agm002632885,0.3267710277335325,259.4741164779253,189.12133032356712,0.2000027468354423,"# generated using pymatgen data_Sc2AlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59675727 _cell_length_b 4.59675727 _cell_length_c 4.59675727 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlOs _chemical_formula_sum 'Sc2 Al1 Os1' _cell_volume 68.68149158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " SiVMnOs,agm001307639,0.2666543009512739,313.7584873871382,269.56516054636285,0.0350038735150688,"# generated using pymatgen data_MnVSiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08090949 _cell_length_b 4.08090949 _cell_length_c 4.08090949 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVSiOs _chemical_formula_sum 'Mn1 V1 Si1 Os1' _cell_volume 48.05691517 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.25000000 0.75000000 -0.25000000 1 V V1 1 -0.50000000 1.50000000 -0.50000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " MgSc3,agm003190777,0.4464904537926584,214.4769293720847,189.1763203573552,1.4326597512922754,"# generated using pymatgen data_MgSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24663076 _cell_length_b 3.24663076 _cell_length_c 8.86850958 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc3 _chemical_formula_sum 'Mg1 Sc3' _cell_volume 93.47951241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.50000000 0.50000000 0.74867682 1 Sc Sc2 1 0.00000000 0.00000000 0.49999993 1 Sc Sc3 1 0.50000000 0.50000000 0.25132307 1 " Nb2Y2Zr2,subst181372,0.9252731861864572,150.02290062084867,118.3187653383999,7.714644244353496,"# generated using pymatgen data_YZrNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18332980 _cell_length_b 4.93053760 _cell_length_c 5.98797630 _cell_angle_alpha 90.00000000 _cell_angle_beta 114.08296892 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrNb _chemical_formula_sum 'Y2 Zr2 Nb2' _cell_volume 139.71170894 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26205350 0.25000000 0.49010543 1 Y Y1 1 0.73794650 0.75000000 0.50989457 1 Nb Nb2 1 -0.00050412 0.25000000 0.87787624 1 Nb Nb3 1 0.00050412 0.75000000 0.12212376 1 Zr Zr4 1 0.62848237 0.25000000 0.12097647 1 Zr Zr5 1 0.37151763 0.75000000 0.87902353 1 " HMo2RhOs,agm001618424,0.5757699159142077,322.11544099685483,228.4810252521472,4.7364803648975045,"# generated using pymatgen data_Mo2HOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93954440 _cell_length_b 3.93954440 _cell_length_c 3.85960316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2HOsRh _chemical_formula_sum 'Mo2 H1 Os1 Rh1' _cell_volume 59.90107984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os3 1 0.00000000 0.00000000 0.50000020 1 Rh Rh4 1 0.50000000 0.50000000 0.50000020 1 " MgPdPt2,agm002343285,0.3579144879986104,174.11632875092937,154.83218784597858,0.3268071368182866,"# generated using pymatgen data_MgPdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89263125 _cell_length_b 3.89263125 _cell_length_c 3.93350777 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPdPt2 _chemical_formula_sum 'Mg1 Pd1 Pt2' _cell_volume 59.60278345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.50000000 0.50000000 1 Pt Pt3 1 0.50000000 0.00000000 0.50000000 1 " V2ReOs,agm001153691,0.4954943650864178,293.53818782166064,258.0281972826244,3.089337175909786,"# generated using pymatgen data_V2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99460906 _cell_length_b 2.99460906 _cell_length_c 5.99797436 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReOs _chemical_formula_sum 'V2 Re1 Os1' _cell_volume 53.78793518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74581841 1 V V1 1 0.00000000 0.00000000 0.25418169 1 Re Re2 1 0.50000000 0.50000000 0.50000005 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " CrTiV2,subst1309771,1.5864837314240807,225.56794103795653,186.28230882642893,25.364848035706327,"# generated using pymatgen data_TiV2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97055612 _cell_length_b 4.21163989 _cell_length_c 4.21163989 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Cr _chemical_formula_sum 'Ti1 V2 Cr1' _cell_volume 52.69145868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Ti Ti1 1 0.50000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.00000000 1 " Ti2TcIn,agm001116764,0.2369257129099772,293.3379396634604,254.3292509816189,0.0057372802308269,"# generated using pymatgen data_Ti2InTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17069860 _cell_length_b 3.17069860 _cell_length_c 6.54590725 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InTc _chemical_formula_sum 'Ti2 In1 Tc1' _cell_volume 65.80816307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78527392 1 Ti Ti1 1 0.00000000 0.00000000 0.21472628 1 In In2 1 0.50000000 0.50000000 0.50000010 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Al2Ti3Hg,agm003436034,0.266808375283627,303.7264672108358,265.070127419138,0.034672384925409,"# generated using pymatgen data_Ti3Al2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83322906 _cell_length_b 2.83322906 _cell_length_c 12.25937365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al2Hg _chemical_formula_sum 'Ti3 Al2 Hg1' _cell_volume 98.40828372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68053646 1 Ti Ti2 1 0.00000000 0.00000000 0.31946345 1 Al Al3 1 0.50000000 0.50000000 0.83784512 1 Al Al4 1 0.50000000 0.50000000 0.16215479 1 Hg Hg5 1 0.50000000 0.50000000 0.49999995 1 " Ti2RuTa,agm001115140,0.6208183119035796,220.7465665841413,164.89451402978483,4.311577906494525,"# generated using pymatgen data_TaTi2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05316781 _cell_length_b 3.05316781 _cell_length_c 6.65801251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Ru _chemical_formula_sum 'Ta1 Ti2 Ru1' _cell_volume 62.06488521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77336183 1 Ti Ti2 1 0.00000000 0.00000000 0.22663817 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " HLi2PdCd,agm001612180,0.4022643649986639,656.1408771109307,280.1317179483355,1.2362337645437642,"# generated using pymatgen data_Li2CdHPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10046983 _cell_length_b 4.10046983 _cell_length_c 3.68120499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CdHPd _chemical_formula_sum 'Li2 Cd1 H1 Pd1' _cell_volume 61.89523898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.50000000 0.00000000 1 Cd Cd2 1 0.50000000 0.50000000 0.50000022 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pd Pd4 1 0.00000000 0.00000000 0.50000022 1 " TiMo3Ta2,agm003433199,0.5753599729992349,246.16184060760105,213.55769322710756,4.401911219767098,"# generated using pymatgen data_Ta2TiMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17554639 _cell_length_b 3.17554639 _cell_length_c 9.51761426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiMo3 _chemical_formula_sum 'Ta2 Ti1 Mo3' _cell_volume 95.97652516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83124053 1 Ta Ta1 1 0.50000000 0.50000000 0.16875940 1 Ti Ti2 1 0.50000000 0.50000000 0.49999997 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 0.00000000 0.00000000 0.66408574 1 Mo Mo5 1 0.00000000 0.00000000 0.33591419 1 " Si2CuNb,agm002186103,0.1330205828161995,402.63337104368605,345.9594509542258,6.366006961147977e-19,"# generated using pymatgen data_NbCuSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57170432 _cell_length_b 3.57170432 _cell_length_c 8.64190648 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCuSi2 _chemical_formula_sum 'Nb2 Cu2 Si4' _cell_volume 110.24542114 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27253891 1 Nb Nb1 1 0.50000000 0.00000000 0.72746121 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.50000000 0.50000000 0.50000008 1 Si Si5 1 0.00000000 0.00000000 0.50000008 1 Si Si6 1 0.50000000 0.00000000 0.18454310 1 Si Si7 1 0.00000000 0.50000000 0.81545703 1 " CaCuZn,agm003160776,0.3078710140374007,173.537644812512,138.01067686900808,0.0863547469227898,"# generated using pymatgen data_CaZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22859263 _cell_length_b 4.22859115 _cell_length_c 3.90181122 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnCu _chemical_formula_sum 'Ca1 Zn1 Cu1' _cell_volume 60.42106545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.33333351 0.66666701 0.49999989 1 Cu Cu2 1 0.66666672 0.33333345 0.49999989 1 " ScZn3,agm001830359,0.6619777135846034,173.57446406207603,132.53868727399956,4.14870009720951,"# generated using pymatgen data_ScZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94445146 _cell_length_b 3.94445146 _cell_length_c 4.11652421 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn3 _chemical_formula_sum 'Sc1 Zn3' _cell_volume 64.04775402 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Zn Zn1 1 0.00000000 0.50000000 0.00000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000010 1 " Cr2Hf4Re6,subst485137,0.6893477060871647,223.21030577211633,193.19163293382343,6.701583302818791,"# generated using pymatgen data_Hf2CrRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21012130 _cell_length_b 5.21012130 _cell_length_c 8.31750303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CrRe3 _chemical_formula_sum 'Hf4 Cr2 Re6' _cell_volume 195.53264176 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43823333 1 Hf Hf1 1 0.66666700 0.33333300 0.56176667 1 Hf Hf2 1 0.66666700 0.33333300 0.93823333 1 Hf Hf3 1 0.33333300 0.66666700 0.06176667 1 Cr Cr4 1 1.00000000 1.00000000 0.50000000 1 Cr Cr5 1 1.00000000 1.00000000 1.00000000 1 Re Re6 1 0.83122336 0.16877564 0.25000000 1 Re Re7 1 0.83122436 0.66244772 0.25000000 1 Re Re8 1 0.33755228 0.16877664 0.25000000 1 Re Re9 1 0.16877564 0.83122336 0.75000000 1 Re Re10 1 0.16877664 0.33755228 0.75000000 1 Re Re11 1 0.66244772 0.83122436 0.75000000 1 " Be5Co2Ni,agm003479658,0.245794651315868,486.4405673067749,361.0963105813333,0.0148553048010436,"# generated using pymatgen data_Be5Co2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62575178 _cell_length_b 5.62575178 _cell_length_c 5.62575178 _cell_angle_alpha 54.87867412 _cell_angle_beta 38.03310795 _cell_angle_gamma 38.03310795 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be5Co2Ni _chemical_formula_sum 'Be5 Co2 Ni1' _cell_volume 67.10918849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 0.50000011 1 Be Be1 1 0.50000000 0.36916062 -0.13083938 1 Be Be2 1 -0.50000000 0.86916062 0.36916062 1 Be Be3 1 -0.50000000 0.63083949 0.13083949 1 Be Be4 1 0.50000000 0.13083949 -0.36916051 1 Co Co5 1 0.00000000 0.74609251 0.74609251 1 Co Co6 1 0.00000000 0.25390771 0.25390771 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 " Tc8Ru,agm003267242,1.169454410598028,218.52386179017097,208.89079673847667,19.3646554890152,"# generated using pymatgen data_Tc8Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05441747 _cell_length_b 6.05441747 _cell_length_c 6.05441747 _cell_angle_alpha 143.23722849 _cell_angle_beta 84.29308808 _cell_angle_gamma 84.29308808 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc8Ru _chemical_formula_sum 'Tc8 Ru1' _cell_volume 126.04915484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.66832490 0.66832490 0.00000000 1 Tc Tc1 1 -0.33167510 0.33167510 0.00000000 1 Tc Tc2 1 0.33167510 0.00000000 -0.33167510 1 Tc Tc3 1 -0.33067840 0.66533835 0.66533835 1 Tc Tc4 1 0.00000000 0.33466080 -0.33466080 1 Tc Tc5 1 0.66832490 0.00000000 -0.66832490 1 Tc Tc6 1 0.00000000 0.66533835 0.33465995 1 Tc Tc7 1 0.33067840 0.33465995 0.33465995 1 Ru Ru8 1 0.00000000 0.00000000 0.00000000 1 " Al5Ti2Nb,agm002329064,0.3614691801203938,314.88392696525545,272.28713566178766,0.6155072874784365,"# generated using pymatgen data_Ti2NbAl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.63655079 _cell_length_b 8.63655079 _cell_length_c 8.63655079 _cell_angle_alpha 37.38549599 _cell_angle_beta 26.19665109 _cell_angle_gamma 26.19665109 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbAl5 _chemical_formula_sum 'Ti2 Nb1 Al5' _cell_volume 125.35837575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24473360 0.24473360 1 Ti Ti1 1 0.00000000 0.75526633 0.75526633 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.49999995 0.49999995 1 Al Al4 1 0.50000000 0.12743353 -0.37256647 1 Al Al5 1 -0.50000000 0.62743353 0.12743353 1 Al Al6 1 -0.50000000 0.87256645 0.37256645 1 Al Al7 1 0.50000000 0.37256645 -0.12743355 1 " MgScCd2,agm002697399,0.2230007064253532,198.94149309461355,154.98846191155982,0.0011331365553698,"# generated using pymatgen data_MgScCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86628370 _cell_length_b 4.86628370 _cell_length_c 4.86628370 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScCd2 _chemical_formula_sum 'Mg1 Sc1 Cd2' _cell_volume 81.48492610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Cd Cd2 1 0.75000000 0.75000000 0.75000000 1 Cd Cd3 1 0.25000000 0.25000000 0.25000000 1 " Mo2WRe,agm003185887,0.674785347129882,239.36605004257208,223.1702897044952,7.307101525039587,"# generated using pymatgen data_ReMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18763996 _cell_length_b 5.18763996 _cell_length_c 5.18763996 _cell_angle_alpha 50.21876674 _cell_angle_beta 62.73311613 _cell_angle_gamma 35.08723038 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2W _chemical_formula_sum 'Re1 Mo2 W1' _cell_volume 60.99079351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 0.49999972 0.00000018 1 Mo Mo1 1 0.74675214 0.99999972 0.74675242 1 Mo Mo2 1 0.25324754 0.00000000 0.25324754 1 W W3 1 -0.00000011 0.50000000 0.49999989 1 " Mo2Hf,agm001851672,0.3054678065509469,248.77404467477183,221.2577356433943,0.1285062169299006,"# generated using pymatgen data_HfMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46154888 _cell_length_b 5.46154888 _cell_length_c 5.46154888 _cell_angle_alpha 48.79624590 _cell_angle_beta 33.96598763 _cell_angle_gamma 33.96598763 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMo2 _chemical_formula_sum 'Hf1 Mo2' _cell_volume 50.63005986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.67854346 0.67854346 1 Mo Mo2 1 0.00000000 0.32145686 0.32145686 1 " Ir2RuTaZr2,subst745518,0.6671801301669497,170.5184941567391,143.0948321241509,4.563617320353964,"# generated using pymatgen data_Zr2TaIr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05384526 _cell_length_b 4.72021145 _cell_length_c 7.53471602 _cell_angle_alpha 68.03917777 _cell_angle_beta 90.00000401 _cell_angle_gamma 89.99999467 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TaIr2Ru _chemical_formula_sum 'Zr2 Ta1 Ir2 Ru1' _cell_volume 100.73052401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000018 0.29768418 0.33613290 1 Zr Zr1 1 0.99999982 0.70231582 0.66386710 1 Ta Ta2 1 0.00000000 -0.00000000 1.00000000 1 Ir Ir3 1 0.50000008 0.79687556 0.30936708 1 Ir Ir4 1 0.49999992 0.20312444 0.69063292 1 Ru Ru5 1 0.50000000 0.50000000 0.00000000 1 " Al2ZrAu,agm003162764,0.3189902507745735,232.5592179098784,172.24433265110537,0.1484380391514338,"# generated using pymatgen data_ZrAl2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16220946 _cell_length_b 4.16220946 _cell_length_c 3.94607009 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl2Au _chemical_formula_sum 'Zr1 Al2 Au1' _cell_volume 68.36166942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Al Al1 1 0.50000000 0.00000000 0.00000000 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.49999989 1 " CZr2Bi,agm005117956,0.4031864936215113,324.314678139112,194.49465369014536,0.8694312808196909,"# generated using pymatgen data_Zr2BiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50086578 _cell_length_b 7.50086665 _cell_length_c 7.50086578 _cell_angle_alpha 26.31591685 _cell_angle_beta 26.31587344 _cell_angle_gamma 26.31591685 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2BiC _chemical_formula_sum 'Zr2 Bi1 C1' _cell_volume 73.09060016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94425363 0.94425363 0.94425363 1 Zr Zr1 1 0.72224568 0.72224568 0.72224568 1 Bi Bi2 1 0.50084964 0.50084964 0.50084964 1 C C3 1 0.33265159 0.33265159 0.33265159 1 " Mn2Ti6Zr4,subst484091,0.8070932994420843,219.0287354665412,184.8272458280165,9.231040982342538,"# generated using pymatgen data_Zr2Ti3Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66423997 _cell_length_b 5.66423997 _cell_length_c 7.42401525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ti3Mn _chemical_formula_sum 'Zr4 Ti6 Mn2' _cell_volume 206.27793541 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43407731 1 Zr Zr1 1 0.66666700 0.33333300 0.56592269 1 Zr Zr2 1 0.66666700 0.33333300 0.93407731 1 Zr Zr3 1 0.33333300 0.66666700 0.06592269 1 Ti Ti4 1 0.83556654 0.16443346 0.25000000 1 Ti Ti5 1 0.83556654 0.67113408 0.25000000 1 Ti Ti6 1 0.32886592 0.16443346 0.25000000 1 Ti Ti7 1 0.16443346 0.83556654 0.75000000 1 Ti Ti8 1 0.16443346 0.32886592 0.75000000 1 Ti Ti9 1 0.67113408 0.83556654 0.75000000 1 Mn Mn10 1 0.00000000 0.00000000 0.50000000 1 Mn Mn11 1 1.00000000 0.00000000 0.00000000 1 " ScYLa2,agm003182010,0.7286254196911649,122.4085948427826,105.55324490054116,4.195664660183871,"# generated using pymatgen data_La2YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63600623 _cell_length_b 4.62200022 _cell_length_c 7.28861811 _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 122.48975799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76544131 1 La La1 1 0.00000000 0.00000000 0.23455849 1 Y Y2 1 0.50000000 0.50000000 0.49999990 1 Sc Sc3 1 0.50000000 0.50000000 0.00000000 1 " HCoCr2Mn,subst1116845,0.6322051326540649,342.2089691186878,282.20312971335125,7.762382713932975,"# generated using pymatgen data_MnCr2CoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56927321 _cell_length_b 3.56927321 _cell_length_c 3.50733043 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr2CoH _chemical_formula_sum 'Mn1 Cr2 Co1 H1' _cell_volume 44.68237693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " GaMoHf2,agm001136842,0.4537294224976347,198.51896081189813,173.77560912960195,1.4197233004481138,"# generated using pymatgen data_Hf2GaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38087085 _cell_length_b 3.38087085 _cell_length_c 6.25461783 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaMo _chemical_formula_sum 'Hf2 Ga1 Mo1' _cell_volume 71.49208133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75753680 1 Hf Hf1 1 0.00000000 0.00000000 0.24246314 1 Ga Ga2 1 0.50000000 0.50000000 0.49999995 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " PTiRh5,agm002350197,0.3254751375512537,274.4721889118881,242.19927562896004,0.2475235299463306,"# generated using pymatgen data_TiPRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84575409 _cell_length_b 3.84575409 _cell_length_c 6.53027119 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPRh5 _chemical_formula_sum 'Ti1 P1 Rh5' _cell_volume 96.58156474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 P P1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.28995976 1 Rh Rh3 1 0.00000000 0.50000000 0.71004024 1 Rh Rh4 1 0.50000000 0.00000000 0.28995976 1 Rh Rh5 1 0.50000000 0.00000000 0.71004024 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 " HCrMn3,subst1107859,1.039704170168042,306.143107590197,240.5567796766693,19.071561584663925,"# generated using pymatgen data_Mn3CrH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54068031 _cell_length_b 3.54068031 _cell_length_c 3.54068031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3CrH _chemical_formula_sum 'Mn3 Cr1 H1' _cell_volume 44.38744521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.00000000 0.00000000 0.50000000 1 Mn Mn3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ru4ScZr,subst242073,0.842842993636756,193.51329715717196,172.17976057690916,9.367549914382032,"# generated using pymatgen data_ZrScRu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13461435 _cell_length_b 5.13461435 _cell_length_c 5.13461435 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScRu4 _chemical_formula_sum 'Zr1 Sc1 Ru4' _cell_volume 95.72127926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37511209 0.37511209 0.37511209 1 Ru Ru1 1 0.37511209 0.87466372 0.37511209 1 Ru Ru2 1 0.37511209 0.37511209 0.87466372 1 Ru Ru3 1 0.87466372 0.37511209 0.37511209 1 Sc Sc4 1 0.75000000 0.75000000 0.75000000 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 " HMo2TcRh,agm001619562,0.7063688380783893,288.86258529807577,207.52920901679892,7.688954983525036,"# generated using pymatgen data_TcMo2HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96833640 _cell_length_b 3.96833640 _cell_length_c 3.81461495 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2HRh _chemical_formula_sum 'Tc1 Mo2 H1 Rh1' _cell_volume 60.07138812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 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 Rh Rh4 1 0.00000000 0.00000000 0.50000010 1 " Al2RuRh,agm003187128,0.1687490030753496,327.3036551116354,280.4940577884953,2.059681814311352e-07,"# generated using pymatgen data_Al2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18789308 _cell_length_b 4.18789308 _cell_length_c 2.99420535 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2RuRh _chemical_formula_sum 'Al2 Ru1 Rh1' _cell_volume 52.51371624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Rh Rh3 1 0.50000000 0.50000000 0.50000014 1 " Nb2Ru9W,subst549592,0.8254746968339111,221.9893802649646,197.82222188158,10.322475392716044,"# generated using pymatgen data_Nb2Ru9W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26966651 _cell_length_b 7.26966651 _cell_length_c 7.26966651 _cell_angle_alpha 44.17956057 _cell_angle_beta 44.17956057 _cell_angle_gamma 44.17956057 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ru9W _chemical_formula_sum 'Nb2 Ru9 W1' _cell_volume 169.54075926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22294384 0.22294484 0.22294484 1 Nb Nb1 1 0.77705516 0.77705516 0.77705616 1 Ru Ru2 1 0.50000000 0.50000000 1.00000000 1 Ru Ru3 1 0.50000000 -0.00000000 0.50000000 1 Ru Ru4 1 1.00000000 0.50000000 0.50000000 1 Ru Ru5 1 0.22231479 0.72206468 0.72206468 1 Ru Ru6 1 0.72206468 0.72206468 0.22231479 1 Ru Ru7 1 0.72206468 0.22231479 0.72206368 1 Ru Ru8 1 0.27793532 0.77768521 0.27793632 1 Ru Ru9 1 0.77768521 0.27793532 0.27793532 1 Ru Ru10 1 0.27793532 0.27793532 0.77768521 1 W W11 1 -0.00000000 1.00000000 1.00000000 1 " BeMoPt2,agm003191642,0.3000740042898868,261.98244586400284,220.661809879757,0.1079151129796577,"# generated using pymatgen data_BeMoPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73690558 _cell_length_b 2.73690558 _cell_length_c 6.94826978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMoPt2 _chemical_formula_sum 'Be1 Mo1 Pt2' _cell_volume 52.04707197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000004 1 Pt Pt2 1 0.00000000 0.00000000 0.79051314 1 Pt Pt3 1 0.00000000 0.00000000 0.20948702 1 " Ni6GeSn,agm003771397,0.182819157704493,232.669460569564,205.10492923326012,5.770979852835186e-06,"# generated using pymatgen data_Ni6SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13745978 _cell_length_b 5.13745798 _cell_length_c 4.10585272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni6SnGe _chemical_formula_sum 'Ni6 Sn1 Ge1' _cell_volume 93.84921941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.98558743 0.49279386 0.00000000 1 Ni Ni1 1 0.50720637 0.01441275 0.00000000 1 Ni Ni2 1 0.50720643 0.49279386 0.00000000 1 Ni Ni3 1 0.33406551 0.16703282 0.50000000 1 Ni Ni4 1 0.83296741 0.66593482 0.50000000 1 Ni Ni5 1 0.83296731 0.16703282 0.50000000 1 Sn Sn6 1 0.33333351 0.66666701 0.50000000 1 Ge Ge7 1 0.00000000 0.00000000 0.00000000 1 " TiMnW,agm003154860,0.1876901975836255,330.0791229176428,295.30633122416003,2.1860767891969623e-05,"# generated using pymatgen data_TiMnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10843661 _cell_length_b 5.10843661 _cell_length_c 5.10843661 _cell_angle_alpha 48.74298772 _cell_angle_beta 33.93012561 _cell_angle_gamma 33.93012561 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnW _chemical_formula_sum 'Ti1 Mn1 W1' _cell_volume 41.35480054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00800027 0.00800027 1 Mn Mn1 1 0.00000000 0.66926289 0.66926289 1 W W2 1 0.00000000 0.32273659 0.32273659 1 " Ir4Mo4Os4,subst1381011,0.6303720836157584,221.21049189425247,206.95812850259188,5.624689490249285,"# generated using pymatgen data_MoIrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83668362 _cell_length_b 5.48610580 _cell_length_c 8.21085073 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoIrOs _chemical_formula_sum 'Mo4 Ir4 Os4' _cell_volume 172.82569970 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.36538491 0.91037372 1 Mo Mo1 1 0.25000000 0.13461509 0.41037372 1 Mo Mo2 1 0.25000000 0.63461509 0.08962628 1 Mo Mo3 1 0.75000000 0.86538491 0.58962628 1 Ir Ir4 1 0.75000000 0.87335321 0.91734016 1 Ir Ir5 1 0.25000000 0.62664679 0.41734016 1 Ir Ir6 1 0.25000000 0.12664679 0.08265984 1 Ir Ir7 1 0.75000000 0.37335321 0.58265984 1 Os Os8 1 0.75000000 0.37384744 0.25039858 1 Os Os9 1 0.25000000 0.12615256 0.75039857 1 Os Os10 1 0.25000000 0.62615257 0.74960142 1 Os Os11 1 0.75000000 0.87384743 0.24960142 1 " LiCY2Ru,agm001615527,0.2205950946749612,374.3518889096122,209.36106474243084,0.0012257159866026,"# generated using pymatgen data_LiY2RuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93621368 _cell_length_b 4.93621368 _cell_length_c 3.87608282 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2RuC _chemical_formula_sum 'Li1 Y2 Ru1 C1' _cell_volume 94.44543055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000025 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000025 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " TcOs3,agm003262925,0.5093477922966799,253.08930552009565,239.58364159701944,3.195074067996533,"# generated using pymatgen data_TcOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44939069 _cell_length_b 5.44938878 _cell_length_c 4.32092542 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcOs3 _chemical_formula_sum 'Tc2 Os6' _cell_volume 111.12277804 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000006 1 Tc Tc1 1 0.66666672 0.33333345 0.75000032 1 Os Os2 1 0.83271810 0.16728201 0.25000006 1 Os Os3 1 0.16728213 0.83271846 0.75000032 1 Os Os4 1 0.83271822 0.66543645 0.25000006 1 Os Os5 1 0.16728201 0.33456401 0.75000032 1 Os Os6 1 0.33456390 0.16728201 0.25000006 1 Os Os7 1 0.66543633 0.83271846 0.75000032 1 " V6CrCo,agm003769283,0.6448003349814931,303.1643913052073,277.72854737360046,8.051175794479038,"# generated using pymatgen data_V6CrCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62272117 _cell_length_b 4.62272117 _cell_length_c 4.62272117 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6CrCo _chemical_formula_sum 'V6 Cr1 Co1' _cell_volume 98.78547574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24940150 1 V V1 1 0.75059860 0.00000000 0.50000000 1 V V2 1 0.50000000 0.24940150 0.00000000 1 V V3 1 0.24940150 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.75059860 1 V V5 1 0.50000000 0.75059860 0.00000000 1 Cr Cr6 1 0.50000000 0.50000000 0.50000000 1 Co Co7 1 0.00000000 0.00000000 0.00000000 1 " Cr2Os,agm003203666,0.5870504524496776,354.7488184566599,311.702104906511,6.850939234241065,"# generated using pymatgen data_Cr2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66233578 _cell_length_b 4.66233578 _cell_length_c 4.66233578 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Os _chemical_formula_sum 'Cr4 Os2' _cell_volume 71.66310910 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.12500000 0.87500000 -0.12500000 1 Cr Cr1 1 -0.12500000 0.87500000 -0.62500000 1 Cr Cr2 1 -0.12500000 0.37500000 -0.12500000 1 Cr Cr3 1 -0.62500000 0.87500000 -0.12500000 1 Os Os4 1 -0.50000000 1.50000000 -0.50000000 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " IrMo3Ru2,subst745963,0.8848764382946509,220.96578444208623,199.0302535903433,11.88077810505164,"# generated using pymatgen data_Mo3IrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76667956 _cell_length_b 4.73477264 _cell_length_c 6.78802934 _cell_angle_alpha 76.50672689 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3IrRu2 _chemical_formula_sum 'Mo3 Ir1 Ru2' _cell_volume 86.46601752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23152018 0.33718953 1 Mo Mo1 1 0.00000000 0.00000100 0.00000000 1 Mo Mo2 1 1.00000000 0.76847882 0.66281047 1 Ir Ir3 1 0.50000000 0.50000100 1.00000000 1 Ru Ru4 1 0.50000000 0.73782473 0.33520161 1 Ru Ru5 1 0.50000000 0.26217527 0.66479839 1 " MoTi2Y,subst1336410,1.28748623029167,179.97950291339612,143.3245796203447,15.36244449445577,"# generated using pymatgen data_YTi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24482270 _cell_length_b 3.24482270 _cell_length_c 7.32692734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTi2Mo _chemical_formula_sum 'Y1 Ti2 Mo1' _cell_volume 77.14429756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.81081811 1 Ti Ti3 1 0.00000000 0.00000000 0.18918189 1 " BeRuWOs,agm001312674,0.1915559631655364,279.15331851616867,237.21534392068529,3.497347604045289e-05,"# generated using pymatgen data_BeOsRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20765785 _cell_length_b 4.20765785 _cell_length_c 4.20765785 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeOsRuW _chemical_formula_sum 'Be1 Os1 Ru1 W1' _cell_volume 52.67520747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Os Os1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Cr6Re6,subst2029257,1.3919117485644337,236.28691902287937,190.8027730668036,22.483318943731657,"# generated using pymatgen data_CrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74730379 _cell_length_b 4.74730379 _cell_length_c 7.96214991 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe _chemical_formula_sum 'Cr6 Re6' _cell_volume 155.40143669 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.17431536 0.82568564 0.75000000 1 Cr Cr1 1 0.82568464 0.65136827 0.25000000 1 Cr Cr2 1 0.34863073 0.17431436 0.25000000 1 Cr Cr3 1 0.65136927 0.82568564 0.75000000 1 Cr Cr4 1 0.17431536 0.34863173 0.75000000 1 Cr Cr5 1 0.82568464 0.17431436 0.25000000 1 Re Re6 1 0.66666700 0.33333300 0.93128301 1 Re Re7 1 0.33333300 0.66666700 0.43128301 1 Re Re8 1 0.66666700 0.33333300 0.56871699 1 Re Re9 1 0.33333300 0.66666700 0.06871699 1 Re Re10 1 0.00000000 0.00000000 0.50000000 1 Re Re11 1 0.00000000 0.00000000 0.00000000 1 " Cr3Rh2Ru,subst518672,0.7239576666411696,247.0143449193558,222.54449579234216,8.697060625767092,"# generated using pymatgen data_Cr3RuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61925904 _cell_length_b 2.61925904 _cell_length_c 10.88804718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3RuRh2 _chemical_formula_sum 'Cr3 Ru1 Rh2' _cell_volume 74.69764305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.50000000 0.50000000 0.83450125 1 Rh Rh2 1 0.50000000 0.50000000 0.16549875 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 Cr Cr4 1 0.00000000 0.00000000 0.66502289 1 Cr Cr5 1 0.00000000 0.00000000 0.33497711 1 " MgGaRh2,agm001214050,0.1127044732870203,242.18077231923527,205.2539232203293,2.102546656145107e-86,"# generated using pymatgen data_MgGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26147941 _cell_length_b 4.26147941 _cell_length_c 3.03681545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaRh2 _chemical_formula_sum 'Mg1 Ga1 Rh2' _cell_volume 55.14919641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Ga Ga1 1 0.00000000 0.00000000 0.49999986 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " LiAl2Cd,agm003168501,0.4740939636983368,271.9521622412001,207.93226523958788,2.07270828075363,"# generated using pymatgen data_LiAl2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93262855 _cell_length_b 4.93262855 _cell_length_c 4.93262855 _cell_angle_alpha 73.44230340 _cell_angle_beta 50.02222868 _cell_angle_gamma 50.02222868 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Cd _chemical_formula_sum 'Li1 Al2 Cd1' _cell_volume 68.78382029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999995 -0.25000005 1 Al Al1 1 0.00000000 0.49999995 0.49999995 1 Al Al2 1 -0.50000000 0.74999995 0.24999995 1 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 " AlZnRuPt,agm001295739,0.120947383730129,270.9057042004215,218.50420849590537,4.119895871836074e-36,"# generated using pymatgen data_AlZnRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23843717 _cell_length_b 4.23843717 _cell_length_c 4.23843717 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnRuPt _chemical_formula_sum 'Al1 Zn1 Ru1 Pt1' _cell_volume 53.83965282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt3 1 -0.75000000 2.25000000 -0.75000000 1 " NTi3Ag,agm002539266,0.3394080991982105,311.3242951582991,229.422101068868,0.3285622249732607,"# generated using pymatgen data_Ti3AgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10200656 _cell_length_b 4.10200656 _cell_length_c 4.10200656 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AgN _chemical_formula_sum 'Ti3 Ag1 N1' _cell_volume 69.02224043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " MoTc2Ta,agm002703560,0.7464709033519324,234.58214757952416,221.0881207570671,9.262147534411223,"# generated using pymatgen data_TaTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41367913 _cell_length_b 4.41367913 _cell_length_c 4.41367913 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2Mo _chemical_formula_sum 'Ta1 Tc2 Mo1' _cell_volume 60.79771744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Tc Tc1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.25000000 0.25000000 0.25000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " MnZrNb,agm001840737,0.4062475863465534,243.99907606084707,210.9078350620626,0.9814582841685332,"# generated using pymatgen data_ZrMnNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49457876 _cell_length_b 5.49457876 _cell_length_c 5.49457876 _cell_angle_alpha 47.33082254 _cell_angle_beta 32.97773916 _cell_angle_gamma 32.97773916 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMnNb _chemical_formula_sum 'Zr1 Mn1 Nb1' _cell_volume 48.95842481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00950517 0.00950517 1 Mn Mn1 1 0.00000000 0.67703225 0.67703225 1 Nb Nb2 1 0.00000000 0.31346230 0.31346230 1 " C2Al2Ti3Nb,agm003264173,0.1915952412837379,476.7942213093965,382.17547558632856,5.67303488921886e-05,"# generated using pymatgen data_Ti3Nb(AlC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04186458 _cell_length_b 3.04186352 _cell_length_c 13.76130412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Nb(AlC)2 _chemical_formula_sum 'Ti3 Nb1 Al2 C2' _cell_volume 110.27314859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58637243 1 Ti Ti1 1 0.33333351 0.66666701 0.91667171 1 Ti Ti2 1 0.66666672 0.33333345 0.08249310 1 Nb Nb3 1 0.66666672 0.33333345 0.41185552 1 Al Al4 1 0.66666672 0.33333345 0.75192298 1 Al Al5 1 0.33333351 0.66666701 0.24649390 1 C C6 1 0.00000000 0.00000000 0.50491937 1 C C7 1 0.00000000 0.00000000 0.99928087 1 " NiRh6Re,agm003766743,0.3924127636571583,257.0539150681409,242.34403795600844,0.923207400404614,"# generated using pymatgen data_ReNiRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76893978 _cell_length_b 3.76893978 _cell_length_c 7.48647876 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNiRh6 _chemical_formula_sum 'Re1 Ni1 Rh6' _cell_volume 106.34473508 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 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 0.25117340 1 Rh Rh5 1 0.50000000 0.00000000 0.74882675 1 Rh Rh6 1 0.00000000 0.50000000 0.25117340 1 Rh Rh7 1 0.00000000 0.50000000 0.74882675 1 " Tc2SbHf,agm002743058,0.1928376129252102,237.87963559396127,217.0254012876349,3.965322526805392e-05,"# generated using pymatgen data_HfTc2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54020448 _cell_length_b 4.54020448 _cell_length_c 4.54020448 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2Sb _chemical_formula_sum 'Hf1 Tc2 Sb1' _cell_volume 66.17763481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.25000000 0.25000000 0.25000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 " Ti2CdW,agm001115274,0.4926570533511393,247.23178681090903,204.25256741704277,2.3914167379676776,"# generated using pymatgen data_Ti2CdW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22461382 _cell_length_b 3.22461382 _cell_length_c 6.48921607 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CdW _chemical_formula_sum 'Ti2 Cd1 W1' _cell_volume 67.47573996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78045544 1 Ti Ti1 1 0.00000000 0.00000000 0.21954451 1 Cd Cd2 1 0.50000000 0.50000000 0.49999995 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Re2Ti6Zr4,subst484094,0.6965882180895444,220.29130758271884,183.8018648222977,6.5540897188828335,"# generated using pymatgen data_Zr2Ti3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58641305 _cell_length_b 5.58641306 _cell_length_c 7.99597205 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ti3Re _chemical_formula_sum 'Zr4 Ti6 Re2' _cell_volume 216.10657837 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43321135 1 Zr Zr1 1 0.66666700 0.33333300 0.56678865 1 Zr Zr2 1 0.66666700 0.33333300 0.93321135 1 Zr Zr3 1 0.33333300 0.66666700 0.06678865 1 Ti Ti4 1 0.83081806 0.16918194 0.25000000 1 Ti Ti5 1 0.83081806 0.66163612 0.25000000 1 Ti Ti6 1 0.33836388 0.16918194 0.25000000 1 Ti Ti7 1 0.16918194 0.83081806 0.75000000 1 Ti Ti8 1 0.16918194 0.33836288 0.75000000 1 Ti Ti9 1 0.66163612 0.83081806 0.75000000 1 Re Re10 1 1.00000000 1.00000000 0.50000000 1 Re Re11 1 1.00000000 1.00000000 0.00000000 1 " ZnRu2Sb,agm002193815,0.284427683852514,202.51268685411705,184.5249668634678,0.0515830854336343,"# generated using pymatgen data_ZnSbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36272078 _cell_length_b 4.36272078 _cell_length_c 4.36272078 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSbRu2 _chemical_formula_sum 'Zn1 Sb1 Ru2' _cell_volume 58.71610746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.50000000 0.50000000 1 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 0.25000000 0.25000000 0.25000000 1 " Ti2MnZr,agm001116704,1.095946768778924,209.95176673317067,173.91043571587835,14.895147797721354,"# generated using pymatgen data_ZrTi2Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00169633 _cell_length_b 3.00169633 _cell_length_c 7.11957644 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Mn _chemical_formula_sum 'Zr1 Ti2 Mn1' _cell_volume 64.14867136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.80514741 1 Ti Ti2 1 0.00000000 0.00000000 0.19485259 1 Mn Mn3 1 0.50000000 0.50000000 0.00000000 1 " Be2P2Sc,agm002201284,0.2669240614835263,429.2575572408411,342.62506960331376,0.0450837298448173,"# generated using pymatgen data_Sc(BeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63301162 _cell_length_b 3.63301035 _cell_length_c 6.02147698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(BeP)2 _chemical_formula_sum 'Sc1 Be2 P2' _cell_volume 68.82829843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.64076132 1 Be Be2 1 0.66666672 0.33333345 0.35923856 1 P P3 1 0.33333351 0.66666701 0.27083564 1 P P4 1 0.66666672 0.33333345 0.72916430 1 " HV2NiMo,agm001615954,0.437862836725086,353.49828763202527,277.5367629301106,1.9148766872650584,"# generated using pymatgen data_V2NiMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03909745 _cell_length_b 4.03909745 _cell_length_c 3.26471764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2NiMoH _chemical_formula_sum 'V2 Ni1 Mo1 H1' _cell_volume 53.26160976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 V V1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.50000012 1 Mo Mo3 1 0.50000000 0.50000000 0.50000012 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Nb4Rh2,subst1895898,0.6530440756989198,219.20556305113212,197.08907656995785,5.920658689620966,"# generated using pymatgen data_Nb2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79313144 _cell_length_b 4.55984893 _cell_length_c 7.62987130 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.81043373 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Rh _chemical_formula_sum 'Nb4 Rh2' _cell_volume 97.05912405 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.81931937 0.25000000 0.92296325 1 Nb Nb1 1 0.18068063 0.75000000 0.07703675 1 Nb Nb2 1 0.51325051 0.25000000 0.28539172 1 Nb Nb3 1 0.48674949 0.75000000 0.71460828 1 Rh Rh4 1 0.05255723 0.25000000 0.60177296 1 Rh Rh5 1 0.94744277 0.75000000 0.39822704 1 " Li2MgIn,agm002218347,0.281393843982692,287.4500114890768,199.0223434908386,0.0494074149154747,"# generated using pymatgen data_Li2MgIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77209129 _cell_length_b 4.77209129 _cell_length_c 4.77209129 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgIn _chemical_formula_sum 'Li2 Mg1 In1' _cell_volume 76.84422430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.00000000 1.00000000 1 Li Li1 1 0.25000000 0.25000000 0.25000000 1 Mg Mg2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.75000000 0.75000000 0.75000000 1 " BeNb,agm001417883,0.7583330038561826,345.728921104667,227.67835684466647,9.993121468588877,"# generated using pymatgen data_BeNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85207177 _cell_length_b 4.85207177 _cell_length_c 3.41642556 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 40.31894976 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNb _chemical_formula_sum 'Be2 Nb2' _cell_volume 52.04258464 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93438215 0.93438215 0.74999980 1 Be Be1 1 0.06561781 0.06561781 0.24999990 1 Nb Nb2 1 0.65299663 0.65299663 0.74999980 1 Nb Nb3 1 0.34700337 0.34700337 0.24999990 1 " MnNbTaRe,agm001391452,0.1677653403195794,289.45290448274,265.96918820261857,1.421336313539952e-07,"# generated using pymatgen data_TaMnNbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39588440 _cell_length_b 4.39588440 _cell_length_c 4.39588440 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMnNbRe _chemical_formula_sum 'Ta1 Mn1 Nb1 Re1' _cell_volume 60.06531954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 -0.75000000 2.25000000 -0.75000000 1 " VNb2Tc,agm001149975,0.3212103135848568,295.1751946599028,273.6348983855742,0.2500075253027907,"# generated using pymatgen data_Nb2VTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13236923 _cell_length_b 3.13236923 _cell_length_c 6.30843188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VTc _chemical_formula_sum 'Nb2 V1 Tc1' _cell_volume 61.89667460 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74947067 1 Nb Nb1 1 0.00000000 0.00000000 0.25052908 1 V V2 1 0.50000000 0.50000000 0.49999990 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " AlZrHf2,agm001198047,0.4058266325455836,194.47651370955373,171.92460713123594,0.7952180967874307,"# generated using pymatgen data_Hf2ZrAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29551767 _cell_length_b 4.29551767 _cell_length_c 4.30699529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrAl _chemical_formula_sum 'Hf2 Zr1 Al1' _cell_volume 79.47040332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr2 1 0.50000000 0.50000000 0.49999980 1 Al Al3 1 0.00000000 0.00000000 0.49999980 1 " Nb8Rh4,subst1895903,0.8002104447826897,195.55316439279156,164.16407604151107,8.054683602438441,"# generated using pymatgen data_Nb2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.62501764 _cell_length_b 3.53019631 _cell_length_c 4.35463393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Rh _chemical_formula_sum 'Nb8 Rh4' _cell_volume 194.08076822 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65845348 0.00000000 0.00000000 1 Nb Nb1 1 0.34154652 0.00000000 0.00000000 1 Nb Nb2 1 0.65845349 0.50000000 0.50000000 1 Nb Nb3 1 0.34154651 0.50000000 0.50000000 1 Nb Nb4 1 0.15845349 0.00000000 0.50000000 1 Nb Nb5 1 0.84154651 0.00000000 0.50000000 1 Nb Nb6 1 0.15845349 0.50000000 0.00000000 1 Nb Nb7 1 0.84154651 0.50000000 0.00000000 1 Rh Rh8 1 0.00000000 0.00000000 0.00000000 1 Rh Rh9 1 0.00000000 0.50000000 0.50000000 1 Rh Rh10 1 0.50000000 0.00000000 0.50000000 1 Rh Rh11 1 0.50000000 0.50000000 0.00000000 1 " VTa2Os,agm002749408,0.2050785385980503,265.0038225751804,221.8505647489085,0.0002378797303471,"# generated using pymatgen data_Ta2VOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43106825 _cell_length_b 4.43106825 _cell_length_c 4.43106825 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VOs _chemical_formula_sum 'Ta2 V1 Os1' _cell_volume 61.51914909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " MoTc2Ir,agm003180933,0.7024352291051231,232.5190108665739,220.45048252133645,7.988325647600965,"# generated using pymatgen data_Tc2MoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85289110 _cell_length_b 3.85289110 _cell_length_c 3.85386203 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoIr _chemical_formula_sum 'Tc2 Mo1 Ir1' _cell_volume 57.20969472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Tc Tc1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.49999990 1 Ir Ir3 1 0.50000000 0.50000000 0.49999990 1 " AlTi3Mn2,agm003435980,0.4628547629496415,290.9529365595744,257.7325120357604,2.306058841772601,"# generated using pymatgen data_Ti3Mn2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01024413 _cell_length_b 3.01024413 _cell_length_c 9.11249664 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn2Al _chemical_formula_sum 'Ti3 Mn2 Al1' _cell_volume 82.57352360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69212900 1 Ti Ti2 1 0.00000000 0.00000000 0.30787094 1 Mn Mn3 1 0.50000000 0.50000000 0.83381838 1 Mn Mn4 1 0.50000000 0.50000000 0.16618156 1 Al Al5 1 0.50000000 0.50000000 0.49999997 1 " La,agm002156005,2.308714825756342,74.6913586971826,67.78630815607445,12.805502592698764,"# generated using pymatgen data_La _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62440554 _cell_length_b 3.62440554 _cell_length_c 3.62440554 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La _chemical_formula_sum La1 _cell_volume 33.66629758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000000 1 " Ni3Ta,agm002167697,0.2611923574403869,252.749402422682,222.271297311606,0.0220055963273106,"# generated using pymatgen data_TaNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06892709 _cell_length_b 5.06892532 _cell_length_c 4.26993239 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNi3 _chemical_formula_sum 'Ta2 Ni6' _cell_volume 95.01310646 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.25000012 1 Ta Ta1 1 0.33333351 0.66666701 0.75000024 1 Ni Ni2 1 0.67363938 0.83681995 0.25000012 1 Ni Ni3 1 0.83681965 0.16318051 0.75000024 1 Ni Ni4 1 0.32636085 0.16318051 0.75000024 1 Ni Ni5 1 0.16318058 0.83681995 0.25000012 1 Ni Ni6 1 0.16318051 0.32636102 0.25000012 1 Ni Ni7 1 0.83681972 0.67363944 0.75000024 1 " Pt2Ti6,subst49266,0.6009153345861143,257.86430944640125,223.00512366631855,5.272787397641372,"# generated using pymatgen data_Ti3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98444000 _cell_length_b 4.98444000 _cell_length_c 4.98444000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Pt _chemical_formula_sum 'Ti6 Pt2' _cell_volume 123.83662800 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.50000000 1 Ti Ti1 1 0.00000000 0.75000000 0.50000000 1 Ti Ti2 1 0.25000000 0.50000000 0.00000000 1 Ti Ti3 1 0.75000000 0.50000000 0.00000000 1 Ti Ti4 1 0.50000000 0.00000000 0.25000000 1 Ti Ti5 1 0.50000000 0.00000000 0.75000000 1 Pt Pt6 1 0.50000000 0.50000000 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " Ti2NiMo,agm001115642,0.6193616828968503,243.0762927898756,204.60906084758483,5.30052152194638,"# generated using pymatgen data_Ti2NiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08977788 _cell_length_b 3.08977788 _cell_length_c 5.97441922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NiMo _chemical_formula_sum 'Ti2 Ni1 Mo1' _cell_volume 57.03615121 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75234841 1 Ti Ti1 1 0.00000000 0.00000000 0.24765164 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000005 1 " TiGaRu2,agm001115125,0.3697592559703861,267.55098686331667,247.575346186646,0.6511222157418826,"# generated using pymatgen data_TiGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03663102 _cell_length_b 3.03663102 _cell_length_c 5.96676739 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaRu2 _chemical_formula_sum 'Ti1 Ga1 Ru2' _cell_volume 55.02032565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ga Ga1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.00000000 0.74602902 1 Ru Ru3 1 0.00000000 0.00000000 0.25397103 1 " AlMn2Re,agm002634859,0.250289037885061,313.0620284807628,279.36899274437985,0.0151354501329842,"# generated using pymatgen data_Mn2AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08452262 _cell_length_b 4.08452262 _cell_length_c 4.08452262 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2AlRe _chemical_formula_sum 'Mn2 Al1 Re1' _cell_volume 48.18467315 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.25000000 0.75000000 -0.25000000 1 Mn Mn1 1 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " AlScZrTc,agm001389740,0.3911551642604099,232.8449132561289,189.440597639337,0.7092521521258287,"# generated using pymatgen data_ZrScAlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65081613 _cell_length_b 4.65081613 _cell_length_c 4.65081613 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScAlTc _chemical_formula_sum 'Zr1 Sc1 Al1 Tc1' _cell_volume 71.13322699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc3 1 -0.25000000 0.75000000 -0.25000000 1 " OLa,agm002176623,0.5227532673672229,291.72697346070703,234.09426043621932,3.457901271126254,"# generated using pymatgen data_LaO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59897107 _cell_length_b 3.59897107 _cell_length_c 3.59897107 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaO _chemical_formula_sum 'La1 O1' _cell_volume 32.96249453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 O O1 1 -0.50000000 1.50000000 -0.50000000 1 " TiAsY,agm001003783,0.261659980878353,273.14026604734147,236.54362554488253,0.0239883368846999,"# generated using pymatgen data_YTiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93329481 _cell_length_b 3.93329481 _cell_length_c 7.55448268 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiAs _chemical_formula_sum 'Y2 Ti2 As2' _cell_volume 116.87395178 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85238773 1 Y Y1 1 0.50000000 0.00000000 0.14761237 1 Ti Ti2 1 0.50000000 0.50000000 0.50000005 1 Ti Ti3 1 0.00000000 0.00000000 0.50000005 1 As As4 1 0.00000000 0.50000000 0.25712759 1 As As5 1 0.50000000 0.00000000 0.74287252 1 " Ti2Sn,agm002358232,0.3030653212203381,262.6487459686731,208.19463976458096,0.1121945778457288,"# generated using pymatgen data_Ti2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11577959 _cell_length_b 5.11577959 _cell_length_c 5.11577959 _cell_angle_alpha 56.87449636 _cell_angle_beta 39.35449890 _cell_angle_gamma 39.35449890 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Sn _chemical_formula_sum 'Ti2 Sn1' _cell_volume 53.39410702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32928342 0.32928342 1 Ti Ti1 1 0.00000000 0.67071681 0.67071681 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 " AlCuRhPt,agm001298066,0.1166923206426332,236.7563485648319,181.54164433913763,7.077076568645455e-52,"# generated using pymatgen data_AlCuPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20549319 _cell_length_b 4.20549319 _cell_length_c 4.20549319 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuPtRh _chemical_formula_sum 'Al1 Cu1 Pt1 Rh1' _cell_volume 52.59395190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 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 " SiCuLa,agm003160816,0.5031754461031707,206.62244409985155,161.18253599635858,2.056251806762204,"# generated using pymatgen data_LaCuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12081034 _cell_length_b 4.12080890 _cell_length_c 4.21893096 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCuSi _chemical_formula_sum 'La1 Cu1 Si1' _cell_volume 62.04375894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000020 1 Si Si2 1 0.66666672 0.33333345 0.50000020 1 " HFe2NiTa,agm001619491,0.2090302533398431,426.5896768473707,324.4656093198586,0.0005628939649107,"# generated using pymatgen data_TaFe2NiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69851106 _cell_length_b 3.69851106 _cell_length_c 3.53608355 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaFe2NiH _chemical_formula_sum 'Ta1 Fe2 Ni1 H1' _cell_volume 48.37003039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Fe Fe1 1 0.00000000 0.50000000 0.00000000 1 Fe Fe2 1 0.50000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " ScZrHf,agm001271224,0.6418640068038686,171.9790144449357,141.38916717200564,4.059812836208516,"# generated using pymatgen data_HfZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92915552 _cell_length_b 4.92915379 _cell_length_c 3.14369216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrSc _chemical_formula_sum 'Hf1 Zr1 Sc1' _cell_volume 66.14781188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.49999969 1 Sc Sc2 1 0.33333351 0.66666701 0.00000000 1 " Ge2Mo,agm003160844,0.2219950822941941,280.00430372920084,264.2730548515248,0.0017612737938745,"# generated using pymatgen data_Ge2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70931582 _cell_length_b 4.70931582 _cell_length_c 4.70931582 _cell_angle_alpha 59.43945361 _cell_angle_beta 41.04236344 _cell_angle_gamma 41.04236344 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2Mo _chemical_formula_sum 'Ge2 Mo1' _cell_volume 44.58539861 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.33802845 0.33802845 1 Ge Ge1 1 0.00000000 0.66197188 0.66197188 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 " Sc2ZnCd,agm002184108,0.3016150289292347,203.16360862768556,152.79083629314886,0.0786126510488364,"# generated using pymatgen data_Sc2ZnCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80963811 _cell_length_b 4.80963811 _cell_length_c 4.80963811 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnCd _chemical_formula_sum 'Sc2 Zn1 Cd1' _cell_volume 78.67236453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Sc Sc1 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Cd Cd3 1 -0.50000000 1.50000000 -0.50000000 1 " TcTa3,agm003190888,0.2931651133636741,220.7461749425501,200.8644206277785,0.0776046241254777,"# generated using pymatgen data_Ta3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18295011 _cell_length_b 3.18295011 _cell_length_c 6.54802544 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Tc _chemical_formula_sum 'Ta3 Tc1' _cell_volume 66.33916793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73865772 1 Ta Ta1 1 0.00000000 0.00000000 0.26134242 1 Ta Ta2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000010 1 " BePdPt,agm003284165,0.2307527760354743,300.0480942388872,205.13821594621123,0.0028985604290446,"# generated using pymatgen data_BePdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26595104 _cell_length_b 5.26595104 _cell_length_c 5.26595104 _cell_angle_alpha 43.27225460 _cell_angle_beta 30.22532397 _cell_angle_gamma 30.22532397 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePdPt _chemical_formula_sum 'Be1 Pd1 Pt1' _cell_volume 36.90643206 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84834169 0.84834169 1 Pd Pd1 1 0.00000000 0.19933992 0.19933992 1 Pt Pt2 1 0.00000000 0.48726851 0.48726851 1 " N4ScHf3,agm003557883,0.848429297741919,406.0932054724008,249.24658194167156,13.891690602550298,"# generated using pymatgen data_Hf3ScN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48843240 _cell_length_b 4.48843240 _cell_length_c 4.48843240 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3ScN4 _chemical_formula_sum 'Hf3 Sc1 N4' _cell_volume 90.42407299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc3 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 " HSc3Y,agm002487454,0.4099873974708045,247.1071706298877,203.8283737236044,0.998357692546742,"# generated using pymatgen data_YSc3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62772401 _cell_length_b 4.62772401 _cell_length_c 4.62772401 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc3H _chemical_formula_sum 'Y1 Sc3 H1' _cell_volume 99.10654838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " MoW2,agm003161425,0.3536195715739587,258.5795876626216,241.7821551841405,0.4684416595517595,"# generated using pymatgen data_MoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45620339 _cell_length_b 4.45620183 _cell_length_c 2.71950061 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoW2 _chemical_formula_sum 'Mo1 W2' _cell_volume 46.76808624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.33333351 0.66666701 0.33075148 1 W W2 1 0.66666672 0.33333345 0.66924852 1 " Ni6CuNb,agm003771885,0.1531249330856951,263.71876732548,240.34965932563213,2.323199566059111e-10,"# generated using pymatgen data_NbCuNi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07435539 _cell_length_b 5.07435362 _cell_length_c 4.04604742 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCuNi6 _chemical_formula_sum 'Nb1 Cu1 Ni6' _cell_volume 90.22422481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.98837531 0.49418781 0.00000000 1 Ni Ni3 1 0.50581242 0.01162484 0.00000000 1 Ni Ni4 1 0.50581251 0.49418781 0.00000000 1 Ni Ni5 1 0.33323323 0.16661667 0.50000013 1 Ni Ni6 1 0.83338356 0.66676713 0.50000013 1 Ni Ni7 1 0.83338343 0.16661667 0.50000013 1 " GaZr2In,agm001137107,0.3256003156206724,207.51903288250543,180.15767433417568,0.1847338627106114,"# generated using pymatgen data_Zr2InGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05059177 _cell_length_b 3.05059177 _cell_length_c 8.47454395 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InGa _chemical_formula_sum 'Zr2 In1 Ga1' _cell_volume 78.86503969 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72666339 1 Zr Zr1 1 0.00000000 0.00000000 0.27333657 1 In In2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.49999996 1 " Ti3PdIn2,agm003435905,0.3786115579611042,235.4978135731804,202.669349958462,0.6211598815154538,"# generated using pymatgen data_Ti3In2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91188543 _cell_length_b 2.91188543 _cell_length_c 12.21635817 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3In2Pd _chemical_formula_sum 'Ti3 In2 Pd1' _cell_volume 103.58343875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64748062 1 Ti Ti2 1 0.00000000 0.00000000 0.35251931 1 In In3 1 0.50000000 0.50000000 0.82416913 1 In In4 1 0.50000000 0.50000000 0.17583080 1 Pd Pd5 1 0.50000000 0.50000000 0.49999995 1 " AlRu2Hf,agm001121955,0.3047031468448994,257.53109892313614,228.10386038643293,0.1293633583903514,"# generated using pymatgen data_HfAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12350075 _cell_length_b 3.12350075 _cell_length_c 6.11589881 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlRu2 _chemical_formula_sum 'Hf1 Al1 Ru2' _cell_volume 59.66828023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76467470 1 Ru Ru3 1 0.00000000 0.00000000 0.23532536 1 " AlCuZr2,agm003168743,0.4488690892849001,194.6076265939,157.3716720217082,1.223656913801557,"# generated using pymatgen data_Zr2AlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05505644 _cell_length_b 3.05505644 _cell_length_c 7.66089925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlCu _chemical_formula_sum 'Zr2 Al1 Cu1' _cell_volume 71.50200624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73784184 1 Zr Zr1 1 0.00000000 0.00000000 0.26215804 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.49999992 1 " RhHfPt2,agm001221313,0.2135145915526381,200.09637840519449,182.77665578956308,0.0005239255920567,"# generated using pymatgen data_HfPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91873662 _cell_length_b 3.91873662 _cell_length_c 4.00855798 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPt2Rh _chemical_formula_sum 'Hf1 Pt2 Rh1' _cell_volume 61.55740736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Pt Pt1 1 0.00000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999990 1 " ScZn,agm001191530,0.3236340086538877,229.07496168976544,186.52343063712493,0.1818550591696737,"# generated using pymatgen data_ScZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30174298 _cell_length_b 3.30174298 _cell_length_c 3.30174298 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn _chemical_formula_sum 'Sc1 Zn1' _cell_volume 35.99397330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1 " YNb2Os2,agm002950239,0.4112823303640032,201.6414035100424,156.18139771454074,0.7787551382318266,"# generated using pymatgen data_Y(NbOs)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09932100 _cell_length_b 6.09932100 _cell_length_c 6.09932100 _cell_angle_alpha 60.61337757 _cell_angle_beta 41.81081586 _cell_angle_gamma 41.81081586 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(NbOs)2 _chemical_formula_sum 'Y1 Nb2 Os2' _cell_volume 99.76955727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000025 0.25000025 1 Nb Nb2 1 0.50000000 0.25000025 0.75000025 1 Os Os3 1 0.00000000 0.61863018 0.61863018 1 Os Os4 1 0.00000000 0.38137015 0.38137015 1 " Nb2V2,subst1918540,1.299124780211151,214.8325808165877,160.09758386174414,17.444927053143658,"# generated using pymatgen data_NbV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11849584 _cell_length_b 3.11849584 _cell_length_c 6.28070930 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV _chemical_formula_sum 'Nb2 V2' _cell_volume 61.08000019 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.86160764 1 Nb Nb1 1 0.50000000 0.00000000 0.13839236 1 V V2 1 0.00000000 0.50000000 0.38750068 1 V V3 1 0.50000000 0.00000000 0.61249932 1 " TiZrOs2,agm001116825,0.1143997690771555,297.5960042773628,267.0348202940802,2.9106648293080534e-67,"# generated using pymatgen data_ZrTiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15136934 _cell_length_b 3.15136934 _cell_length_c 6.33284056 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiOs2 _chemical_formula_sum 'Zr1 Ti1 Os2' _cell_volume 62.89225478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.76463625 1 Os Os3 1 0.00000000 0.00000000 0.23536385 1 " OMgSc3,agm002559700,0.2363634104902184,335.3387518280341,297.43662391191765,0.0064406856801502,"# generated using pymatgen data_MgSc3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44237228 _cell_length_b 4.44237228 _cell_length_c 4.44237228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc3O _chemical_formula_sum 'Mg1 Sc3 O1' _cell_volume 87.66875772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 O O4 1 0.00000000 0.00000000 0.00000000 1 " TiCr2Mo,agm002745367,0.3938377332337389,321.0785118364068,283.4548708992078,1.1040968179319692,"# generated using pymatgen data_TiCr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21187342 _cell_length_b 4.21187342 _cell_length_c 4.21187342 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCr2Mo _chemical_formula_sum 'Ti1 Cr2 Mo1' _cell_volume 52.83368876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Cr Cr2 1 0.25000000 0.25000000 0.25000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " LiSiTc2,agm003192703,0.3475711969906119,301.24009247002743,270.6982890267945,0.4630359733568294,"# generated using pymatgen data_LiSiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15166184 _cell_length_b 4.15166184 _cell_length_c 4.15166184 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiTc2 _chemical_formula_sum 'Li1 Si1 Tc2' _cell_volume 50.60004702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " CSc2Tl,agm003614600,0.2911356334005262,349.61882701022364,185.2288162461442,0.0666706667871109,"# generated using pymatgen data_Sc2TlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80119477 _cell_length_b 7.80119422 _cell_length_c 7.80119477 _cell_angle_alpha 24.63727700 _cell_angle_beta 24.63725456 _cell_angle_gamma 24.63727700 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlC _chemical_formula_sum 'Sc2 Tl1 C1' _cell_volume 72.55313800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27982638 0.27982752 0.27982638 1 Sc Sc1 1 0.72017240 0.72017533 0.72017240 1 Tl Tl2 1 0.49999939 0.50000142 0.49999939 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " Nb2S4,subst36145,1.5176565636171084,226.19027522376743,158.69116990641373,20.924960106053994,"# generated using pymatgen data_NbS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30482233 _cell_length_b 3.30482233 _cell_length_c 11.74422340 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbS2 _chemical_formula_sum 'Nb2 S4' _cell_volume 111.08391246 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Nb Nb1 1 0.00000000 0.00000000 0.25000000 1 S S2 1 0.33333300 0.66666700 0.38301690 1 S S3 1 0.66666700 0.33333300 0.88301690 1 S S4 1 0.33333300 0.66666700 0.11698310 1 S S5 1 0.66666700 0.33333300 0.61698310 1 " AlSc2Os,agm003163734,0.2846831002777968,283.2552793721125,215.52917272009265,0.0609064999369181,"# generated using pymatgen data_Sc2AlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50941586 _cell_length_b 4.50941586 _cell_length_c 3.37219980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlOs _chemical_formula_sum 'Sc2 Al1 Os1' _cell_volume 68.57311446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.50000000 1 " NbHfRe,agm001840748,0.3200608230488368,228.03994942715897,202.05206272522975,0.1790671443132573,"# generated using pymatgen data_HfNbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51802892 _cell_length_b 5.51802892 _cell_length_c 5.51802892 _cell_angle_alpha 48.67731148 _cell_angle_beta 33.88589608 _cell_angle_gamma 33.88589608 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbRe _chemical_formula_sum 'Hf1 Nb1 Re1' _cell_volume 52.00280530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.61053417 0.61053417 1 Nb Nb1 1 0.00000000 0.29678111 0.29678111 1 Re Re2 1 0.00000000 0.94268430 0.94268430 1 " VCuNb2,agm001130242,0.90169236578725,206.3627128370462,148.22100474107756,9.252806133528946,"# generated using pymatgen data_Nb2VCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20001396 _cell_length_b 3.20001396 _cell_length_c 5.84778230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VCu _chemical_formula_sum 'Nb2 V1 Cu1' _cell_volume 59.88181308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75211845 1 Nb Nb1 1 0.00000000 0.00000000 0.24788161 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000005 1 " GeRh3,agm002152653,0.4106544630209289,225.4423130419611,196.2551105099688,0.9692870475325078,"# generated using pymatgen data_GeRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48756997 _cell_length_b 5.48756997 _cell_length_c 5.48756997 _cell_angle_alpha 83.84261698 _cell_angle_beta 56.38360014 _cell_angle_gamma 56.38360014 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeRh3 _chemical_formula_sum 'Ge2 Rh6' _cell_volume 109.76782328 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 -0.50000000 0.75000000 0.25000000 1 Ge Ge1 1 0.50000000 0.25000000 -0.25000000 1 Rh Rh2 1 0.00000000 0.25000000 0.25000000 1 Rh Rh3 1 0.00000000 0.75000006 0.75000006 1 Rh Rh4 1 0.12363440 0.68818286 0.18818286 1 Rh Rh5 1 -0.12363440 0.31181720 -0.18818280 1 Rh Rh6 1 0.50000000 0.18818280 -0.68818280 1 Rh Rh7 1 -0.50000000 0.81181726 0.68818286 1 " Ti3Ga2Au,agm003416010,0.3480552750911767,259.8953951084884,209.40382321770403,0.3621985321908961,"# generated using pymatgen data_Ti3Ga2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80456671 _cell_length_b 2.80456671 _cell_length_c 11.78536704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga2Au _chemical_formula_sum 'Ti3 Ga2 Au1' _cell_volume 92.69891718 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67396622 1 Ti Ti2 1 0.00000000 0.00000000 0.32603390 1 Ga Ga3 1 0.50000000 0.50000000 0.83521872 1 Ga Ga4 1 0.50000000 0.50000000 0.16478140 1 Au Au5 1 0.50000000 0.50000000 0.50000007 1 " Li2SiRh,agm002218478,0.5035807604518648,306.614050676974,205.741961872828,2.636815689785964,"# generated using pymatgen data_Li2SiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08201820 _cell_length_b 4.08201820 _cell_length_c 4.08201820 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiRh _chemical_formula_sum 'Li2 Si1 Rh1' _cell_volume 48.09609441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " CTi2Pb,agm003263128,0.2930994617506448,424.8140170422398,299.5813347898792,0.1156176450234369,"# generated using pymatgen data_Ti2PbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18832919 _cell_length_b 3.18832808 _cell_length_c 13.80187535 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PbC _chemical_formula_sum 'Ti4 Pb2 C2' _cell_volume 121.50519353 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92185129 1 Ti Ti1 1 0.33333351 0.66666701 0.07814877 1 Ti Ti2 1 0.33333351 0.66666701 0.42185127 1 Ti Ti3 1 0.66666672 0.33333345 0.57814880 1 Pb Pb4 1 0.33333351 0.66666701 0.75000005 1 Pb Pb5 1 0.66666672 0.33333345 0.25000002 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000002 1 " Mg4ScY,agm003199905,0.4360244899073544,180.4970027348836,147.34377918907998,0.995284124460812,"# generated using pymatgen data_YMg4Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89208624 _cell_length_b 5.89208624 _cell_length_c 5.89208624 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg4Sc _chemical_formula_sum 'Y1 Mg4 Sc1' _cell_volume 144.64129015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37523330 1.62476670 -0.37523330 1 Mg Mg2 1 -0.37523330 1.62476670 -0.87430010 1 Mg Mg3 1 -0.37523330 1.12569990 -0.37523330 1 Mg Mg4 1 -0.87430010 1.62476670 -0.37523330 1 Sc Sc5 1 -0.75000000 2.25000000 -0.75000000 1 " HMo2ReTc,subst1454031,0.8962719742762015,242.79034810993784,173.14187460727598,10.690755117687274,"# generated using pymatgen data_ReTcMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96897394 _cell_length_b 3.96897394 _cell_length_c 3.90233306 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTcMo2H _chemical_formula_sum 'Re1 Tc1 Mo2 H1' _cell_volume 61.47249311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " N2YTa,agm002291033,0.8028738115455002,409.916215109991,245.1602275022037,12.206464913031692,"# generated using pymatgen data_YTaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65504305 _cell_length_b 5.65504193 _cell_length_c 5.65504305 _cell_angle_alpha 32.96302482 _cell_angle_beta 32.96303215 _cell_angle_gamma 32.96302482 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTaN2 _chemical_formula_sum 'Y1 Ta1 N2' _cell_volume 47.64128102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.49999956 0.50000109 0.49999956 1 N N2 1 0.24010688 0.24010761 0.24010688 1 N N3 1 0.75989221 0.75989453 0.75989221 1 " P2KCo2,agm002177813,0.2317499405804095,343.45799558915263,259.7507757923226,0.0039703768478763,"# generated using pymatgen data_K(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06125059 _cell_length_b 7.06125059 _cell_length_c 7.06125059 _cell_angle_alpha 42.64392472 _cell_angle_beta 29.79728771 _cell_angle_gamma 29.79728771 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(CoP)2 _chemical_formula_sum 'K1 Co2 P2' _cell_volume 86.72605526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.50000000 0.74999997 0.24999997 1 Co Co2 1 0.50000000 0.24999997 0.74999997 1 P P3 1 0.00000000 0.34114890 0.34114890 1 P P4 1 0.00000000 0.65885107 0.65885107 1 " Ti2ZnW,agm001115796,0.5411153259821241,248.8922807278992,199.27811427121432,3.3388148144875225,"# generated using pymatgen data_Ti2ZnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20079767 _cell_length_b 3.20079767 _cell_length_c 6.01448446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnW _chemical_formula_sum 'Ti2 Zn1 W1' _cell_volume 61.61902908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75976346 1 Ti Ti1 1 0.00000000 0.00000000 0.24023638 1 Zn Zn2 1 0.50000000 0.50000000 0.49999989 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " ScNi4Hf,agm001184726,0.3266553775050841,217.9028904598667,167.47737544234215,0.1765520554777209,"# generated using pymatgen data_HfScNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82192260 _cell_length_b 4.82192260 _cell_length_c 4.82192260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScNi4 _chemical_formula_sum 'Hf1 Sc1 Ni4' _cell_volume 79.27672612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 -0.87461660 1.62487220 -0.37512780 1 Ni Ni3 1 -0.37512780 1.12538340 -0.37512780 1 Ni Ni4 1 -0.37512780 1.62487220 -0.87461660 1 Ni Ni5 1 -0.37512780 1.62487220 -0.37512780 1 " Ca3N6ScTa2,subst56336,0.3779020242415363,523.2406143121989,372.8335305491786,1.1307945516993276,"# generated using pymatgen data_Ca3Sc(TaN3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50954649 _cell_length_b 5.50954648 _cell_length_c 5.79178269 _cell_angle_alpha 99.12812263 _cell_angle_beta 99.12812514 _cell_angle_gamma 119.99167582 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Sc(TaN3)2 _chemical_formula_sum 'Ca3 Sc1 Ta2 N6' _cell_volume 144.40314711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83505155 0.16494837 0.49999997 1 Ca Ca1 1 0.16494845 0.83505163 0.50000003 1 Ca Ca2 1 0.50000000 0.50000000 0.50000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 Ta Ta4 1 0.33307271 0.66692728 -0.00000002 1 Ta Ta5 1 0.66692729 0.33307272 1.00000002 1 N N6 1 0.41643066 0.07048199 0.21128343 1 N N7 1 0.92951799 0.58356932 0.78871655 1 N N8 1 0.58356934 0.92951801 0.78871657 1 N N9 1 0.07048201 0.41643068 0.21128345 1 N N10 1 0.72448817 0.72448814 0.21068620 1 N N11 1 0.27551183 0.27551186 0.78931380 1 " B2W,agm002137258,0.523547628274675,539.1014322788978,330.8933919692032,4.927597096278181,"# generated using pymatgen data_B2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23540105 _cell_length_b 7.23540204 _cell_length_c 7.23540105 _cell_angle_alpha 23.84366789 _cell_angle_beta 23.84366242 _cell_angle_gamma 23.84366789 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2W _chemical_formula_sum 'B4 W2' _cell_volume 54.37781625 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.18158498 0.18158422 0.18158498 1 B B1 1 0.81841638 0.81841295 0.81841638 1 B B2 1 0.66795383 0.66795103 0.66795383 1 B B3 1 0.33204750 0.33204611 0.33204750 1 W W4 1 0.07688102 0.07688070 0.07688102 1 W W5 1 0.92312034 0.92311647 0.92312034 1 " Ti6SnHg,agm003771433,0.4538796016494125,252.64100349582492,215.37458132806455,1.7629669097300515,"# generated using pymatgen data_Ti6SnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79113227 _cell_length_b 5.79113025 _cell_length_c 4.73909202 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6SnHg _chemical_formula_sum 'Ti6 Sn1 Hg1' _cell_volume 137.64249614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49711700 0.50288340 0.00000000 1 Ti Ti1 1 0.49711712 0.99423423 0.00000000 1 Ti Ti2 1 0.00576640 0.50288340 0.00000000 1 Ti Ti3 1 0.16662612 0.83337444 0.50000024 1 Ti Ti4 1 0.16662602 0.33325204 0.50000024 1 Ti Ti5 1 0.66674832 0.83337444 0.50000024 1 Sn Sn6 1 0.00000000 0.00000000 0.00000000 1 Hg Hg7 1 0.66666672 0.33333345 0.50000024 1 " Tc3Re,agm003263802,0.9310943479209958,221.42574023066192,199.95596448403415,13.086594804749964,"# generated using pymatgen data_ReTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45862377 _cell_length_b 5.45862187 _cell_length_c 4.38630989 _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 'Re2 Tc6' _cell_volume 113.18687369 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Re Re1 1 0.66666672 0.33333345 0.75000000 1 Tc Tc2 1 0.83290668 0.16709356 0.25000000 1 Tc Tc3 1 0.16709361 0.83290702 0.75000000 1 Tc Tc4 1 0.83290673 0.66581346 0.25000000 1 Tc Tc5 1 0.16709350 0.33418700 0.75000000 1 Tc Tc6 1 0.33418698 0.16709356 0.25000000 1 Tc Tc7 1 0.66581341 0.83290702 0.75000000 1 " H2Hf2Nb2,subst2204535,0.6245053916006826,400.5359533695325,180.7199811134588,4.8207002544783455,"# generated using pymatgen data_HfNbH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00673040 _cell_length_b 4.84592211 _cell_length_c 7.55862812 _cell_angle_alpha 52.62859706 _cell_angle_beta 102.96892203 _cell_angle_gamma 86.93173261 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbH _chemical_formula_sum 'Hf2 Nb2 H2' _cell_volume 82.69176163 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07806113 0.84293187 0.41227952 1 Hf Hf1 1 0.51644258 0.55023625 0.18327927 1 Nb Nb2 1 0.03401251 0.34621299 0.91437337 1 Nb Nb3 1 0.56049055 0.04690530 0.68120973 1 H H4 1 0.59558011 0.05264476 0.94966148 1 H H5 1 0.99882212 0.34055283 0.64584863 1 " Ti2Tc3Hf,agm003436023,0.4498994143950544,264.2658441651861,236.4903844411637,1.8563103971987045,"# generated using pymatgen data_HfTi2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12495758 _cell_length_b 3.12495758 _cell_length_c 9.36910093 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Tc3 _chemical_formula_sum 'Hf1 Ti2 Tc3' _cell_volume 91.49264217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 Ti Ti1 1 0.50000000 0.50000000 0.83777839 1 Ti Ti2 1 0.50000000 0.50000000 0.16222154 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.67748407 1 Tc Tc5 1 0.00000000 0.00000000 0.32251586 1 " HTcRu2,agm001933967,0.6812513489450195,321.33470523155216,230.4239236813288,7.789412179414788,"# generated using pymatgen data_TcHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82357990 _cell_length_b 6.82357887 _cell_length_c 6.82357990 _cell_angle_alpha 23.05986539 _cell_angle_beta 23.05987959 _cell_angle_gamma 23.05986539 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcHRu2 _chemical_formula_sum 'Tc1 H1 Ru2' _cell_volume 42.78374633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999921 0.50000138 0.49999921 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.72529303 0.72529618 0.72529303 1 Ru Ru3 1 0.27470542 0.27470661 0.27470542 1 " Ti2MnRh,agm002744506,0.1282146638446673,319.289114777281,287.11704541458045,1.7171361556401114e-23,"# generated using pymatgen data_Ti2MnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24539925 _cell_length_b 4.24539925 _cell_length_c 4.24539925 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnRh _chemical_formula_sum 'Ti2 Mn1 Rh1' _cell_volume 54.10540087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2VTc3,agm003436019,0.3585110926779922,308.91690525569203,285.4773685424633,0.6093401311352725,"# generated using pymatgen data_Ti2VTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03732795 _cell_length_b 3.03732795 _cell_length_c 9.16462377 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VTc3 _chemical_formula_sum 'Ti2 V1 Tc3' _cell_volume 84.54696333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83208445 1 Ti Ti1 1 0.50000000 0.50000000 0.16791555 1 V V2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.65953967 1 Tc Tc5 1 0.00000000 0.00000000 0.34046033 1 " BeSiCoRh,agm001307387,0.1713806855896621,362.0679088507108,288.7754019850041,4.730979312721023e-07,"# generated using pymatgen data_BeCoSiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89839786 _cell_length_b 3.89839786 _cell_length_c 3.89839786 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCoSiRh _chemical_formula_sum 'Be1 Co1 Si1 Rh1' _cell_volume 41.89319493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 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 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " TiTaReOs,agm001294123,0.1137242079854524,286.918913691366,253.69900628894345,8.83940967395824e-74,"# generated using pymatgen data_TaTiReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41244320 _cell_length_b 4.41244320 _cell_length_c 4.41244320 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiReOs _chemical_formula_sum 'Ta1 Ti1 Re1 Os1' _cell_volume 60.74665744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " AlRu,agm003157458,0.3280014767934739,264.1388380085663,228.48371054232348,0.2490040191271361,"# generated using pymatgen data_AlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97670276 _cell_length_b 2.97670276 _cell_length_c 2.97670276 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRu _chemical_formula_sum 'Al1 Ru1' _cell_volume 26.37584676 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.50000000 1 " VRuOs2,agm001230443,0.9562493675403214,224.46701991737064,205.16332404860967,14.049606106983916,"# generated using pymatgen data_VOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78115795 _cell_length_b 3.78115795 _cell_length_c 3.79200231 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOs2Ru _chemical_formula_sum 'V1 Os2 Ru1' _cell_volume 54.21484662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.49999980 1 " Be3Au,agm003162746,0.4299108111231317,463.9008910853647,314.2149169480884,1.9801816505400136,"# generated using pymatgen data_Be3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23047859 _cell_length_b 4.23047859 _cell_length_c 4.23047859 _cell_angle_alpha 70.84352258 _cell_angle_beta 48.38862997 _cell_angle_gamma 48.38862997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Au _chemical_formula_sum 'Be3 Au1' _cell_volume 41.45240955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 0.50000010 1 Be Be1 1 -0.50000000 0.75000005 0.25000005 1 Be Be2 1 0.50000000 0.25000005 -0.24999995 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " RhW,agm003190864,0.377705448343754,219.64860826621847,206.30539704984625,0.6221822128848693,"# generated using pymatgen data_RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72618657 _cell_length_b 2.72618657 _cell_length_c 3.89201026 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhW _chemical_formula_sum 'Rh1 W1' _cell_volume 28.92578299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 W W1 1 0.50000000 0.50000000 0.49999986 1 " Ti2ReOs,agm003186748,0.3170942713848295,291.0278121131484,248.67432750221,0.2032587280819285,"# generated using pymatgen data_Ti2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07003851 _cell_length_b 3.07003851 _cell_length_c 6.16289354 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReOs _chemical_formula_sum 'Ti2 Re1 Os1' _cell_volume 58.08611250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24927430 1 Ti Ti1 1 0.50000000 0.50000000 0.75072590 1 Re Re2 1 0.00000000 0.00000000 0.50000010 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Al2RhPd,agm001148228,0.3109654062932833,248.9869666260303,181.98541995664328,0.1249495861861666,"# generated using pymatgen data_Al2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92827035 _cell_length_b 2.92827035 _cell_length_c 6.35952091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2PdRh _chemical_formula_sum 'Al2 Pd1 Rh1' _cell_volume 54.53141140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75844379 1 Al Al1 1 0.00000000 0.00000000 0.24155612 1 Pd Pd2 1 0.50000000 0.50000000 0.49999995 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Sc2FeCu,agm003177250,0.2990658204049162,234.2819047917782,184.5579751924861,0.0873349201177917,"# generated using pymatgen data_Sc2FeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11524453 _cell_length_b 3.11524453 _cell_length_c 6.39496774 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2FeCu _chemical_formula_sum 'Sc2 Fe1 Cu1' _cell_volume 62.06155343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73188063 1 Sc Sc1 1 0.00000000 0.00000000 0.26811927 1 Fe Fe2 1 0.50000000 0.50000000 0.49999995 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " TiZrRu2,agm001115168,0.1643320329060306,291.11918851072664,271.23930456761013,4.394371329167849e-08,"# generated using pymatgen data_ZrTiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13927976 _cell_length_b 3.13927976 _cell_length_c 6.29977163 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiRu2 _chemical_formula_sum 'Zr1 Ti1 Ru2' _cell_volume 62.08473701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76407143 1 Ru Ru3 1 0.00000000 0.00000000 0.23592876 1 " OMgY3,agm002559706,0.3192555299826788,251.51202467202535,197.5685360652595,0.1714495045498069,"# generated using pymatgen data_Y3MgO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77704194 _cell_length_b 4.77704194 _cell_length_c 4.77704194 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3MgO _chemical_formula_sum 'Y3 Mg1 O1' _cell_volume 109.01271678 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.00000000 0.50000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Mg Mg3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Ti2CuNb,agm001115442,0.7714317238861435,225.25951818591764,188.79985618417808,8.560016772250771,"# generated using pymatgen data_Ti2NbCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18500067 _cell_length_b 3.18500067 _cell_length_c 6.05956888 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbCu _chemical_formula_sum 'Ti2 Nb1 Cu1' _cell_volume 61.46965592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75461403 1 Ti Ti1 1 0.00000000 0.00000000 0.24538602 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " ZrTcRhHf,agm001402575,0.1617136772557487,238.88901471358247,221.8906026635377,1.3091897975543717e-08,"# generated using pymatgen data_HfZrTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57448654 _cell_length_b 4.57448654 _cell_length_c 4.57448654 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTcRh _chemical_formula_sum 'Hf1 Zr1 Tc1 Rh1' _cell_volume 67.68805978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 -0.25000000 0.75000000 -0.25000000 1 Zr Zr1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Li4AlCa,agm003199254,0.3416235419965924,268.3882964521334,208.04708872797573,0.3130880678777598,"# generated using pymatgen data_Li4CaAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49469151 _cell_length_b 5.49469151 _cell_length_c 5.49469151 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4CaAl _chemical_formula_sum 'Li4 Ca1 Al1' _cell_volume 117.30457421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37745050 1.62254950 -0.37745050 1 Li Li1 1 -0.37745050 1.62254950 -0.86764850 1 Li Li2 1 -0.37745050 1.13235150 -0.37745050 1 Li Li3 1 -0.86764850 1.62254950 -0.37745050 1 Ca Ca4 1 0.00000000 0.00000000 0.00000000 1 Al Al5 1 -0.75000000 2.25000000 -0.75000000 1 " HHf2TiZr,subst887145,1.566622443287164,185.09529845078757,115.30974055029655,15.871300618570336,"# generated using pymatgen data_Hf2ZrTiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43009590 _cell_length_b 4.43009590 _cell_length_c 4.26454013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrTiH _chemical_formula_sum 'Hf2 Zr1 Ti1 H1' _cell_volume 83.69479704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 " Al2GaHf,agm002195200,0.2255597005653036,291.25151417648794,230.8152713935524,0.0021172395708443,"# generated using pymatgen data_HfAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25018111 _cell_length_b 5.25018111 _cell_length_c 5.25018111 _cell_angle_alpha 62.96172446 _cell_angle_beta 43.34008166 _cell_angle_gamma 43.34008166 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl2Ga _chemical_formula_sum 'Hf1 Al2 Ga1' _cell_volume 67.31379649 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 0.49999996 1 Al Al1 1 0.50000000 0.24999996 -0.25000004 1 Al Al2 1 -0.50000000 0.74999996 0.24999996 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " PZr2In,agm003180309,0.2313674925544383,236.97099722353963,158.29430650855244,0.0023484320790024,"# generated using pymatgen data_Zr2InP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82124809 _cell_length_b 7.82124674 _cell_length_c 7.82124809 _cell_angle_alpha 26.36539169 _cell_angle_beta 26.36540522 _cell_angle_gamma 26.36539169 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InP _chemical_formula_sum 'Zr2 In1 P1' _cell_volume 83.15703868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73113042 0.73113320 0.73113042 1 Zr Zr1 1 0.26886821 0.26886923 0.26886821 1 In In2 1 0.49999930 0.50000120 0.49999930 1 P P3 1 0.00000000 0.00000000 0.00000000 1 " Os2Re6Zr4,subst95020,0.8463405690287716,183.8559967888733,164.95214946341272,9.0438341467402,"# generated using pymatgen data_Zr2Re3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19061658 _cell_length_b 5.19062075 _cell_length_c 8.71514101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000385 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Re3Os _chemical_formula_sum 'Zr4 Re6 Os2' _cell_volume 203.34958096 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333376 0.66666745 0.43713750 1 Zr Zr1 1 0.66666524 0.33333355 0.56286250 1 Zr Zr2 1 0.66666724 0.33333355 0.93713750 1 Zr Zr3 1 0.33333376 0.66666745 0.06286250 1 Re Re4 1 0.17118532 0.34237227 0.75000000 1 Re Re5 1 0.17118575 0.82881385 0.75000000 1 Re Re6 1 0.34237240 0.17118669 0.25000000 1 Re Re7 1 0.82881368 0.65762773 0.25000000 1 Re Re8 1 0.65762760 0.82881431 0.75000000 1 Re Re9 1 0.82881425 0.17118615 0.25000000 1 Os Os10 1 0.99999900 0.99999800 0.00000000 1 Os Os11 1 0.99999900 0.99999800 0.50000000 1 " NiCu2Ga,agm003627737,0.2086291018530017,222.48300558838065,188.16652470716548,0.0003113325352801,"# generated using pymatgen data_GaCu2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01815645 _cell_length_b 4.01815645 _cell_length_c 4.01815645 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCu2Ni _chemical_formula_sum 'Ga1 Cu2 Ni1' _cell_volume 45.87388590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Cu Cu1 1 -0.50000000 1.50000000 -0.50000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " Li2PdAu,agm002695425,0.1739068316002004,295.97424965824143,131.95487326034126,4.403497413417496e-07,"# generated using pymatgen data_Li2PdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21237108 _cell_length_b 4.21237108 _cell_length_c 4.21237108 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2PdAu _chemical_formula_sum 'Li2 Pd1 Au1' _cell_volume 52.85241912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 0.50000000 0.50000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " CrMoRe,agm003159377,1.1744001645321451,220.57635212651132,196.9311086105946,18.49909655382308,"# generated using pymatgen data_CrReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26216257 _cell_length_b 4.26216108 _cell_length_c 2.64047791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrReMo _chemical_formula_sum 'Cr1 Re1 Mo1' _cell_volume 41.54062149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99883926 1 Re Re1 1 0.66666672 0.33333345 0.67589796 1 Mo Mo2 1 0.33333351 0.66666701 0.32526117 1 " S2Cu3,agm002181535,0.4043462480991057,231.17420194351408,180.6377412567748,0.8196170134439492,"# generated using pymatgen data_Cu3S2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18540748 _cell_length_b 4.18540754 _cell_length_c 4.18540748 _cell_angle_alpha 89.75009519 _cell_angle_beta 89.75009350 _cell_angle_gamma 89.75009519 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3S2 _chemical_formula_sum 'Cu3 S2' _cell_volume 73.31635845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24019852 0.49999977 0.75980102 1 Cu Cu1 1 0.75980096 0.24019858 0.49999978 1 Cu Cu2 1 0.49999977 0.75980096 0.24019859 1 S S3 1 0.24717902 0.24717902 0.24717902 1 S S4 1 0.75282047 0.75282047 0.75282047 1 " Ti2TcAg,agm001115580,0.4655945548076962,252.91340825942396,207.3734206694006,1.9073683025215464,"# generated using pymatgen data_Ti2TcAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12420879 _cell_length_b 3.12420879 _cell_length_c 6.38756672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcAg _chemical_formula_sum 'Ti2 Tc1 Ag1' _cell_volume 62.34699836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77697290 1 Ti Ti1 1 0.00000000 0.00000000 0.22302729 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000010 1 " ScCuZrRu,agm001309233,0.4227545583827833,206.9628307056309,175.57719031382368,1.0130480398118125,"# generated using pymatgen data_ZrScCuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54512838 _cell_length_b 4.54512838 _cell_length_c 4.54512838 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScCuRu _chemical_formula_sum 'Zr1 Sc1 Cu1 Ru1' _cell_volume 66.39317934 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " GeTc2,agm001850129,0.5279952399615945,265.53680026085345,244.5080558498467,3.738118609768201,"# generated using pymatgen data_Tc2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20095095 _cell_length_b 5.20095095 _cell_length_c 5.20095095 _cell_angle_alpha 47.22093044 _cell_angle_beta 32.90350744 _cell_angle_gamma 32.90350744 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2Ge _chemical_formula_sum 'Tc2 Ge1' _cell_volume 41.35724808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66244627 0.66244627 1 Tc Tc1 1 0.00000000 0.33755404 0.33755404 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 " MgScNiPt,agm001299121,0.2811886385377383,205.2780099731893,146.39702654767433,0.036041368746903,"# generated using pymatgen data_MgScNiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43968947 _cell_length_b 4.43968947 _cell_length_c 4.43968947 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScNiPt _chemical_formula_sum 'Mg1 Sc1 Ni1 Pt1' _cell_volume 61.87892861 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Sc Sc1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " Sc2ZnIn,agm002184111,0.18528984075521,220.72725817631985,176.93989375136238,8.256437483663013e-06,"# generated using pymatgen data_Sc2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82830993 _cell_length_b 4.82830993 _cell_length_c 4.82830993 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnIn _chemical_formula_sum 'Sc2 Zn1 In1' _cell_volume 79.59218411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 -0.50000000 1.50000000 -0.50000000 1 " HCrMo2Ru,subst527906,1.486310405000764,211.36277522000933,132.9559931408213,17.225389163559427,"# generated using pymatgen data_CrMo2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91396156 _cell_length_b 3.91396156 _cell_length_c 3.77181057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMo2HRu _chemical_formula_sum 'Cr1 Mo2 Ru1 H1' _cell_volume 57.78072478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H3 1 0.00000000 0.00000000 0.00000000 1 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 " H2Sc2Ag,agm002924421,0.4337425586183733,438.9972133899623,143.22748233270562,0.9439629614153298,"# generated using pymatgen data_Sc2AgH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24966766 _cell_length_b 6.24966766 _cell_length_c 6.24966766 _cell_angle_alpha 44.46123445 _cell_angle_beta 31.03391823 _cell_angle_gamma 31.03391823 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AgH2 _chemical_formula_sum 'Sc2 Ag1 H2' _cell_volume 64.68602135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65350232 0.65350232 1 Sc Sc1 1 0.00000000 0.34649789 0.34649789 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000017 0.25000017 1 H H4 1 0.50000000 0.25000017 0.75000017 1 " NbMoTaRe,agm001391431,0.2415816752062041,264.3206143974822,243.55286000728495,0.0076018932624393,"# generated using pymatgen data_TaNbReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49972180 _cell_length_b 4.49972180 _cell_length_c 4.49972180 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbReMo _chemical_formula_sum 'Ta1 Nb1 Re1 Mo1' _cell_volume 64.42315576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Re Re2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 -0.25000000 0.75000000 -0.25000000 1 " HHfScZr2,subst917863,0.911406435606724,217.9761625968312,156.25580053358877,9.94840596152155,"# generated using pymatgen data_HfZr2ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49285327 _cell_length_b 4.49285327 _cell_length_c 4.47685126 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2ScH _chemical_formula_sum 'Hf1 Zr2 Sc1 H1' _cell_volume 90.36851317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.00000000 1 Zr Zr4 1 0.50000000 0.00000000 0.00000000 1 " HgTiV4,subst1309845,0.7998442462456612,261.42371555614756,224.65823184850524,11.001483115376296,"# generated using pymatgen data_TiV4Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98559471 _cell_length_b 4.98559471 _cell_length_c 4.98559471 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV4Hg _chemical_formula_sum 'Ti1 V4 Hg1' _cell_volume 87.62659043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 0.25000000 0.25000000 0.25000000 1 V V2 1 0.62856871 0.62856771 0.11429688 1 V V3 1 0.62856871 0.11429688 0.62856771 1 V V4 1 0.62856871 0.62856771 0.62856771 1 V V5 1 0.11429788 0.62856771 0.62856771 1 " Ga2RuRh,agm001205522,0.1912331100052917,218.60290452854056,194.1594321518298,2.7087303748551736e-05,"# generated using pymatgen data_Ga2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20895380 _cell_length_b 4.20895380 _cell_length_c 3.01612367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2RuRh _chemical_formula_sum 'Ga2 Ru1 Rh1' _cell_volume 53.43151190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.50000000 0.00000000 1 Ga Ga1 1 0.50000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.50000028 1 Rh Rh3 1 0.50000000 0.50000000 0.50000028 1 " HMn2MoTc,subst1106008,0.9666631111804126,276.1669400597486,212.04693230069088,14.938775195509212,"# generated using pymatgen data_Mn2TcMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70009598 _cell_length_b 3.70009598 _cell_length_c 3.82211219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2TcMoH _chemical_formula_sum 'Mn2 Tc1 Mo1 H1' _cell_volume 52.32743069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.50000000 1 Mn Mn2 1 0.00000000 0.50000000 0.00000000 1 Mn Mn3 1 0.50000000 0.00000000 0.00000000 1 Tc Tc4 1 0.50000000 0.50000000 0.50000000 1 " Nb3Ru2Au,agm002347781,0.8909083300960512,179.68453156354963,151.12141738044463,9.170136632958808,"# generated using pymatgen data_Nb3Ru2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98274120 _cell_length_b 2.98274120 _cell_length_c 10.88617917 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ru2Au _chemical_formula_sum 'Nb3 Ru2 Au1' _cell_volume 96.85156095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.68549482 1 Nb Nb2 1 0.00000000 0.00000000 0.31450518 1 Ru Ru3 1 0.50000000 0.50000000 0.85372756 1 Ru Ru4 1 0.50000000 0.50000000 0.14627244 1 Au Au5 1 0.50000000 0.50000000 0.50000000 1 " Ti2NiHf,agm001115658,0.585265237437221,212.6277402277846,168.89580631055796,3.6845034707131794,"# generated using pymatgen data_HfTi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02402972 _cell_length_b 3.02402972 _cell_length_c 6.94627793 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Ni _chemical_formula_sum 'Hf1 Ti2 Ni1' _cell_volume 63.52201519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78845590 1 Ti Ti2 1 0.00000000 0.00000000 0.21154427 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " Be4TiIr,agm001171331,0.4280361331987093,495.4028859816871,357.97136529130734,2.205425152266943,"# generated using pymatgen data_TiBe4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36050972 _cell_length_b 4.36050972 _cell_length_c 4.36050972 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe4Ir _chemical_formula_sum 'Ti1 Be4 Ir1' _cell_volume 58.62687947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.12545190 0.62364430 0.12545190 1 Be Be2 1 0.12545190 0.12545190 0.62364430 1 Be Be3 1 0.12545190 0.12545190 0.12545190 1 Be Be4 1 0.62364430 0.12545190 0.12545190 1 Ir Ir5 1 0.75000000 0.75000000 0.75000000 1 " VMoTaW,agm001391044,0.3251620746639807,272.02475310390446,227.81771437363892,0.2310490823628716,"# generated using pymatgen data_TaVMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42190222 _cell_length_b 4.42190222 _cell_length_c 4.42190222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVMoW _chemical_formula_sum 'Ta1 V1 Mo1 W1' _cell_volume 61.13816595 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " Re,agm003157123,0.8529928119948685,190.42766080614248,180.8786714173448,10.03529975407258,"# generated using pymatgen data_Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74376088 _cell_length_b 2.74376088 _cell_length_c 2.74376088 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re _chemical_formula_sum Re1 _cell_volume 14.60574726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " MgAlZn,agm003158773,0.7289902451214987,204.92991795612497,138.3255999683538,5.537835037160135,"# generated using pymatgen data_MgAlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48955796 _cell_length_b 4.48955639 _cell_length_c 3.00245025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlZn _chemical_formula_sum 'Mg1 Al1 Zn1' _cell_volume 52.40990996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.00000000 1 Al Al1 1 0.00000000 0.00000000 0.49999985 1 Zn Zn2 1 0.66666672 0.33333345 0.49999985 1 " Ru3Ta,agm003190868,0.7262426659424417,222.52183671203085,204.01884362317804,8.027106504429794,"# generated using pymatgen data_TaRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85493584 _cell_length_b 3.85493584 _cell_length_c 3.85493584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRu3 _chemical_formula_sum 'Ta1 Ru3' _cell_volume 57.28639096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ru Ru1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " HMo2ReTc,subst1454032,0.9306120961290338,233.89653585686065,170.06955143915573,11.237234665141242,"# generated using pymatgen data_ReTcMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96157099 _cell_length_b 3.96157099 _cell_length_c 3.92472533 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTcMo2H _chemical_formula_sum 'Re1 Tc1 Mo2 H1' _cell_volume 61.59481466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Li2Zn,agm003161412,0.6249729430438654,264.6897619435664,176.43702562410672,4.7110408750148025,"# generated using pymatgen data_Li2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46471997 _cell_length_b 4.46471840 _cell_length_c 2.56712022 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Zn _chemical_formula_sum 'Li2 Zn1' _cell_volume 44.31646247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.47271100 1 Li Li1 1 0.66666672 0.33333345 0.52728917 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 " Mo5Ta,agm003203970,0.3262363804157588,278.28493857159407,257.98340959558004,0.2687218995319929,"# generated using pymatgen data_TaMo5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14910129 _cell_length_b 3.14910129 _cell_length_c 9.48611339 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo5 _chemical_formula_sum 'Ta1 Mo5' _cell_volume 94.07225839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.00000000 0.00000000 0.67184426 1 Mo Mo2 1 0.50000000 0.50000000 0.83488124 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 0.50000000 0.50000000 0.16511876 1 Mo Mo5 1 0.00000000 0.00000000 0.32815574 1 " ZnPd2Ta,agm001138903,0.2648584059855888,194.05718321836648,178.12313415303208,0.02119308921035,"# generated using pymatgen data_TaZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82731709 _cell_length_b 2.82731709 _cell_length_c 7.35907381 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnPd2 _chemical_formula_sum 'Ta1 Zn1 Pd2' _cell_volume 58.82638987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.76552333 1 Pd Pd3 1 0.00000000 0.00000000 0.23447667 1 " PZr2,agm003198441,0.3234309594812657,297.4601649786315,267.34260197193765,0.2590878395474202,"# generated using pymatgen data_Zr2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22236748 _cell_length_b 5.22236748 _cell_length_c 5.22236748 _cell_angle_alpha 118.96436120 _cell_angle_beta 75.05645016 _cell_angle_gamma 75.05645016 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2P _chemical_formula_sum 'Zr4 P2' _cell_volume 107.35245312 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17659460 0.66170258 0.16170258 1 Zr Zr1 1 -0.17659460 0.33829730 -0.16170270 1 Zr Zr2 1 0.50000010 0.16170270 -0.66170280 1 Zr Zr3 1 -0.50000000 0.83829718 0.66170258 1 P P4 1 0.00000000 0.74999988 0.74999988 1 P P5 1 0.00000000 0.25000000 0.25000000 1 " RuPt3,agm002181233,0.3483480443102658,204.44169947258885,185.9639078623468,0.3233176093021465,"# generated using pymatgen data_RuPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74910133 _cell_length_b 4.74910133 _cell_length_c 4.74910133 _cell_angle_alpha 70.44745448 _cell_angle_beta 48.13824299 _cell_angle_gamma 48.13824299 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPt3 _chemical_formula_sum 'Ru1 Pt3' _cell_volume 58.21605535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pt Pt1 1 -0.50000000 0.74999995 0.24999995 1 Pt Pt2 1 0.50000000 0.24999995 -0.25000005 1 Pt Pt3 1 0.00000000 0.49999995 0.49999995 1 " Ti3FeRe2,agm002383802,0.330761758244187,283.13883728166,242.82563198321608,0.2833848433083123,"# generated using pymatgen data_Ti3FeRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03427777 _cell_length_b 3.03427777 _cell_length_c 9.12956226 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3FeRe2 _chemical_formula_sum 'Ti3 Fe1 Re2' _cell_volume 84.05443354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65830523 1 Ti Ti2 1 0.00000000 0.00000000 0.34169464 1 Fe Fe3 1 0.50000000 0.50000000 0.49999993 1 Re Re4 1 0.50000000 0.50000000 0.82809470 1 Re Re5 1 0.50000000 0.50000000 0.17190513 1 " IrZr5,subst221446,1.0530262901001908,162.06943377231636,131.16175016344013,10.589683356184397,"# generated using pymatgen data_Zr5Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34290192 _cell_length_b 5.67089406 _cell_length_c 7.19642552 _cell_angle_alpha 71.11398218 _cell_angle_beta 90.00022300 _cell_angle_gamma 107.14082662 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Ir _chemical_formula_sum 'Zr5 Ir1' _cell_volume 122.65812584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.02778232 0.05556575 0.94443967 1 Zr Zr1 1 0.37780811 0.75562456 0.79667058 1 Zr Zr2 1 0.69435652 0.38870104 0.63109413 1 Zr Zr3 1 0.02777077 0.05554167 0.44444886 1 Zr Zr4 1 0.36120131 0.72241470 0.25778605 1 Zr Zr5 1 0.67774696 0.35548628 0.09222770 1 " BeRh5,agm003203525,0.3948189383829769,281.4791863442833,255.06371326351635,1.007795211609563,"# generated using pymatgen data_BeRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69263726 _cell_length_b 2.69263726 _cell_length_c 10.34346985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRh5 _chemical_formula_sum 'Be1 Rh5' _cell_volume 74.99321203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Rh Rh1 1 0.00000000 0.00000000 0.63444102 1 Rh Rh2 1 0.50000000 0.50000000 0.81860647 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.18139343 1 Rh Rh5 1 0.00000000 0.00000000 0.36555887 1 " Zr2NbPt,agm001233453,0.7570209326092979,185.25557769707387,158.3980923993526,6.880437962825594,"# generated using pymatgen data_Zr2NbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64520750 _cell_length_b 4.64520750 _cell_length_c 3.41914678 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbPt _chemical_formula_sum 'Zr2 Nb1 Pt1' _cell_volume 73.77818748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt3 1 0.00000000 0.00000000 0.50000000 1 " TiRhPd2,agm003635745,0.279582974633613,218.8801641596912,198.3610796640479,0.0456977693485698,"# generated using pymatgen data_TiPd2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81026376 _cell_length_b 3.81026376 _cell_length_c 3.90791320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPd2Rh _chemical_formula_sum 'Ti1 Pd2 Rh1' _cell_volume 56.73551331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pd Pd1 1 0.50000000 0.00000000 0.50000020 1 Pd Pd2 1 0.00000000 0.50000000 0.50000020 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " InLa3,agm001829176,2.242950606874473,69.68603130460552,54.84590537446754,10.493906529899167,"# generated using pymatgen data_La3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96602859 _cell_length_b 4.96602859 _cell_length_c 4.96602859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3In _chemical_formula_sum 'La3 In1' _cell_volume 122.46941561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In3 1 0.50000000 0.50000000 0.50000000 1 " Mg2RhAu,agm003189795,0.1492462064059348,237.24959530006197,166.78111939555404,1.4633202677042047e-11,"# generated using pymatgen data_Mg2RhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25080273 _cell_length_b 4.25080273 _cell_length_c 3.48115238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2RhAu _chemical_formula_sum 'Mg2 Rh1 Au1' _cell_volume 62.90206967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh2 1 0.50000000 0.50000000 0.50000012 1 Au Au3 1 0.00000000 0.00000000 0.50000012 1 " Be2RhPd,agm001198680,0.1594198817841844,426.4455339337406,308.487630051166,6.921814670680626e-09,"# generated using pymatgen data_Be2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90411810 _cell_length_b 3.90411810 _cell_length_c 2.79284602 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdRh _chemical_formula_sum 'Be2 Pd1 Rh1' _cell_volume 42.56894479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000028 1 Rh Rh3 1 0.50000000 0.50000000 0.50000028 1 " BePSr,agm003159065,0.387158013346179,393.1842980141906,318.5620239842022,1.1213731159284863,"# generated using pymatgen data_SrBeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78158870 _cell_length_b 3.78158738 _cell_length_c 4.53489630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBeP _chemical_formula_sum 'Sr1 Be1 P1' _cell_volume 56.16249249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999992 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.33333351 0.66666701 0.00000000 1 " NiZnAs,agm002168850,0.3985745243650286,206.43534372329145,167.12096671291076,0.6984963306063466,"# generated using pymatgen data_ZnNiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95358413 _cell_length_b 3.95358413 _cell_length_c 3.95358413 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiAs _chemical_formula_sum 'Zn1 Ni1 As1' _cell_volume 43.69763743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 -0.25000000 0.75000000 -0.25000000 1 " MoRu2Ir,agm003179940,0.5801871046356825,239.4132689466385,229.36547029722664,4.84376576753806,"# generated using pymatgen data_MoIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68361348 _cell_length_b 4.68361348 _cell_length_c 4.68361348 _cell_angle_alpha 70.52418801 _cell_angle_beta 48.18678125 _cell_angle_gamma 48.18678125 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoIrRu2 _chemical_formula_sum 'Mo1 Ir1 Ru2' _cell_volume 55.92027993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000035 0.25000035 1 Ir Ir1 1 0.00000000 0.50000025 0.50000025 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.25000035 0.75000035 1 " Hf2Ru4,subst1673264,1.2126298200907415,163.38923996438635,126.36619879929022,12.547975518233404,"# generated using pymatgen data_HfRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12667841 _cell_length_b 5.12667841 _cell_length_c 5.12667841 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfRu2 _chemical_formula_sum 'Hf2 Ru4' _cell_volume 95.27813062 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12500000 0.62500000 0.62500000 1 Ru Ru1 1 0.62500000 0.12500000 0.62500000 1 Ru Ru2 1 0.62500000 0.62500000 0.62500000 1 Ru Ru3 1 0.62500000 0.62500000 0.12500000 1 Hf Hf4 1 0.00000000 0.00000000 0.00000000 1 Hf Hf5 1 0.25000000 0.25000000 0.25000000 1 " Tc2WIr,agm003181441,0.6487414222284903,226.61699952536364,210.71406628959676,6.208928674139057,"# generated using pymatgen data_Tc2IrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85865701 _cell_length_b 3.85865701 _cell_length_c 3.86867023 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2IrW _chemical_formula_sum 'Tc2 Ir1 W1' _cell_volume 57.60153611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Tc Tc1 1 0.50000000 0.00000000 0.00000000 1 Ir Ir2 1 0.00000000 0.00000000 0.49999990 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " V2TcRe,agm002747751,0.312819790753811,324.5081594581187,302.2016981254819,0.2187018597252778,"# generated using pymatgen data_V2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23946094 _cell_length_b 4.23946094 _cell_length_c 4.23946094 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReTc _chemical_formula_sum 'V2 Re1 Tc1' _cell_volume 53.87867620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " TiNiRh2,agm002322089,0.3164299766126025,261.99483024674834,244.6042159618932,0.1961309798385078,"# generated using pymatgen data_TiNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79718514 _cell_length_b 3.79718514 _cell_length_c 3.59292316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNiRh2 _chemical_formula_sum 'Ti1 Ni1 Rh2' _cell_volume 51.80497586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.50000000 1 " VTc2W,agm001146302,0.7333345581265704,254.48546519716396,229.0420581992671,9.22806732272525,"# generated using pymatgen data_VTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04209054 _cell_length_b 3.04209054 _cell_length_c 6.11545073 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2W _chemical_formula_sum 'V1 Tc2 W1' _cell_volume 56.59430667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75988373 1 Tc Tc2 1 0.00000000 0.00000000 0.24011607 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " BeMo2,agm003196309,0.5345904699381762,290.3221644045691,243.6760729853103,3.905674301140076,"# generated using pymatgen data_BeMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66470070 _cell_length_b 4.66470070 _cell_length_c 4.66470070 _cell_angle_alpha 119.09722750 _cell_angle_beta 75.11656139 _cell_angle_gamma 75.11656139 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMo2 _chemical_formula_sum 'Be2 Mo4' _cell_volume 76.45722183 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000036 0.75000036 1 Be Be1 1 0.00000000 0.25000012 0.25000012 1 Mo Mo2 1 0.16704200 0.66647924 0.16647924 1 Mo Mo3 1 -0.16704200 0.33352100 -0.16647900 1 Mo Mo4 1 0.50000000 0.16647900 -0.66647900 1 Mo Mo5 1 -0.50000000 0.83352124 0.66647924 1 " MgPd3,agm002161036,0.3451191368508998,168.0398380338729,139.98297475003764,0.2273492939549295,"# generated using pymatgen data_MgPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55176849 _cell_length_b 5.55176655 _cell_length_c 4.47565255 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd3 _chemical_formula_sum 'Mg2 Pd6' _cell_volume 119.46742093 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000031 1 Mg Mg1 1 0.66666672 0.33333345 0.25000006 1 Pd Pd2 1 0.16624172 0.83375884 0.25000006 1 Pd Pd3 1 0.16624162 0.33248324 0.25000006 1 Pd Pd4 1 0.66751712 0.83375884 0.25000006 1 Pd Pd5 1 0.83375851 0.16624162 0.75000031 1 Pd Pd6 1 0.83375867 0.66751733 0.75000031 1 Pd Pd7 1 0.33248311 0.16624162 0.75000031 1 " Ru2InHf,agm001121781,0.2843315250796591,213.6674012837506,197.11359259659892,0.0548918595690639,"# generated using pymatgen data_HfInRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21132618 _cell_length_b 3.21132618 _cell_length_c 6.34436343 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInRu2 _chemical_formula_sum 'Hf1 In1 Ru2' _cell_volume 65.42698266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 In In1 1 0.50000000 0.50000000 0.50000010 1 Ru Ru2 1 0.00000000 0.00000000 0.75276533 1 Ru Ru3 1 0.00000000 0.00000000 0.24723492 1 " Ir2ReRu,subst1448631,0.6064326032788123,222.29091081008755,209.7645388421216,5.0863720691273295,"# generated using pymatgen data_ReIr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02115490 _cell_length_b 4.69470648 _cell_length_c 2.69720408 _cell_angle_alpha 90.00165587 _cell_angle_beta 63.38454376 _cell_angle_gamma 120.82436190 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReIr2Ru _chemical_formula_sum 'Re1 Ir2 Ru1' _cell_volume 55.85819151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 0.50000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " H2RhTa2,agm002925609,0.4170992671549205,485.873089531078,187.9023522476356,1.0120017654691509,"# generated using pymatgen data_Ta2H2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70420843 _cell_length_b 6.70420843 _cell_length_c 6.70420843 _cell_angle_alpha 35.42332903 _cell_angle_beta 24.84524956 _cell_angle_gamma 24.84524956 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2H2Rh _chemical_formula_sum 'Ta2 H2 Rh1' _cell_volume 53.13472194 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64679730 0.64679730 1 Ta Ta1 1 0.00000000 0.35320274 0.35320274 1 H H2 1 0.50000000 0.75000005 0.25000005 1 H H3 1 0.50000000 0.25000005 0.75000005 1 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 " GeMo6Re,subst74072,0.8366113485521929,233.220014107305,207.3445449614849,11.116170522451796,"# generated using pymatgen data_ReGeMo6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94570139 _cell_length_b 4.94570139 _cell_length_c 4.94570139 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReGeMo6 _chemical_formula_sum 'Re1 Ge1 Mo6' _cell_volume 120.97166936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.50000000 0.75306366 1 Mo Mo3 1 0.50000000 0.24693634 0.00000000 1 Mo Mo4 1 0.75306366 0.00000000 0.50000000 1 Mo Mo5 1 0.00000000 0.50000000 0.24693634 1 Mo Mo6 1 0.50000000 0.75306366 0.00000000 1 Mo Mo7 1 0.24693634 0.00000000 0.50000000 1 " AlNi2Zr,agm002327035,0.3286821266759681,261.8540658248021,225.80885326908424,0.2503196706414014,"# generated using pymatgen data_ZrAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06391004 _cell_length_b 4.06390861 _cell_length_c 7.97423272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlNi2 _chemical_formula_sum 'Zr2 Al2 Ni4' _cell_volume 114.05320811 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999997 1 Zr Zr1 1 0.66666672 0.33333345 0.74999997 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 0.91567648 1 Ni Ni5 1 0.66666672 0.33333345 0.08432347 1 Ni Ni6 1 0.66666672 0.33333345 0.41567653 1 Ni Ni7 1 0.33333351 0.66666701 0.58432342 1 " NiZn2Pt,agm003626059,0.1323413213295528,204.0490110953189,174.88479292908568,9.440332926198736e-20,"# generated using pymatgen data_Zn2NiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82996503 _cell_length_b 3.82996503 _cell_length_c 3.49671977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2NiPt _chemical_formula_sum 'Zn2 Ni1 Pt1' _cell_volume 51.29209583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " CrTa2Ti,subst1277463,1.1079662596285134,216.23705529583583,175.67986661025483,15.31116955956492,"# generated using pymatgen data_Ta2TiCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13538091 _cell_length_b 4.45124087 _cell_length_c 4.45124087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiCr _chemical_formula_sum 'Ta2 Ti1 Cr1' _cell_volume 62.12301176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Ti Ti1 1 0.50000000 0.00000000 0.00000000 1 Ta Ta2 1 0.00000000 0.00000000 0.50000000 1 Ta Ta3 1 0.00000000 0.50000000 0.00000000 1 " Ti,agm003160753,0.5793215666596803,258.48463781591425,238.5062748749512,5.018466840489012,"# generated using pymatgen data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51718101 _cell_length_b 4.51717943 _cell_length_c 2.79984365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti3 _cell_volume 49.47652576 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.33333351 0.66666701 0.50000000 1 Ti Ti2 1 0.66666672 0.33333345 0.50000000 1 " TiNi2In,agm002322445,0.475856910815325,177.67388600049085,137.51736399214485,1.392820360725108,"# generated using pymatgen data_TiInNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27056318 _cell_length_b 4.27056318 _cell_length_c 4.27056318 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInNi2 _chemical_formula_sum 'Ti1 In1 Ni2' _cell_volume 55.07321827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " ZnRh2Cd,agm002193780,0.2339265544094921,175.07244527214092,148.84380099185367,0.002689635060163,"# generated using pymatgen data_ZnCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03492390 _cell_length_b 3.03492390 _cell_length_c 6.32902422 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdRh2 _chemical_formula_sum 'Zn1 Cd1 Rh2' _cell_volume 58.29514248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.00000000 0.00000000 0.49999990 1 Rh Rh2 1 0.50000000 0.50000000 0.22438379 1 Rh Rh3 1 0.50000000 0.50000000 0.77561597 1 " H2Nb,agm002153106,0.474629350950824,592.1229354660684,253.1174916691511,2.5397858645790947,"# generated using pymatgen data_NbH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19575141 _cell_length_b 3.19575141 _cell_length_c 3.19575141 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbH2 _chemical_formula_sum 'Nb1 H2' _cell_volume 23.07830832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 H H2 1 -0.75000000 2.25000000 -0.75000000 1 " BeNbAu,agm001837833,0.2351510153599955,345.99857218119666,246.00478875502043,0.0048754066628277,"# generated using pymatgen data_BeNbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64646675 _cell_length_b 5.64646675 _cell_length_c 5.64646675 _cell_angle_alpha 41.42982166 _cell_angle_beta 28.96882305 _cell_angle_gamma 28.96882305 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbAu _chemical_formula_sum 'Be1 Nb1 Au1' _cell_volume 42.13571820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67420988 0.67420988 1 Nb Nb1 1 0.00000000 0.01596692 0.01596692 1 Au Au2 1 0.00000000 0.30982334 0.30982334 1 " PSY2,agm003613674,0.2584269312605131,291.9509534170038,249.16117382159703,0.0213475130299539,"# generated using pymatgen data_Y2PS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91542873 _cell_length_b 3.91542873 _cell_length_c 5.51698004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2PS _chemical_formula_sum 'Y2 P1 S1' _cell_volume 84.57851575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Y Y1 1 0.50000000 0.50000000 0.00000000 1 P P2 1 0.00000000 0.00000000 0.00000000 1 S S3 1 0.50000000 0.50000000 0.49999986 1 " Ru2Tc6Zr4,subst94960,0.8290590544763128,210.67659222341624,185.01626369271145,9.746382789268846,"# generated using pymatgen data_Zr2Tc3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09476369 _cell_length_b 5.09476705 _cell_length_c 8.80685335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999434 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Tc3Ru _chemical_formula_sum 'Zr4 Tc6 Ru2' _cell_volume 197.97018892 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333303 0.66666706 0.43501854 1 Zr Zr1 1 0.66666597 0.33333394 0.56498146 1 Zr Zr2 1 0.66666797 0.33333394 0.93501854 1 Zr Zr3 1 0.33333403 0.66666806 0.06498146 1 Tc Tc4 1 0.17082158 0.34164316 0.75000000 1 Tc Tc5 1 0.17082178 0.82917871 0.75000000 1 Tc Tc6 1 0.34164207 0.17082229 0.25000000 1 Tc Tc7 1 0.82917742 0.65835384 0.25000000 1 Tc Tc8 1 0.65835793 0.82917971 0.75000000 1 Tc Tc9 1 0.82917922 0.17082229 0.25000000 1 Ru Ru10 1 1.00000000 0.99999900 1.00000000 1 Ru Ru11 1 0.99999900 0.99999900 0.50000000 1 " CCaRh3,agm002139882,0.2516083067904216,297.49700625058495,205.99713630164888,0.0120728925194919,"# generated using pymatgen data_CaRh3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10570075 _cell_length_b 4.10570075 _cell_length_c 4.10570075 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaRh3C _chemical_formula_sum 'Ca1 Rh3 C1' _cell_volume 69.20888862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 C C4 1 0.50000000 0.50000000 0.50000000 1 " Ti2RhTa,agm001116209,0.5708559115615203,213.45576595315052,163.62584524443304,3.2947638141462705,"# generated using pymatgen data_TaTi2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08186562 _cell_length_b 3.08186562 _cell_length_c 6.57421416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Rh _chemical_formula_sum 'Ta1 Ti2 Rh1' _cell_volume 62.44120038 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ti Ti1 1 0.00000000 0.00000000 0.76456298 1 Ti Ti2 1 0.00000000 0.00000000 0.23543711 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Pd2InHf,agm002306991,0.8780612066164354,103.03341554736797,69.41014736454962,4.1291840602136896,"# generated using pymatgen data_HfInPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59732342 _cell_length_b 4.59732342 _cell_length_c 4.59732342 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInPd2 _chemical_formula_sum 'Hf1 In1 Pd2' _cell_volume 68.70687137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 0.75000000 0.75000000 0.75000000 1 Pd Pd3 1 0.25000000 0.25000000 0.25000000 1 " La3Tl,agm001828849,2.7422733669364923,62.38532904516856,47.588143673620976,10.872230230308856,"# generated using pymatgen data_La3Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96709541 _cell_length_b 4.96709541 _cell_length_c 4.96709541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Tl _chemical_formula_sum 'La3 Tl1' _cell_volume 122.54836061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl3 1 0.50000000 0.50000000 0.50000000 1 " Zr2RhOs,agm003192866,0.5315752955574264,177.50124890485216,156.67726615075884,2.457732219709229,"# generated using pymatgen data_Zr2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60837412 _cell_length_b 4.60837412 _cell_length_c 3.23705101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2OsRh _chemical_formula_sum 'Zr2 Os1 Rh1' _cell_volume 68.74561488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Ti2FeRe,agm001116746,0.3466045494977836,283.7232766199415,247.06126846464224,0.4141242724698462,"# generated using pymatgen data_Ti2FeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00965304 _cell_length_b 3.00965304 _cell_length_c 6.03141993 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2FeRe _chemical_formula_sum 'Ti2 Fe1 Re1' _cell_volume 54.63267055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75943943 1 Ti Ti1 1 0.00000000 0.00000000 0.24056082 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.50000010 1 " Nb3Ni,subst33660,0.5166979600764586,223.05800911254187,206.2843386717172,2.908300399822215,"# generated using pymatgen data_Nb3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46834544 _cell_length_b 4.46834544 _cell_length_c 4.46834544 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ni _chemical_formula_sum 'Nb3 Ni1' _cell_volume 63.08487159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.25000000 0.25000000 0.25000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " CZr2Sb,agm002259020,0.466503082069968,340.07490895763414,222.6468634198729,2.069714849596012,"# generated using pymatgen data_Zr2SbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40277826 _cell_length_b 3.40277707 _cell_length_c 13.95936697 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2SbC _chemical_formula_sum 'Zr4 Sb2 C2' _cell_volume 139.97918213 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58759041 1 Zr Zr1 1 0.33333351 0.66666701 0.08759044 1 Zr Zr2 1 0.33333351 0.66666701 0.41240954 1 Zr Zr3 1 0.66666672 0.33333345 0.91240952 1 Sb Sb4 1 0.33333351 0.66666701 0.74999995 1 Sb Sb5 1 0.66666672 0.33333345 0.24999998 1 C C6 1 0.00000000 0.00000000 0.49999998 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " Zn4TcHf,agm001188188,0.2305386610575813,230.7255066101144,214.09928652202188,0.0029712540854163,"# generated using pymatgen data_HfZn4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93260534 _cell_length_b 4.93260534 _cell_length_c 4.93260534 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZn4Tc _chemical_formula_sum 'Hf1 Zn4 Tc1' _cell_volume 84.86216515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.87761060 1.62587020 -0.37412980 1 Zn Zn2 1 -0.37412980 1.12238940 -0.37412980 1 Zn Zn3 1 -0.37412980 1.62587020 -0.87761060 1 Zn Zn4 1 -0.37412980 1.62587020 -0.37412980 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " SiVFeTc,agm001307759,0.2241187195678373,319.5982221078561,292.4931430351228,0.0023628989655235,"# generated using pymatgen data_VFeSiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06697260 _cell_length_b 4.06697260 _cell_length_c 4.06697260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeSiTc _chemical_formula_sum 'V1 Fe1 Si1 Tc1' _cell_volume 47.56623113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 -0.75000000 2.25000000 -0.75000000 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " YZrLu2,agm001231613,0.5674649241779858,145.13201624962568,132.37345856590284,2.604187012614693,"# generated using pymatgen data_YLu2Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72732257 _cell_length_b 4.72732257 _cell_length_c 4.71340060 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLu2Zr _chemical_formula_sum 'Y1 Lu2 Zr1' _cell_volume 105.33309077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Lu Lu1 1 0.50000000 0.00000000 0.00000000 1 Lu Lu2 1 0.00000000 0.50000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.50000010 1 " LiAl2,agm003157867,0.4137915476717414,323.4782346435857,288.75766118001,1.4859457372865283,"# generated using pymatgen data_LiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61870750 _cell_length_b 6.61870750 _cell_length_c 6.61870750 _cell_angle_alpha 34.73050765 _cell_angle_beta 24.36714409 _cell_angle_gamma 24.36714409 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2 _chemical_formula_sum 'Li1 Al2' _cell_volume 49.30239539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.66946196 0.66946196 1 Al Al2 1 0.00000000 0.33053788 0.33053788 1 " V4ZrW,agm001186817,0.708476127340406,247.67944656758036,186.56804209251567,6.956909868026007,"# generated using pymatgen data_ZrV4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01189248 _cell_length_b 5.01189248 _cell_length_c 5.01189248 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrV4W _chemical_formula_sum 'Zr1 V4 W1' _cell_volume 89.02054276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.37495610 0.87513170 0.37495610 1 V V2 1 0.37495610 0.37495610 0.87513170 1 V V3 1 0.37495610 0.37495610 0.37495610 1 V V4 1 0.87513170 0.37495610 0.37495610 1 W W5 1 0.75000000 0.75000000 0.75000000 1 " LiBe4Pd,agm001178472,0.4067816369917578,588.0313129694856,478.0734697319117,2.24250261503463,"# generated using pymatgen data_LiBe4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30977887 _cell_length_b 4.30977887 _cell_length_c 4.30977887 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBe4Pd _chemical_formula_sum 'Li1 Be4 Pd1' _cell_volume 56.60437039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.87622430 1.62540810 -0.37459190 1 Be Be2 1 -0.37459190 1.12377570 -0.37459190 1 Be Be3 1 -0.37459190 1.62540810 -0.87622430 1 Be Be4 1 -0.37459190 1.62540810 -0.37459190 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " TiNbRuOs,agm001291359,0.8015834716172192,221.61043603479092,198.78196570913016,9.759562500553749,"# generated using pymatgen data_TiNbOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39114161 _cell_length_b 4.39114161 _cell_length_c 4.39114161 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbOsRu _chemical_formula_sum 'Ti1 Nb1 Os1 Ru1' _cell_volume 59.87111283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2TcRu,agm001115161,0.3455239769349578,301.6799109680243,275.1295078807816,0.4504093983620537,"# generated using pymatgen data_Ti2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05122996 _cell_length_b 3.05122996 _cell_length_c 6.13681677 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcRu _chemical_formula_sum 'Ti2 Tc1 Ru1' _cell_volume 57.13379046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74902703 1 Ti Ti1 1 0.00000000 0.00000000 0.25097292 1 Tc Tc2 1 0.50000000 0.50000000 0.49999995 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Cr3Os2Zn,subst194124,1.2090253946165057,194.0208673958197,121.25789860930335,12.1100898431243,"# generated using pymatgen data_ZnCr3Os2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64906706 _cell_length_b 2.64906706 _cell_length_c 10.82499642 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCr3Os2 _chemical_formula_sum 'Zn1 Cr3 Os2' _cell_volume 75.96502166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.00000000 0.66826637 1 Cr Cr2 1 0.00000000 0.00000000 0.33173363 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 Os Os4 1 0.50000000 0.50000000 0.83028275 1 Os Os5 1 0.50000000 0.50000000 0.16971725 1 " ScTiGe,agm002184889,0.3190571568389456,277.0865884438403,243.5307320262471,0.2100475770750572,"# generated using pymatgen data_ScTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85906871 _cell_length_b 3.85906871 _cell_length_c 7.25122484 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiGe _chemical_formula_sum 'Sc2 Ti2 Ge2' _cell_volume 107.98822308 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34426599 1 Sc Sc1 1 0.50000000 0.00000000 0.65573385 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 0.26301231 1 Ge Ge5 1 0.00000000 0.50000000 0.73698748 1 " LiAlCaSr,agm001382296,0.3460966949304764,197.3374644043081,159.2565377058429,0.2642145350481328,"# generated using pymatgen data_SrLiCaAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48283771 _cell_length_b 5.48283771 _cell_length_c 5.48283771 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiCaAl _chemical_formula_sum 'Sr1 Li1 Ca1 Al1' _cell_volume 116.54702084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 -0.75000000 2.25000000 -0.75000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 -0.25000000 0.75000000 -0.25000000 1 Al Al3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2RhOs,agm002190651,0.5497965198883971,225.15376122081912,194.2392065090092,3.4369080105097107,"# generated using pymatgen data_Ti2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33465991 _cell_length_b 4.33465991 _cell_length_c 4.33465991 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2OsRh _chemical_formula_sum 'Ti2 Os1 Rh1' _cell_volume 57.59039933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " OMgSc2Y,agm001615855,0.3399172083464524,289.1319467652784,234.3092632854754,0.3392746378948825,"# generated using pymatgen data_YMgSc2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47608246 _cell_length_b 4.47608246 _cell_length_c 4.73228447 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgSc2O _chemical_formula_sum 'Y1 Mg1 Sc2 O1' _cell_volume 94.81280610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 O O4 1 0.00000000 0.00000000 0.00000000 1 " TcRu2Re,agm003187123,0.5130058460875596,268.126501511349,253.00325882480945,3.468870792977292,"# generated using pymatgen data_ReTcRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71620046 _cell_length_b 4.30973823 _cell_length_c 4.70888389 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTcRu2 _chemical_formula_sum 'Re1 Tc1 Ru2' _cell_volume 55.12272691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 0.20968558 1 Tc Tc1 1 0.50000000 0.00000000 0.54207077 1 Ru Ru2 1 0.00000000 0.00000000 0.04448334 1 Ru Ru3 1 0.00000000 0.50000013 0.70376009 1 " ZnMo3,agm003261908,0.7174986049817602,231.83695069364643,207.7665300770667,7.9485372316613585,"# generated using pymatgen data_ZnMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90283583 _cell_length_b 4.90283583 _cell_length_c 4.90283583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnMo3 _chemical_formula_sum 'Zn2 Mo6' _cell_volume 117.85338318 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.00000000 0.25000000 0.50000000 1 Mo Mo3 1 0.00000000 0.75000000 0.50000000 1 Mo Mo4 1 0.25000000 0.50000000 0.00000000 1 Mo Mo5 1 0.50000000 0.00000000 0.25000000 1 Mo Mo6 1 0.50000000 0.00000000 0.75000000 1 Mo Mo7 1 0.75000000 0.50000000 0.00000000 1 " ScCuY2,agm003178134,0.5773416531895769,157.7176579572963,132.9117959610308,2.772172022124566,"# generated using pymatgen data_Y2ScCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40758954 _cell_length_b 3.40758954 _cell_length_c 8.25884527 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScCu _chemical_formula_sum 'Y2 Sc1 Cu1' _cell_volume 95.89895654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.29052731 1 Y Y1 1 0.00000000 0.00000000 0.70947257 1 Sc Sc2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.49999996 1 " BeGaNb,agm001267727,0.161206415267799,374.2504697655745,259.2532463293332,1.2442949503274158e-08,"# generated using pymatgen data_BeNbGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75171083 _cell_length_b 3.75170952 _cell_length_c 3.30831113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbGa _chemical_formula_sum 'Be1 Nb1 Ga1' _cell_volume 40.32696045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.66666672 0.33333345 0.50000011 1 Ga Ga2 1 0.33333351 0.66666701 0.00000000 1 " MgPd3,agm002161035,0.227832620032966,189.24488161548945,165.7386261577184,0.0018442747244685,"# generated using pymatgen data_MgPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75293078 _cell_length_b 4.75293078 _cell_length_c 4.75293078 _cell_angle_alpha 71.70219828 _cell_angle_beta 48.93019580 _cell_angle_gamma 48.93019580 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd3 _chemical_formula_sum 'Mg1 Pd3' _cell_volume 59.70515598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 -0.50000000 0.75000010 0.25000010 1 Pd Pd2 1 0.50000000 0.25000010 -0.24999990 1 Pd Pd3 1 0.00000000 0.50000020 0.50000020 1 " AsGeTi6,subst15516,1.1518697013970065,230.18136815812605,198.7714595661923,18.23306385097842,"# generated using pymatgen data_Ti6GeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97646763 _cell_length_b 4.97646763 _cell_length_c 4.97646763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6GeAs _chemical_formula_sum 'Ti6 Ge1 As1' _cell_volume 123.24336576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74861233 1 Ti Ti1 1 0.50000000 0.25138767 0.00000000 1 Ti Ti2 1 0.74861233 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.25138767 1 Ti Ti4 1 0.50000000 0.74861233 0.00000000 1 Ti Ti5 1 0.25138767 0.00000000 0.50000000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 As As7 1 0.00000000 0.00000000 0.00000000 1 " MoOs,subst30803,0.6739993294479827,220.68016063819448,202.38968045950745,6.610785141719517,"# generated using pymatgen data_MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75378774 _cell_length_b 2.75378774 _cell_length_c 4.44503467 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs _chemical_formula_sum 'Mo1 Os1' _cell_volume 29.19219215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666700 0.33333300 0.50000000 1 Os Os1 1 0.33333300 0.66666700 0.00000000 1 " NbRh2Pt,agm001217019,0.2617702478418883,234.4243121051597,219.26682903752837,0.0223521625375359,"# generated using pymatgen data_NbPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90837057 _cell_length_b 3.90837057 _cell_length_c 3.81879071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPtRh2 _chemical_formula_sum 'Nb1 Pt1 Rh2' _cell_volume 58.33340476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Pt Pt1 1 0.00000000 0.00000000 0.50000020 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " Sc3Nb,agm002184144,0.6460429282048837,196.44923524493683,170.80482032038628,4.9864136459146255,"# generated using pymatgen data_Sc3Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37762125 _cell_length_b 5.37762125 _cell_length_c 5.37762125 _cell_angle_alpha 70.50993113 _cell_angle_beta 48.17776402 _cell_angle_gamma 48.17776402 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Nb _chemical_formula_sum 'Sc3 Nb1' _cell_volume 84.62178202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Sc Sc1 1 0.50000000 0.25000005 0.75000005 1 Sc Sc2 1 1.00000000 0.50000005 0.50000005 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 " AlTi2W,agm001116175,0.4173665459707182,271.1936982085579,228.6057867447072,1.2328589477108507,"# generated using pymatgen data_Ti2AlW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22669137 _cell_length_b 3.22669137 _cell_length_c 6.05696111 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlW _chemical_formula_sum 'Ti2 Al1 W1' _cell_volume 63.06227576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76270439 1 Ti Ti1 1 0.00000000 0.00000000 0.23729551 1 Al Al2 1 0.50000000 0.50000000 0.49999995 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " NaP2Co2,agm002225188,0.2270818473531534,394.8247573233791,338.2294038558846,0.00353379428004,"# generated using pymatgen data_Na(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39686242 _cell_length_b 5.39686242 _cell_length_c 5.39686242 _cell_angle_alpha 58.18831700 _cell_angle_beta 40.22054420 _cell_angle_gamma 40.22054420 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na(CoP)2 _chemical_formula_sum 'Na1 Co2 P2' _cell_volume 64.95155010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.50000000 0.75000012 0.25000012 1 Co Co2 1 0.50000000 0.25000012 0.75000012 1 P P3 1 0.00000000 0.37416797 0.37416797 1 P P4 1 0.00000000 0.62583218 0.62583218 1 " NNaCa2,agm005121517,0.1702936188196799,283.69110056879293,180.88219204347104,2.1450574166378445e-07,"# generated using pymatgen data_NaCa2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.66942475 _cell_length_b 9.66942383 _cell_length_c 9.66942475 _cell_angle_alpha 21.27680203 _cell_angle_beta 21.27679592 _cell_angle_gamma 21.27680203 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCa2N _chemical_formula_sum 'Na1 Ca2 N1' _cell_volume 104.28087333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49968912 0.49969147 0.49968912 1 Ca Ca1 1 0.95631521 0.95631970 0.95631521 1 Ca Ca2 1 0.71050988 0.71051322 0.71050988 1 N N3 1 0.33346918 0.33347074 0.33346918 1 " CuMoPt2,agm001118662,0.2718592347257823,236.2218700632785,213.52881256049943,0.0352989102329418,"# generated using pymatgen data_CuMoPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74257413 _cell_length_b 2.74257413 _cell_length_c 7.46350410 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuMoPt2 _chemical_formula_sum 'Cu1 Mo1 Pt2' _cell_volume 56.13833459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000000 1 Pt Pt2 1 0.00000000 0.00000000 0.75728128 1 Pt Pt3 1 0.00000000 0.00000000 0.24271872 1 " AlZr6In,agm003769208,0.6104315431722056,185.4339657026869,164.38252043575378,4.073352164443786,"# generated using pymatgen data_Zr6AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52870112 _cell_length_b 5.52870112 _cell_length_c 5.52870112 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6AlIn _chemical_formula_sum 'Zr6 Al1 In1' _cell_volume 168.99324261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24751800 1 Zr Zr1 1 0.00000000 0.75248200 0.50000000 1 Zr Zr2 1 0.75248200 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.24751800 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.75248200 1 Zr Zr5 1 0.24751800 0.50000000 0.00000000 1 Al Al6 1 0.00000000 0.00000000 0.00000000 1 In In7 1 0.50000000 0.50000000 0.50000000 1 " HVTc2Pt,agm001627479,0.7410312246331034,315.95652981126887,218.6061068558543,9.092529699840927,"# generated using pymatgen data_VTc2HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84723155 _cell_length_b 3.84723155 _cell_length_c 3.88100639 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2HPt _chemical_formula_sum 'V1 Tc2 H1 Pt1' _cell_volume 57.44351532 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 0.50000000 0.50000000 0.50000020 1 " BeTi2Cr,agm001116427,0.8037302259133687,295.4273171580699,239.25437192716765,11.86407866469504,"# generated using pymatgen data_Ti2BeCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01027747 _cell_length_b 3.01027747 _cell_length_c 5.75248973 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2BeCr _chemical_formula_sum 'Ti2 Be1 Cr1' _cell_volume 52.12774131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75183139 1 Ti Ti1 1 0.00000000 0.00000000 0.24816876 1 Be Be2 1 0.50000000 0.50000000 0.50000005 1 Cr Cr3 1 0.50000000 0.50000000 0.00000000 1 " Rh3W,agm003264403,0.3327155414618321,270.01056871137735,251.6091542547694,0.307665058706793,"# generated using pymatgen data_Rh3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44050422 _cell_length_b 5.44050231 _cell_length_c 4.33129966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh3W _chemical_formula_sum 'Rh6 W2' _cell_volume 111.02658016 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83314543 0.16685465 0.24999994 1 Rh Rh1 1 0.16685480 0.83314581 0.74999994 1 Rh Rh2 1 0.83314558 0.66629116 0.24999994 1 Rh Rh3 1 0.16685465 0.33370930 0.74999994 1 Rh Rh4 1 0.33370923 0.16685465 0.24999994 1 Rh Rh5 1 0.66629100 0.83314581 0.74999994 1 W W6 1 0.33333351 0.66666701 0.24999994 1 W W7 1 0.66666672 0.33333345 0.74999994 1 " ZnRuRh6,agm003774423,0.3481891709285279,260.4724755925403,248.03320973548327,0.429575895392626,"# generated using pymatgen data_ZnRuRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77387277 _cell_length_b 3.77387277 _cell_length_c 7.56871695 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRuRh6 _chemical_formula_sum 'Zn1 Ru1 Rh6' _cell_volume 107.79454245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 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 0.25413379 1 Rh Rh5 1 0.50000000 0.00000000 0.74586636 1 Rh Rh6 1 0.00000000 0.50000000 0.25413379 1 Rh Rh7 1 0.00000000 0.50000000 0.74586636 1 " NbRu2Lu,agm001121623,0.2191323035442189,240.4666818630753,224.9503870232176,0.0011437657953101,"# generated using pymatgen data_LuNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18666387 _cell_length_b 3.18666387 _cell_length_c 6.53304653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuNbRu2 _chemical_formula_sum 'Lu1 Nb1 Ru2' _cell_volume 66.34195489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.77064968 1 Ru Ru3 1 0.00000000 0.00000000 0.22935041 1 " Ti2MoAg,agm001115568,0.4749813600004784,257.1406025606565,213.04975919893,2.1389442643964203,"# generated using pymatgen data_Ti2AgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18888906 _cell_length_b 3.18888906 _cell_length_c 6.29605965 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AgMo _chemical_formula_sum 'Ti2 Ag1 Mo1' _cell_volume 64.02471535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77383059 1 Ti Ti1 1 0.00000000 0.00000000 0.22616951 1 Ag Ag2 1 0.50000000 0.50000000 0.50000005 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " MoRu3,agm003164854,0.6490267088136958,240.83414997000028,231.5531454086643,6.822376109766902,"# generated using pymatgen data_MoRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81131365 _cell_length_b 3.81131365 _cell_length_c 3.81131365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu3 _chemical_formula_sum 'Mo1 Ru3' _cell_volume 55.36356776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " AlMoHf2,agm001197291,0.4527883748358274,211.5034993211564,175.03208274907712,1.417326364132635,"# generated using pymatgen data_Hf2AlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50786960 _cell_length_b 4.50786960 _cell_length_c 3.53528772 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2AlMo _chemical_formula_sum 'Hf2 Al1 Mo1' _cell_volume 71.84018717 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.50000000 1 " Nb2TaW,agm001216890,0.6835624672524616,209.9168100824823,165.9019756899852,5.646591652431828,"# generated using pymatgen data_TaNb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57471897 _cell_length_b 4.57471897 _cell_length_c 3.24678327 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2W _chemical_formula_sum 'Ta1 Nb2 W1' _cell_volume 67.94885470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.50000014 1 " W2OsPt,agm003192856,0.4200448776486237,199.7747586234958,187.2042425465077,1.0428823805196892,"# generated using pymatgen data_OsPtW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89646620 _cell_length_b 3.89646620 _cell_length_c 3.92062429 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPtW2 _chemical_formula_sum 'Os1 Pt1 W2' _cell_volume 59.52467756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Pt Pt1 1 0.00000000 0.00000000 0.50000010 1 W W2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.00000000 0.00000000 1 " AlCr4Mo,agm003199259,0.3973006334220192,364.6725425547572,337.13917101627646,1.3812106096451129,"# generated using pymatgen data_AlCr4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73138784 _cell_length_b 4.73138784 _cell_length_c 4.73138784 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr4Mo _chemical_formula_sum 'Al1 Cr4 Mo1' _cell_volume 74.89462497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37470980 1.62529020 -0.37470980 1 Cr Cr2 1 -0.37470980 1.62529020 -0.87587060 1 Cr Cr3 1 -0.37470980 1.12412940 -0.37470980 1 Cr Cr4 1 -0.87587060 1.62529020 -0.37470980 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " LiP2Co2Sr,agm002342717,0.2695532799961797,343.68438135279445,287.51412831920493,0.0428018494842005,"# generated using pymatgen data_SrLi(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84665845 _cell_length_b 3.84665710 _cell_length_c 6.82821495 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLi(CoP)2 _chemical_formula_sum 'Sr1 Li1 Co2 P2' _cell_volume 87.49935797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.49999994 1 Co Co2 1 0.33333351 0.66666701 0.62400520 1 Co Co3 1 0.66666672 0.33333345 0.37599475 1 P P4 1 0.33333351 0.66666701 0.30401954 1 P P5 1 0.66666672 0.33333345 0.69598040 1 " La3Mg,subst52864,1.43031126984442,86.59138492262684,66.98231038465481,8.18389834624771,"# generated using pymatgen data_La3Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66664201 _cell_length_b 6.66664201 _cell_length_c 6.83195603 _cell_angle_alpha 51.97372266 _cell_angle_beta 62.59525656 _cell_angle_gamma 32.81885202 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Mg _chemical_formula_sum 'La3 Mg1' _cell_volume 128.45716952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.90355210 0.42323204 0.48032006 1 La La1 1 0.43050704 0.42896479 1.00154325 1 La La2 1 0.66731791 0.82856828 0.83874964 1 Mg Mg3 1 0.16528894 -0.18076511 0.34605405 1 " Al5Co2Zr,agm002134226,0.17701798762348,358.2161294109204,317.5559809905246,2.370819655734397e-06,"# generated using pymatgen data_ZrAl5Co2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79409156 _cell_length_b 7.79409156 _cell_length_c 7.79409156 _cell_angle_alpha 42.00849616 _cell_angle_beta 29.36391654 _cell_angle_gamma 29.36391654 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Co2 _chemical_formula_sum 'Zr1 Al5 Co2' _cell_volume 113.57740821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 0.50000003 1 Al Al2 1 0.50000000 0.15016613 -0.34983387 1 Al Al3 1 -0.50000000 0.65016613 0.15016613 1 Al Al4 1 -0.50000000 0.84983387 0.34983387 1 Al Al5 1 0.50000000 0.34983387 -0.15016613 1 Co Co6 1 0.00000000 0.24075830 0.24075830 1 Co Co7 1 0.00000000 0.75924176 0.75924176 1 " Mo3Re,agm003165289,0.8102105503041409,240.4277829804373,223.5575578042456,11.20230233321858,"# generated using pymatgen data_ReMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17066964 _cell_length_b 5.17066964 _cell_length_c 5.17066964 _cell_angle_alpha 50.40025957 _cell_angle_beta 62.90613826 _cell_angle_gamma 35.11202353 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo3 _chemical_formula_sum 'Re1 Mo3' _cell_volume 60.58381515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000018 0.50000000 0.49999982 1 Mo Mo1 1 0.75234506 0.99999986 0.75234520 1 Mo Mo2 1 0.24765445 0.00000000 0.24765445 1 Mo Mo3 1 0.49999968 0.50000000 0.99999968 1 " CTi2Ga,agm005103648,0.2546560096581173,381.3510104864128,227.92006901383056,0.0159052798140421,"# generated using pymatgen data_Ti2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90826274 _cell_length_b 6.90826223 _cell_length_c 6.90826274 _cell_angle_alpha 25.43018661 _cell_angle_beta 25.43016424 _cell_angle_gamma 25.43018661 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaC _chemical_formula_sum 'Ti2 Ga1 C1' _cell_volume 53.51180811 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94366716 0.94367087 0.94366716 1 Ti Ti1 1 0.72360053 0.72360338 0.72360053 1 Ga Ga2 1 0.50018577 0.50018773 0.50018577 1 C C3 1 0.33251642 0.33251773 0.33251642 1 " IrTi5,subst2321827,1.1130877789516724,204.19186239862552,167.947588608496,14.724094849695907,"# generated using pymatgen data_Ti5Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01544881 _cell_length_b 3.01544881 _cell_length_c 10.49610297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Ir _chemical_formula_sum 'Ti5 Ir1' _cell_volume 95.44034574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65146058 1 Ti Ti1 1 0.50000000 0.50000000 0.82047109 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.17952891 1 Ti Ti4 1 0.00000000 0.00000000 0.34853942 1 Ir Ir5 1 0.50000000 0.50000000 0.50000000 1 " NiWPt2,agm003192828,0.3352226708737475,210.8140678207805,191.4681502077627,0.248574176380717,"# generated using pymatgen data_NiPt2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70684081 _cell_length_b 4.70684081 _cell_length_c 4.70684081 _cell_angle_alpha 69.33979978 _cell_angle_beta 47.43606616 _cell_angle_gamma 47.43606616 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiPt2W _chemical_formula_sum 'Ni1 Pt2 W1' _cell_volume 55.50295353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 0.50000015 1 Pt Pt1 1 0.50000000 0.25000010 -0.24999990 1 Pt Pt2 1 -0.50000000 0.75000010 0.25000010 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " PYRh,agm002179189,0.9441598020289012,200.2643550250096,141.87419243887456,9.624304813394934,"# generated using pymatgen data_YPRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01538713 _cell_length_b 4.01538573 _cell_length_c 3.87988388 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPRh _chemical_formula_sum 'Y1 P1 Rh1' _cell_volume 54.17563402 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.66666672 0.33333345 0.50000021 1 Rh Rh2 1 0.33333351 0.66666701 0.50000021 1 " LiZn2Ru,agm003186590,0.1779058977578894,240.79015690329868,187.54051903393776,1.7400076294074187e-06,"# generated using pymatgen data_LiZn2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13661898 _cell_length_b 4.13661898 _cell_length_c 3.03658031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn2Ru _chemical_formula_sum 'Li1 Zn2 Ru1' _cell_volume 51.96079807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 Zn Zn1 1 0.50000000 0.00000000 0.49999986 1 Zn Zn2 1 0.00000000 0.50000000 0.49999986 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Be2NiPd,agm002138427,0.2574625424361607,401.24268465264953,294.01268634427754,0.0239334827289895,"# generated using pymatgen data_Be2NiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81637319 _cell_length_b 3.81637319 _cell_length_c 3.81637319 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiPd _chemical_formula_sum 'Be2 Ni1 Pd1' _cell_volume 39.30406868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 -0.50000000 1.50000000 -0.50000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " AlVMo,agm001841113,0.4505552898356016,286.8386684181595,252.9108790273937,1.9993219403458788,"# generated using pymatgen data_AlVMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85698992 _cell_length_b 4.85698992 _cell_length_c 4.85698992 _cell_angle_alpha 55.13538892 _cell_angle_beta 38.20345533 _cell_angle_gamma 38.20345533 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVMo _chemical_formula_sum 'Al1 V1 Mo1' _cell_volume 43.50836477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.61723083 0.61723083 1 V V1 1 0.00000000 0.29540260 0.29540260 1 Mo Mo2 1 0.00000000 0.93736579 0.93736579 1 " MoW3,agm003190795,0.3443853880918628,256.4779718470339,240.21018160794864,0.3835618806586526,"# generated using pymatgen data_MoW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21425520 _cell_length_b 5.21425357 _cell_length_c 5.21425520 _cell_angle_alpha 117.00498998 _cell_angle_beta 117.00502119 _cell_angle_gamma 117.00498998 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoW3 _chemical_formula_sum 'Mo1 W3' _cell_volume 62.47884022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.24999914 -0.24999914 -0.24999914 1 W W1 1 0.24999999 0.75000030 0.24999999 1 W W2 1 0.25000007 0.25000003 0.75000019 1 W W3 1 0.75000019 0.25000003 0.25000007 1 " Ti2CuOs,agm002190531,0.320762865164711,264.23708324261247,213.6044902271288,0.1930342637502401,"# generated using pymatgen data_Ti2CuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31333213 _cell_length_b 4.31333213 _cell_length_c 4.31333213 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuOs _chemical_formula_sum 'Ti2 Cu1 Os1' _cell_volume 56.74449069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ti Ti1 1 0.75000000 0.75000000 0.75000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " NiMo2Ru,agm003183202,0.4453758819357155,259.6982038885907,241.64094901180772,1.8066751135994648,"# generated using pymatgen data_NiMo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77299645 _cell_length_b 3.77299645 _cell_length_c 3.80009411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMo2Ru _chemical_formula_sum 'Ni1 Mo2 Ru1' _cell_volume 54.09624825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.50000020 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000020 1 " AlSc2Hf,agm001145485,0.4460886514894896,216.234822891243,176.79590036078832,1.3345027498479902,"# generated using pymatgen data_HfSc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18352268 _cell_length_b 3.18352268 _cell_length_c 8.15952143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSc2Al _chemical_formula_sum 'Hf1 Sc2 Al1' _cell_volume 82.69525352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.76627605 1 Sc Sc2 1 0.00000000 0.00000000 0.23372387 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " LiZnPd2,agm002691021,0.122267150256488,255.15947175933664,176.0969446295038,4.507077094073885e-33,"# generated using pymatgen data_LiZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19871184 _cell_length_b 4.19871184 _cell_length_c 4.19871184 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnPd2 _chemical_formula_sum 'Li1 Zn1 Pd2' _cell_volume 52.33993895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 0.75000000 0.75000000 0.75000000 1 Pd Pd3 1 0.25000000 0.25000000 0.25000000 1 " Ti2NbSn,agm002744567,0.3372367987831294,259.27777184065087,215.0130217767457,0.2927850842055422,"# generated using pymatgen data_Ti2NbSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61114580 _cell_length_b 4.61114580 _cell_length_c 4.61114580 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbSn _chemical_formula_sum 'Ti2 Nb1 Sn1' _cell_volume 69.32846205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 -0.50000000 1.50000000 -0.50000000 1 " BeTiNi2,agm001115638,0.5198758019697239,251.6947477163958,197.87379872634887,2.8637196706777326,"# generated using pymatgen data_TiBeNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60177118 _cell_length_b 2.60177118 _cell_length_c 6.32488233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeNi2 _chemical_formula_sum 'Ti1 Be1 Ni2' _cell_volume 42.81447756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Be Be1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.79333642 1 Ni Ni3 1 0.00000000 0.00000000 0.20666350 1 " NbMo2Hf,agm002713555,0.6815578582486357,212.58234168501767,183.37120179325348,6.178982017483356,"# generated using pymatgen data_HfNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57806824 _cell_length_b 4.57806824 _cell_length_c 4.57806824 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbMo2 _chemical_formula_sum 'Hf1 Nb1 Mo2' _cell_volume 67.84717795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Mo Mo2 1 0.75000000 0.75000000 0.75000000 1 Mo Mo3 1 0.25000000 0.25000000 0.25000000 1 " Ba2HgTl,agm002138301,0.5095970681166435,76.7120632878171,60.88028234132849,0.8161139919282027,"# generated using pymatgen data_Ba2TlHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86378814 _cell_length_b 5.86378814 _cell_length_c 5.86378814 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TlHg _chemical_formula_sum 'Ba2 Tl1 Hg1' _cell_volume 142.56726394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 " Cd2Nb2Ti2,subst2325827,0.6704820384090697,218.55643666820345,184.112163135036,5.948396702081934,"# generated using pymatgen data_TiNbCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58783738 _cell_length_b 4.29865617 _cell_length_c 7.25009854 _cell_angle_alpha 72.73256695 _cell_angle_beta 89.99998324 _cell_angle_gamma 90.00002671 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbCd _chemical_formula_sum 'Ti2 Nb2 Cd2' _cell_volume 106.77774827 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92805736 0.33310932 0.42989599 1 Ti Ti1 1 0.42804729 0.17580748 0.74339842 1 Nb Nb2 1 0.92805100 0.67855265 0.73788086 1 Nb Nb3 1 0.42805197 0.83035764 0.43541057 1 Cd Cd4 1 0.42804396 0.50425756 0.08703902 1 Cd Cd5 1 0.92804342 0.00465136 0.08625115 1 " Ti2RuRe,agm001115156,0.3516823271703543,290.257740096195,253.6639027419588,0.4728176310998774,"# generated using pymatgen data_Ti2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06108218 _cell_length_b 3.06108218 _cell_length_c 6.15935345 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReRu _chemical_formula_sum 'Ti2 Re1 Ru1' _cell_volume 57.71452240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75113344 1 Ti Ti1 1 0.00000000 0.00000000 0.24886676 1 Re Re2 1 0.50000000 0.50000000 0.50000005 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " NiZrHf2,agm001135512,0.5398165254477792,171.8748738400752,150.1769609649654,2.490693747879737,"# generated using pymatgen data_Hf2ZrNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15870903 _cell_length_b 3.15870903 _cell_length_c 7.41202761 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrNi _chemical_formula_sum 'Hf2 Zr1 Ni1' _cell_volume 73.95308094 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78838233 1 Hf Hf1 1 0.00000000 0.00000000 0.21161763 1 Zr Zr2 1 0.50000000 0.50000000 0.49999996 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " SiRe2,agm003283074,0.4381974448122778,284.6527807428666,243.244919452382,1.6829854469846257,"# generated using pymatgen data_Re2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17739448 _cell_length_b 5.17739448 _cell_length_c 5.17739448 _cell_angle_alpha 46.81806161 _cell_angle_beta 32.63122662 _cell_angle_gamma 32.63122662 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2Si _chemical_formula_sum 'Re2 Si1' _cell_volume 40.20513634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34157581 0.34157581 1 Re Re1 1 0.00000000 0.65842419 0.65842419 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 " TiVMoW,agm001293989,0.5678949259498804,278.6086275896971,244.94878505799056,4.835494687874496,"# generated using pymatgen data_TiVMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37885114 _cell_length_b 4.37885114 _cell_length_c 4.37885114 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVMoW _chemical_formula_sum 'Ti1 V1 Mo1 W1' _cell_volume 59.36979444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " AlTiOs2,agm002327192,0.3615031766204205,262.62784619156736,214.6334860138648,0.4857249684540032,"# generated using pymatgen data_TiAlOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28625499 _cell_length_b 4.28625499 _cell_length_c 4.28625499 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlOs2 _chemical_formula_sum 'Ti1 Al1 Os2' _cell_volume 55.68253696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Os Os2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " RhOs5,agm003204035,0.4682168823527667,245.05249298237484,231.812136040686,2.180874832549073,"# generated using pymatgen data_Os5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71194521 _cell_length_b 4.71194356 _cell_length_c 4.30351851 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os5Rh _chemical_formula_sum 'Os5 Rh1' _cell_volume 82.74744021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66472000 0.00000000 0.00000000 1 Os Os1 1 0.33528008 0.33528016 0.00000000 1 Os Os2 1 0.00000015 0.66472030 0.00000000 1 Os Os3 1 0.66666672 0.33333345 0.50000022 1 Os Os4 1 0.33333351 0.66666701 0.50000022 1 Rh Rh5 1 0.00000000 0.00000000 0.50000022 1 " Ir3Nb2V,subst744591,1.0614947922900604,172.6351877206534,73.60143935775652,6.089353643696708,"# generated using pymatgen data_Nb2VIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80538496 _cell_length_b 4.72593741 _cell_length_c 6.75904574 _cell_angle_alpha 87.57790896 _cell_angle_beta 90.00000017 _cell_angle_gamma 90.00000078 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VIr3 _chemical_formula_sum 'Nb2 V1 Ir3' _cell_volume 89.53186858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000053 0.32551057 0.33147952 1 Nb Nb1 1 0.00000047 0.67449043 0.66852048 1 V V2 1 0.00000000 1.00000000 0.00000000 1 Ir Ir3 1 0.50000000 0.50000000 1.00000000 1 Ir Ir4 1 0.49999952 0.83580282 0.32260163 1 Ir Ir5 1 0.49999948 0.16419618 0.67739837 1 " Hf4Ir2Tc6,subst604047,0.7377022125414516,204.1285609426133,164.49782765276248,6.746977893273756,"# generated using pymatgen data_Hf2Tc3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07655826 _cell_length_b 5.07655826 _cell_length_c 8.79226161 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Tc3Ir _chemical_formula_sum 'Hf4 Tc6 Ir2' _cell_volume 196.23206915 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666600 0.43168077 1 Hf Hf1 1 0.66666600 0.33333300 0.56831923 1 Hf Hf2 1 0.66666700 0.33333300 0.93168077 1 Hf Hf3 1 0.33333300 0.66666700 0.06831923 1 Tc Tc4 1 0.82800174 0.17199826 0.25000000 1 Tc Tc5 1 0.82800174 0.65600448 0.25000000 1 Tc Tc6 1 0.34399552 0.17199826 0.25000000 1 Tc Tc7 1 0.17199826 0.82800174 0.75000000 1 Tc Tc8 1 0.17199826 0.34399552 0.75000000 1 Tc Tc9 1 0.65600448 0.82800174 0.75000000 1 Ir Ir10 1 -0.00000000 0.00000100 0.50000000 1 Ir Ir11 1 1.00000000 0.00000000 0.00000000 1 " ZrLu,agm001417454,0.6137360815403803,152.14190867572935,136.17672184088497,3.428243943443845,"# generated using pymatgen data_LuZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28647040 _cell_length_b 5.15683685 _cell_length_c 5.81325345 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZr _chemical_formula_sum 'Lu2 Zr2' _cell_volume 98.52180832 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.09555133 1 Lu Lu1 1 0.50000000 0.00000000 0.90444878 1 Zr Zr2 1 0.50000000 0.50000000 0.57453959 1 Zr Zr3 1 0.00000000 0.00000000 0.42546053 1 " TiCo2In,agm002321920,0.2279657248281171,236.8701700510476,187.92851392823343,0.0021152382232692,"# generated using pymatgen data_TiInCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28775714 _cell_length_b 4.28775714 _cell_length_c 4.28775714 _cell_angle_alpha 85.70887795 _cell_angle_beta 57.49235713 _cell_angle_gamma 57.49235713 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInCo2 _chemical_formula_sum 'Ti1 In1 Co2' _cell_volume 53.46487028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.50000000 0.50000000 1 Co Co2 1 0.50000000 0.25000000 -0.25000000 1 Co Co3 1 -0.50000000 0.75000000 0.25000000 1 " TcTa2W,agm002743644,0.2353062999862469,244.33753321492568,224.5297024162169,0.0044976881796294,"# generated using pymatgen data_Ta2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49853264 _cell_length_b 4.49853264 _cell_length_c 4.49853264 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcW _chemical_formula_sum 'Ta2 Tc1 W1' _cell_volume 64.37209317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " Al5CoY,agm002134230,0.1948004197328369,331.6840489808589,292.3599898925023,7.33331772892398e-05,"# generated using pymatgen data_YAl5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15787497 _cell_length_b 4.15787497 _cell_length_c 6.82119763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl5Co _chemical_formula_sum 'Y1 Al5 Co1' _cell_volume 117.92434831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.31155875 1 Al Al2 1 0.00000000 0.50000000 0.68844106 1 Al Al3 1 0.50000000 0.00000000 0.31155875 1 Al Al4 1 0.50000000 0.00000000 0.68844106 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.49999988 1 " LiMg3Sc2,agm003438625,0.2703903051673353,235.30421777009528,178.22590857750512,0.0275850525995065,"# generated using pymatgen data_LiMg3Sc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44768106 _cell_length_b 3.44768106 _cell_length_c 11.02885245 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg3Sc2 _chemical_formula_sum 'Li1 Mg3 Sc2' _cell_volume 131.09450638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 0.00000000 0.00000000 0.65356206 1 Mg Mg3 1 0.00000000 0.00000000 0.34643800 1 Sc Sc4 1 0.50000000 0.50000000 0.83581244 1 Sc Sc5 1 0.50000000 0.50000000 0.16418762 1 " RhTa2Pt,agm003165877,0.4712178002095343,186.89237488409145,167.5847620886564,1.6232241839825463,"# generated using pymatgen data_Ta2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80726075 _cell_length_b 2.80726075 _cell_length_c 7.91998158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2PtRh _chemical_formula_sum 'Ta2 Pt1 Rh1' _cell_volume 62.41510106 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74239658 1 Ta Ta1 1 0.00000000 0.00000000 0.25760360 1 Pt Pt2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000007 1 " MgMoRu2,agm002696274,0.1406681164349279,262.792385833754,246.1057756455365,1.535708948572802e-14,"# generated using pymatgen data_MgMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32652626 _cell_length_b 4.32652626 _cell_length_c 4.32652626 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMoRu2 _chemical_formula_sum 'Mg1 Mo1 Ru2' _cell_volume 57.26681545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 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 " Zr2MoIn,agm003192411,0.6463822414248305,181.6653834918782,151.39826366885129,4.431497303759381,"# generated using pymatgen data_Zr2InMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44035301 _cell_length_b 3.44035301 _cell_length_c 6.70464940 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InMo _chemical_formula_sum 'Zr2 In1 Mo1' _cell_volume 79.35642384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72495220 1 Zr Zr1 1 0.00000000 0.00000000 0.27504775 1 In In2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " AlTi2Mo,agm001197807,0.4336744903011455,283.25016940397444,246.83556528710096,1.6217595402007885,"# generated using pymatgen data_Ti2AlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28374559 _cell_length_b 4.28374559 _cell_length_c 3.37230161 _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 61.88334086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.50000000 0.50000000 0.49999987 1 Mo Mo3 1 0.00000000 0.00000000 0.49999987 1 " VGaMo,agm001836398,0.3174425590221421,294.1653479838431,262.41924782911855,0.2165036835907748,"# generated using pymatgen data_VGaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74473920 _cell_length_b 4.74473920 _cell_length_c 4.74473920 _cell_angle_alpha 56.99541339 _cell_angle_beta 39.43433336 _cell_angle_gamma 39.43433336 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaMo _chemical_formula_sum 'V1 Ga1 Mo1' _cell_volume 42.74021922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94285794 0.94285794 1 Ga Ga1 1 0.00000000 0.61525882 0.61525882 1 Mo Mo2 1 0.00000000 0.29188232 0.29188232 1 " Mo6Rh2,subst1136546,3.704850095740956,112.41063893315253,65.94210224325369,20.704990198652197,"# generated using pymatgen data_Mo3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92840440 _cell_length_b 4.92840440 _cell_length_c 4.92840440 _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 119.70685172 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.25000000 1 Mo Mo3 1 0.00000000 0.50000000 0.75000000 1 Mo Mo4 1 0.50000000 0.75000000 0.00000000 1 Mo Mo5 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 " BScNiRu2,agm001618822,0.2778386338591737,287.51877173319286,218.61148195442848,0.0468881223837614,"# generated using pymatgen data_ScNiBRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09531406 _cell_length_b 4.09531406 _cell_length_c 3.80954714 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiBRu2 _chemical_formula_sum 'Sc1 Ni1 B1 Ru2' _cell_volume 63.89219022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.50000000 1 B B2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " LiP2YRu2,agm002386353,0.4107036738794498,314.08786526401,252.95937583289236,1.2512098654893344,"# generated using pymatgen data_LiY(PRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97297464 _cell_length_b 3.97297325 _cell_length_c 6.41875372 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY(PRu)2 _chemical_formula_sum 'Li1 Y1 P2 Ru2' _cell_volume 87.74305000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999988 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.33333351 0.66666701 0.27463809 1 P P3 1 0.66666672 0.33333345 0.72536166 1 Ru Ru4 1 0.33333351 0.66666701 0.64407553 1 Ru Ru5 1 0.66666672 0.33333345 0.35592422 1 " Al2ZnLu,agm001196646,0.2780992192422934,245.5357896361085,198.17736190488608,0.0429613147432269,"# generated using pymatgen data_LuAl2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12291806 _cell_length_b 4.12291806 _cell_length_c 4.12165232 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAl2Zn _chemical_formula_sum 'Lu1 Al2 Zn1' _cell_volume 70.06171453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 0.50000000 1 " ScCr4Nb,agm001184262,0.2672888471778154,322.52480123295425,294.06421467377106,0.0393471988233421,"# generated using pymatgen data_ScNbCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89280779 _cell_length_b 4.89280779 _cell_length_c 4.89280779 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbCr4 _chemical_formula_sum 'Sc1 Nb1 Cr4' _cell_volume 82.82462312 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 -0.87470800 1.62490280 -0.37509740 1 Cr Cr3 1 -0.37509740 1.12529220 -0.37509740 1 Cr Cr4 1 -0.37509740 1.62490280 -0.87470800 1 Cr Cr5 1 -0.37509740 1.62490280 -0.37509740 1 " Ti3In,agm002190760,0.5397095286149451,242.6829003095265,208.0475361538425,3.4493905290767324,"# generated using pymatgen data_Ti3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17956641 _cell_length_b 5.17956641 _cell_length_c 5.17956641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3In _chemical_formula_sum 'Ti6 In2' _cell_volume 138.95693187 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Ti Ti1 1 0.50000000 0.75000000 0.00000000 1 Ti Ti2 1 0.25000000 0.00000000 0.50000000 1 Ti Ti3 1 0.75000000 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.25000000 1 Ti Ti5 1 0.00000000 0.50000000 0.75000000 1 In In6 1 0.50000000 0.50000000 0.50000000 1 In In7 1 0.00000000 0.00000000 0.00000000 1 " Ni2Zn3Y,agm002295176,0.3187168789839227,207.2375234503148,188.4845517374023,0.1610231133826445,"# generated using pymatgen data_YZn3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07147455 _cell_length_b 5.07147278 _cell_length_c 3.97759299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZn3Ni2 _chemical_formula_sum 'Y1 Zn3 Ni2' _cell_volume 88.59705224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000012 0.50000023 0.49999987 1 Zn Zn2 1 0.00000012 0.50000023 0.49999987 1 Zn Zn3 1 0.50000000 0.00000000 0.49999987 1 Ni Ni4 1 0.66666672 0.33333345 0.00000000 1 Ni Ni5 1 0.33333351 0.66666701 0.00000000 1 " Ti6TlPb,agm003771457,0.634305215954633,223.1659033006152,175.25227438149534,4.871594131305794,"# generated using pymatgen data_Ti6TlPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87684787 _cell_length_b 5.87684581 _cell_length_c 4.75391741 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6TlPb _chemical_formula_sum 'Ti6 Tl1 Pb1' _cell_volume 142.19062340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99123054 0.49561548 0.00000000 1 Ti Ti1 1 0.50438480 0.00876961 0.00000000 1 Ti Ti2 1 0.50438494 0.49561548 0.00000000 1 Ti Ti3 1 0.34131394 0.17065708 0.49999988 1 Ti Ti4 1 0.82934321 0.65868641 0.49999988 1 Ti Ti5 1 0.82934314 0.17065708 0.49999988 1 Tl Tl6 1 0.33333351 0.66666701 0.49999988 1 Pb Pb7 1 0.00000000 0.00000000 0.00000000 1 " V3Tc2Ru,agm003436340,0.5043978768593302,287.21123978297044,267.2701746394895,3.4320665694405226,"# generated using pymatgen data_V3Tc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98252477 _cell_length_b 2.98252477 _cell_length_c 8.95858579 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Tc2Ru _chemical_formula_sum 'V3 Tc2 Ru1' _cell_volume 79.69068775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67063724 1 V V2 1 0.00000000 0.00000000 0.32936286 1 Tc Tc3 1 0.50000000 0.50000000 0.83229266 1 Tc Tc4 1 0.50000000 0.50000000 0.16770744 1 Ru Ru5 1 0.50000000 0.50000000 0.50000007 1 " Ti2VSn,agm001115375,0.6375576767612767,249.3978937359639,220.7419696070937,6.20700263275555,"# generated using pymatgen data_Ti2VSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29855416 _cell_length_b 3.29855416 _cell_length_c 6.06133736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VSn _chemical_formula_sum 'Ti2 V1 Sn1' _cell_volume 65.95013598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77640628 1 Ti Ti1 1 0.00000000 0.00000000 0.22359361 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Sn Sn3 1 0.50000000 0.50000000 0.49999995 1 " NbMo3,agm001830598,0.2776622498441899,287.7783209127781,270.73989846053604,0.0575771502568243,"# generated using pymatgen data_NbMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47403507 _cell_length_b 4.47403507 _cell_length_c 3.16211377 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo3 _chemical_formula_sum 'Nb1 Mo3' _cell_volume 63.29599915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.50000000 0.49999986 1 Mo Mo3 1 0.50000000 0.00000000 0.49999986 1 " HNiCu,agm001265006,0.1910675102042484,791.331933144319,406.61331238892143,5.517098236728815e-05,"# generated using pymatgen data_CuNiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58850683 _cell_length_b 2.58850592 _cell_length_c 4.11663442 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNiH _chemical_formula_sum 'Cu1 Ni1 H1' _cell_volume 23.88753631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.05110098 1 Ni Ni1 1 0.33333351 0.66666701 0.56790973 1 H H2 1 0.66666672 0.33333345 0.38098917 1 " LiMg2Rh,agm003174889,0.2385104697572578,293.00880468510945,219.49804703677577,0.0055475625041092,"# generated using pymatgen data_LiMg2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47825632 _cell_length_b 4.47825632 _cell_length_c 3.15627058 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Rh _chemical_formula_sum 'Li1 Mg2 Rh1' _cell_volume 63.29831094 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.50000000 0.00000000 0.49999986 1 Mg Mg2 1 0.00000000 0.50000000 0.49999986 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " LiNiZn2,agm003187778,0.3240096731535742,259.06259122517275,180.2980325286964,0.1776423452532045,"# generated using pymatgen data_LiZn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08061034 _cell_length_b 4.08061034 _cell_length_c 2.86234820 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn2Ni _chemical_formula_sum 'Li1 Zn2 Ni1' _cell_volume 47.66204975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.50000000 1 " CGaTa2,agm005117055,0.4029577003070325,382.51304279493456,217.77774511562131,0.9704852456506908,"# generated using pymatgen data_Ta2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03497330 _cell_length_b 7.03497303 _cell_length_c 7.03497330 _cell_angle_alpha 25.26021023 _cell_angle_beta 25.26022506 _cell_angle_gamma 25.26021023 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2GaC _chemical_formula_sum 'Ta2 Ga1 C1' _cell_volume 55.79527736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93928327 0.93928327 0.93928327 1 Ta Ta1 1 0.72707704 0.72707704 0.72707704 1 Ga Ga2 1 0.50065774 0.50065774 0.50065774 1 C C3 1 0.33295653 0.33295653 0.33295653 1 " CrTc,agm003163920,1.0076356565964817,257.2944007152561,220.97196784520096,16.577141159961666,"# generated using pymatgen data_CrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87552196 _cell_length_b 2.87552196 _cell_length_c 6.11895258 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc _chemical_formula_sum 'Cr2 Tc2' _cell_volume 50.59533381 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.10197195 1 Cr Cr1 1 0.00000000 0.50000000 0.89802829 1 Tc Tc2 1 0.50000000 0.00000000 0.64047149 1 Tc Tc3 1 0.00000000 0.50000000 0.35952875 1 " HMo3Os,subst1136288,0.9787070648680336,232.9175200564549,168.28824981007978,12.135516374704318,"# generated using pymatgen data_Mo3HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96010066 _cell_length_b 3.96010066 _cell_length_c 3.96010066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3HOs _chemical_formula_sum 'Mo3 H1 Os1' _cell_volume 62.10387187 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.50000000 1 Mo Mo3 1 0.50000000 0.00000000 0.00000000 1 Os Os4 1 0.50000000 0.50000000 0.50000000 1 " AlMn2Re,agm003169216,0.3806773820253791,285.9902755701588,234.2706977947057,0.7432776559492279,"# generated using pymatgen data_Mn2AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89888514 _cell_length_b 2.89888514 _cell_length_c 5.79345673 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2AlRe _chemical_formula_sum 'Mn2 Al1 Re1' _cell_volume 48.68551659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75468654 1 Mn Mn1 1 0.00000000 0.00000000 0.24531321 1 Al Al2 1 0.50000000 0.50000000 0.49999990 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " CrNb2Zr,subst1341886,1.0448216030118178,197.0313341017244,144.85599557645472,11.60984820226912,"# generated using pymatgen data_ZrNb2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11798611 _cell_length_b 3.11798611 _cell_length_c 6.98744659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Cr _chemical_formula_sum 'Zr1 Nb2 Cr1' _cell_volume 67.93081960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.78809594 1 Nb Nb2 1 0.00000000 0.00000000 0.21190406 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 " ScHf3,agm001190678,1.057313152024829,144.39478530956143,123.26199499495073,9.979404478578678,"# generated using pymatgen data_Hf3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43270369 _cell_length_b 4.43270369 _cell_length_c 4.43270369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Sc _chemical_formula_sum 'Hf3 Sc1' _cell_volume 87.09758292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " Ir5MoNb4,subst1397061,0.7362303789561516,195.9940743327485,167.75704390861063,6.835026272502557,"# generated using pymatgen data_Nb4MoIr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81657632 _cell_length_b 2.81657632 _cell_length_c 19.37027133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4MoIr5 _chemical_formula_sum 'Nb4 Mo1 Ir5' _cell_volume 153.66634128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19903317 1 Nb Nb1 1 0.00000000 0.00000000 0.39942946 1 Nb Nb2 1 0.00000000 0.00000000 0.60057054 1 Nb Nb3 1 0.00000000 0.00000000 0.80096683 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 Ir Ir5 1 0.50000000 0.50000000 0.09571377 1 Ir Ir6 1 0.50000000 0.50000000 0.29923880 1 Ir Ir7 1 0.50000000 0.50000000 0.50000000 1 Ir Ir8 1 0.50000000 0.50000000 0.70076120 1 Ir Ir9 1 0.50000000 0.50000000 0.90428623 1 " LiMg2Ni,agm003192647,0.208499881482622,286.262521746849,217.81492598402528,0.0003550206069032,"# generated using pymatgen data_LiMg2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08151054 _cell_length_b 3.08151054 _cell_length_c 7.11372563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Ni _chemical_formula_sum 'Li1 Mg2 Ni1' _cell_volume 67.54985579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Mg Mg1 1 0.00000000 0.00000000 0.78920719 1 Mg Mg2 1 0.00000000 0.00000000 0.21079263 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " Sc2NiRh,agm003193027,0.1927411660936276,230.6317828819685,189.12385167276068,3.401860913248976e-05,"# generated using pymatgen data_Sc2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49759669 _cell_length_b 4.49759669 _cell_length_c 3.12233956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiRh _chemical_formula_sum 'Sc2 Ni1 Rh1' _cell_volume 63.15985858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.49999986 1 Rh Rh3 1 0.50000000 0.50000000 0.49999986 1 " HLu,agm002216398,0.2879021395783721,570.3383663430882,155.0276585822753,0.0495270463835642,"# generated using pymatgen data_LuH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51498552 _cell_length_b 3.51498552 _cell_length_c 4.79254216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuH _chemical_formula_sum 'Lu2 H2' _cell_volume 59.21244890 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.00000000 1 Lu Lu1 1 0.50000000 0.00000000 0.49999985 1 H H2 1 0.00000000 0.00000000 0.24999993 1 H H3 1 0.00000000 0.00000000 0.74999978 1 " Cr4ZrNb,agm003202578,0.3296047964367637,316.7429234598199,288.4872693201262,0.3270626134540937,"# generated using pymatgen data_ZrNbCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92133863 _cell_length_b 4.92133863 _cell_length_c 4.92133863 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbCr4 _chemical_formula_sum 'Zr1 Nb1 Cr4' _cell_volume 84.28198412 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 -0.87418250 1.62472750 -0.37527250 1 Cr Cr3 1 -0.37527250 1.12581750 -0.37527250 1 Cr Cr4 1 -0.37527250 1.62472750 -0.37527250 1 Cr Cr5 1 -0.37527250 1.62472750 -0.87418250 1 " Mo2TcW,agm003183407,0.9343132285338028,224.15647587660592,206.02619184826784,13.549198895938355,"# generated using pymatgen data_TcMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41662040 _cell_length_b 4.41662040 _cell_length_c 3.10675679 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2W _chemical_formula_sum 'Tc1 Mo2 W1' _cell_volume 60.60206254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Mo Mo1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.50000028 1 " TcRu3,agm003185978,0.4784873773798112,292.28746377711553,281.7058207731147,2.9111520673712583,"# generated using pymatgen data_TcRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70093158 _cell_length_b 2.70093064 _cell_length_c 8.54247400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRu3 _chemical_formula_sum 'Tc1 Ru3' _cell_volume 53.96861364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 Ru Ru1 1 0.00000000 0.00000000 0.75043825 1 Ru Ru2 1 0.00000000 0.00000000 0.24956181 1 Ru Ru3 1 0.33333351 0.66666701 0.00000000 1 " OSc2ZrLa,agm001661634,0.6863820389430578,174.3880550205814,134.99036607303637,4.645605326845363,"# generated using pymatgen data_LaZrSc2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38739024 _cell_length_b 4.38739024 _cell_length_c 5.13695393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZrSc2O _chemical_formula_sum 'La1 Zr1 Sc2 O1' _cell_volume 98.88221832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000017 1 Zr Zr1 1 0.50000000 0.50000000 0.50000017 1 Sc Sc2 1 0.00000000 0.50000000 0.00000000 1 Sc Sc3 1 0.50000000 0.00000000 0.00000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " OSc3,agm002176891,0.5069717458327434,302.274301063367,258.53613782848606,3.392671441398759,"# generated using pymatgen data_Sc3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57209101 _cell_length_b 5.57208906 _cell_length_c 5.13567370 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3O _chemical_formula_sum 'Sc6 O2' _cell_volume 138.09064367 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000008 0.65021056 0.50000011 1 Sc Sc1 1 0.00000005 0.34978990 0.00000000 1 Sc Sc2 1 0.34978970 0.00000000 0.00000000 1 Sc Sc3 1 0.34978985 0.34978990 0.50000011 1 Sc Sc4 1 0.65021030 0.00000000 0.50000011 1 Sc Sc5 1 0.65021048 0.65021056 0.00000000 1 O O6 1 0.33333351 0.66666701 0.25000011 1 O O7 1 0.66666672 0.33333345 0.75000022 1 " Ni4ZrAg,agm003202325,0.1545889851563129,260.07831417294767,233.1237068018752,5.039912062096138e-10,"# generated using pymatgen data_ZrNi4Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77028472 _cell_length_b 4.77028472 _cell_length_c 4.77028472 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNi4Ag _chemical_formula_sum 'Zr1 Ni4 Ag1' _cell_volume 76.75698489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Ni Ni1 1 -0.37446400 1.62553600 -0.37446400 1 Ni Ni2 1 -0.37446400 1.62553600 -0.87660800 1 Ni Ni3 1 -0.37446400 1.12339200 -0.37446400 1 Ni Ni4 1 -0.87660800 1.62553600 -0.37446400 1 Ag Ag5 1 0.00000000 0.00000000 0.00000000 1 " AlTi2Re,agm001197816,0.1941494946959463,305.1432256607218,260.54756584858694,5.8934352996798094e-05,"# generated using pymatgen data_Ti2AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31498716 _cell_length_b 4.31498716 _cell_length_c 3.23471286 _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 60.22748813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.50000000 0.50000000 0.49999973 1 Re Re3 1 0.00000000 0.00000000 0.49999973 1 " ScZr,agm003185583,0.8093047679099951,184.4916287555212,166.83695900919977,8.353265010115345,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48573630 _cell_length_b 5.48573630 _cell_length_c 5.48573630 _cell_angle_alpha 70.65467679 _cell_angle_beta 48.26929105 _cell_angle_gamma 48.26929105 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc _chemical_formula_sum 'Zr2 Sc2' _cell_volume 90.06957248 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999990 0.24999990 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.50000000 0.24999990 -0.25000010 1 Sc Sc3 1 0.00000000 0.49999975 0.49999975 1 " SiMoOs,agm003159843,0.437967693296386,272.02213809853134,233.43281434763765,1.610845873766306,"# generated using pymatgen data_SiMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15519945 _cell_length_b 4.15519800 _cell_length_c 2.79854345 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMoOs _chemical_formula_sum 'Si1 Mo1 Os1' _cell_volume 41.84525651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.66666672 0.33333345 0.49999985 1 Os Os2 1 0.33333351 0.66666701 0.00000000 1 " Be3CoNi2,agm003437825,0.1491887475061396,463.91956585543056,372.0776184247373,3.139821834672067e-11,"# generated using pymatgen data_Be3CoNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57895359 _cell_length_b 2.57895359 _cell_length_c 7.70864960 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3CoNi2 _chemical_formula_sum 'Be3 Co1 Ni2' _cell_volume 51.27024105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.00000000 0.00000000 0.65838422 1 Be Be2 1 0.00000000 0.00000000 0.34161578 1 Co Co3 1 0.50000000 0.50000000 0.50000000 1 Ni Ni4 1 0.50000000 0.50000000 0.83295767 1 Ni Ni5 1 0.50000000 0.50000000 0.16704233 1 " LiMgRuSn,agm002158098,0.3016395095084384,233.1021876918927,173.59297809997864,0.0893896491594032,"# generated using pymatgen data_LiMgSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48822572 _cell_length_b 4.48822572 _cell_length_c 4.48822572 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgSnRu _chemical_formula_sum 'Li1 Mg1 Sn1 Ru1' _cell_volume 63.93064320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 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 " Hf4Nb6Re2,subst484505,0.46557984582373,210.0952189530933,180.8384488173256,1.6619485339154876,"# generated using pymatgen data_Hf2Nb3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49980507 _cell_length_b 5.49980507 _cell_length_c 8.56647314 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Nb3Re _chemical_formula_sum 'Hf4 Nb6 Re2' _cell_volume 224.40228920 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43845123 1 Hf Hf1 1 0.66666700 0.33333300 0.56154777 1 Hf Hf2 1 0.66666700 0.33333300 0.93845223 1 Hf Hf3 1 0.33333300 0.66666700 0.06154877 1 Nb Nb4 1 0.83114958 0.16885042 0.25000000 1 Nb Nb5 1 0.83114958 0.66230016 0.25000000 1 Nb Nb6 1 0.33769984 0.16885042 0.25000000 1 Nb Nb7 1 0.16885042 0.83114958 0.75000000 1 Nb Nb8 1 0.16885042 0.33769984 0.75000000 1 Nb Nb9 1 0.66230016 0.83114958 0.75000000 1 Re Re10 1 0.00000000 1.00000000 0.50000000 1 Re Re11 1 1.00000000 1.00000000 1.00000000 1 " MgNi2In,agm002700007,0.2378250130039737,190.29943693534108,142.44586571246353,0.0034292892128996,"# generated using pymatgen data_MgInNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31569922 _cell_length_b 4.31569922 _cell_length_c 4.31569922 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgInNi2 _chemical_formula_sum 'Mg1 In1 Ni2' _cell_volume 56.83796359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.50000000 0.50000000 0.50000000 1 Ni Ni2 1 0.75000000 0.75000000 0.75000000 1 Ni Ni3 1 0.25000000 0.25000000 0.25000000 1 " SiTiTcRu,agm001291060,0.3293649974387919,309.72661228852445,280.29027170096344,0.3159074669083849,"# generated using pymatgen data_TiSiTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22543088 _cell_length_b 4.22543088 _cell_length_c 4.22543088 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSiTcRu _chemical_formula_sum 'Ti1 Si1 Tc1 Ru1' _cell_volume 53.34552674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " Tc3Pd,agm003263783,0.3434982350824791,288.8456089382356,270.2800868288476,0.4233021613333066,"# generated using pymatgen data_Tc3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46149191 _cell_length_b 5.46149000 _cell_length_c 4.34314768 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Pd _chemical_formula_sum 'Tc6 Pd2' _cell_volume 112.19089584 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84072045 0.15927970 0.75000031 1 Tc Tc1 1 0.31855925 0.15927970 0.75000031 1 Tc Tc2 1 0.84072059 0.68144118 0.75000031 1 Tc Tc3 1 0.15927984 0.84072088 0.25000006 1 Tc Tc4 1 0.68144104 0.84072088 0.25000006 1 Tc Tc5 1 0.15927964 0.31855928 0.25000006 1 Pd Pd6 1 0.66666672 0.33333345 0.25000006 1 Pd Pd7 1 0.33333351 0.66666701 0.75000031 1 " MgTcPt6,agm003774398,0.3203716843467253,191.20321192894608,170.59680487612886,0.1524532020259554,"# generated using pymatgen data_MgTcPt6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89225342 _cell_length_b 3.89225342 _cell_length_c 7.84853440 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTcPt6 _chemical_formula_sum 'Mg1 Tc1 Pt6' _cell_volume 118.90244447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.50000010 1 Pt Pt2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000010 1 Pt Pt4 1 0.50000000 0.00000000 0.25750031 1 Pt Pt5 1 0.50000000 0.00000000 0.74249989 1 Pt Pt6 1 0.00000000 0.50000000 0.25750031 1 Pt Pt7 1 0.00000000 0.50000000 0.74249989 1 " PNiHf,agm002305607,0.681624710249229,220.8659634137747,162.61055543472153,5.50230315906463,"# generated using pymatgen data_HfNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71972683 _cell_length_b 3.71972553 _cell_length_c 3.53131523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNiP _chemical_formula_sum 'Hf1 Ni1 P1' _cell_volume 42.31448023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.33333351 0.66666701 0.50000011 1 P P2 1 0.66666672 0.33333345 0.50000011 1 " Ti3Mn2Cu,agm003435745,0.6334842120458071,261.4051588849286,211.11902240550344,5.8435165687934285,"# generated using pymatgen data_Ti3Mn2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96988960 _cell_length_b 2.96988960 _cell_length_c 8.92771386 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn2Cu _chemical_formula_sum 'Ti3 Mn2 Cu1' _cell_volume 78.74461698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68141654 1 Ti Ti2 1 0.00000000 0.00000000 0.31858333 1 Mn Mn3 1 0.50000000 0.50000000 0.83110154 1 Mn Mn4 1 0.50000000 0.50000000 0.16889829 1 Cu Cu5 1 0.50000000 0.50000000 0.49999993 1 " LiNi4Nb,agm001178751,0.2623131092945674,254.081092691352,204.2905423367093,0.021424302266884,"# generated using pymatgen data_LiNbNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65506425 _cell_length_b 4.65506425 _cell_length_c 4.65506425 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbNi4 _chemical_formula_sum 'Li1 Nb1 Ni4' _cell_volume 71.32832731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.87343490 1.62447830 -0.37552170 1 Ni Ni3 1 -0.37552170 1.12656510 -0.37552170 1 Ni Ni4 1 -0.37552170 1.62447830 -0.87343490 1 Ni Ni5 1 -0.37552170 1.62447830 -0.37552170 1 " ScCuZnIn,agm001341770,0.2996201466971924,193.63026178111943,151.15800008402388,0.0728565827418719,"# generated using pymatgen data_ScZnInCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55186408 _cell_length_b 4.55186408 _cell_length_c 4.55186408 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnInCu _chemical_formula_sum 'Sc1 Zn1 In1 Cu1' _cell_volume 66.68879319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.25000000 0.75000000 -0.25000000 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 -0.75000000 2.25000000 -0.75000000 1 " MgScRh2,agm002344063,0.1517252649930617,252.44085396958693,212.1522938981816,9.047589607204984e-11,"# generated using pymatgen data_MgScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42930995 _cell_length_b 4.42930995 _cell_length_c 4.42930995 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScRh2 _chemical_formula_sum 'Mg1 Sc1 Rh2' _cell_volume 61.44594381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 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 " CAlVNb,agm003262551,0.2905542369958987,478.3481507748808,363.0219715945914,0.1278618007786092,"# generated using pymatgen data_NbAlVC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00203077 _cell_length_b 3.00202972 _cell_length_c 13.42572704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlVC _chemical_formula_sum 'Nb2 Al2 V2 C2' _cell_volume 104.78485603 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.40598066 1 Nb Nb1 1 0.66666672 0.33333345 0.59401936 1 Al Al2 1 0.33333351 0.66666701 0.76391915 1 Al Al3 1 0.66666672 0.33333345 0.23608087 1 V V4 1 0.66666672 0.33333345 0.92096261 1 V V5 1 0.33333351 0.66666701 0.07903741 1 C C6 1 0.00000000 0.00000000 0.50000002 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " HMoRe,agm002080438,0.6439127739067629,480.27358908159727,262.1194686010625,7.630254762256152,"# generated using pymatgen data_ReMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82308844 _cell_length_b 2.82308745 _cell_length_c 4.59643685 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoH _chemical_formula_sum 'Re1 Mo1 H1' _cell_volume 31.72493155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.74637330 1 Mo Mo1 1 0.00000000 0.00000000 0.21619578 1 H H2 1 0.33333351 0.66666701 0.48123052 1 " CrIr2Mo,subst528124,0.5237881829411791,249.14928935562327,227.86442432204015,3.3825031653071247,"# generated using pymatgen data_CrMoIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69411075 _cell_length_b 3.77825789 _cell_length_c 5.38560002 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMoIr2 _chemical_formula_sum 'Cr1 Mo1 Ir2' _cell_volume 54.82026603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Mo Mo1 1 0.50000000 0.50000000 0.25000000 1 Ir Ir2 1 0.00000000 0.00000000 0.99148083 1 Ir Ir3 1 0.00000000 0.00000000 0.50851917 1 " Al3CuLa,agm003194266,0.196177814159626,286.74924846163395,226.8677781898564,7.050346401770779e-05,"# generated using pymatgen data_LaAl3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09025444 _cell_length_b 6.09025444 _cell_length_c 6.09025444 _cell_angle_alpha 59.20510241 _cell_angle_beta 40.88864742 _cell_angle_gamma 40.88864742 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl3Cu _chemical_formula_sum 'La1 Al3 Cu1' _cell_volume 95.85441701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99643521 0.99643521 1 Al Al1 1 0.00000000 0.40467892 0.40467892 1 Al Al2 1 -0.50000000 0.74598933 0.24598933 1 Al Al3 1 0.50000000 0.24598933 -0.25401067 1 Cu Cu4 1 0.00000000 0.63089649 0.63089649 1 " Co3NbZr4,subst438810,0.942364162544968,154.89277682994037,126.25736946205087,8.48958335553202,"# generated using pymatgen data_Zr4NbCo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19219032 _cell_length_b 3.19219032 _cell_length_c 12.95152692 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4NbCo3 _chemical_formula_sum 'Zr4 Nb1 Co3' _cell_volume 131.97708333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11777797 1 Zr Zr1 1 0.50000000 0.50000000 0.88222203 1 Zr Zr2 1 0.50000000 0.50000000 0.64491770 1 Zr Zr3 1 0.50000000 0.50000000 0.35508230 1 Nb Nb4 1 1.00000000 1.00000000 0.50000000 1 Co Co5 1 1.00000000 1.00000000 0.23316584 1 Co Co6 1 0.00000000 0.00000000 0.76683416 1 Co Co7 1 0.00000000 0.00000000 0.00000000 1 " B2Sc,agm002254727,0.2745362858459432,733.1712799390792,645.6339018428899,0.1201759787565401,"# generated using pymatgen data_ScB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12654140 _cell_length_b 3.12654031 _cell_length_c 3.48556841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScB2 _chemical_formula_sum 'Sc1 B2' _cell_volume 29.50749950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.66666672 0.33333345 0.50000009 1 B B2 1 0.33333351 0.66666701 0.50000009 1 " LiCu3,agm003163998,0.1890329417279208,311.95811588410965,243.1320090614504,2.303861676206016e-05,"# generated using pymatgen data_LiCu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58708546 _cell_length_b 2.58708546 _cell_length_c 7.22904115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu3 _chemical_formula_sum 'Li1 Cu3' _cell_volume 48.38405316 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.73242789 1 Cu Cu2 1 0.00000000 0.00000000 0.49999996 1 Cu Cu3 1 0.50000000 0.50000000 0.26757200 1 " AlRh2W,agm003169369,0.247077374230557,232.1287687253251,205.9734085477924,0.0091787445382428,"# generated using pymatgen data_AlRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80742426 _cell_length_b 2.80742426 _cell_length_c 6.98723823 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRh2W _chemical_formula_sum 'Al1 Rh2 W1' _cell_volume 55.07083340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999992 1 Rh Rh1 1 0.00000000 0.00000000 0.73172398 1 Rh Rh2 1 0.00000000 0.00000000 0.26827586 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " NCr,agm002102950,0.3069873367230655,648.9707638743471,582.2566981642815,0.3543764118539511,"# generated using pymatgen data_CrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64620249 _cell_length_b 2.64620156 _cell_length_c 2.57123557 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrN _chemical_formula_sum 'Cr1 N1' _cell_volume 15.59259665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.00000000 1 N N1 1 0.66666672 0.33333345 0.50000000 1 " Os,agm002232185,0.5013722787019378,234.81540430732252,225.0610177195712,2.8200618396496084,"# generated using pymatgen data_Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73305899 _cell_length_b 2.73305804 _cell_length_c 4.29194391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os _chemical_formula_sum Os2 _cell_volume 27.76402830 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.74999997 1 Os Os1 1 0.33333351 0.66666701 0.24999997 1 " Nb2MoRe,agm001216834,0.256033072450326,278.02758577501464,260.3498472120576,0.0195854878518288,"# generated using pymatgen data_Nb2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50226615 _cell_length_b 4.50226615 _cell_length_c 3.17945083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReMo _chemical_formula_sum 'Nb2 Re1 Mo1' _cell_volume 64.44874155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.49999972 1 Mo Mo3 1 0.00000000 0.00000000 0.49999972 1 " YRu2Hf,agm001120873,0.1458524947797795,210.74182910650669,187.6273025711524,1.3662104883597498e-12,"# generated using pymatgen data_YHfRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26271669 _cell_length_b 3.26271669 _cell_length_c 6.64224190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfRu2 _chemical_formula_sum 'Y1 Hf1 Ru2' _cell_volume 70.70879200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Hf Hf1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76955012 1 Ru Ru3 1 0.00000000 0.00000000 0.23044998 1 " HNi3Sb,agm002494198,0.3973584289698302,316.7198210713664,191.8401536970377,0.7889789026726743,"# generated using pymatgen data_Ni3SbH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73268320 _cell_length_b 3.73268320 _cell_length_c 3.73268320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3SbH _chemical_formula_sum 'Ni3 Sb1 H1' _cell_volume 52.00719104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.00000000 1 Ni Ni1 1 0.50000000 0.00000000 0.50000000 1 Ni Ni2 1 0.00000000 0.50000000 0.50000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.50000000 0.50000000 0.50000000 1 " ScNi4Pb,agm003199947,0.4024878537019629,203.29611592425027,160.3278977113523,0.7087386302644483,"# generated using pymatgen data_ScNi4Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86430314 _cell_length_b 4.86430314 _cell_length_c 4.86430314 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNi4Pb _chemical_formula_sum 'Sc1 Ni4 Pb1' _cell_volume 81.38547436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.37463710 1.62536290 -0.37463710 1 Ni Ni2 1 -0.37463710 1.62536290 -0.87608870 1 Ni Ni3 1 -0.37463710 1.12391130 -0.37463710 1 Ni Ni4 1 -0.87608870 1.62536290 -0.37463710 1 Pb Pb5 1 -0.75000000 2.25000000 -0.75000000 1 " AlCr,agm003189992,0.2756800350745608,372.215941487849,335.7729934987281,0.0656604873525489,"# generated using pymatgen data_AlCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96440415 _cell_length_b 2.96440415 _cell_length_c 5.81209972 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr _chemical_formula_sum 'Al2 Cr2' _cell_volume 51.07494209 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.14640396 1 Al Al1 1 0.00000000 0.50000000 0.85359588 1 Cr Cr2 1 0.50000000 0.00000000 0.60319918 1 Cr Cr3 1 0.00000000 0.50000000 0.39680067 1 " LiOZnY2,agm001620474,0.49388678567837,243.0840065866532,176.22961139051336,2.0876222994192264,"# generated using pymatgen data_LiY2ZnO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73820774 _cell_length_b 4.73820774 _cell_length_c 3.86814013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2ZnO _chemical_formula_sum 'Li1 Y2 Zn1 O1' _cell_volume 86.84211567 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999976 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.49999976 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Ir4La2,subst9202,0.4896376862595473,138.50216739972103,124.7979189064533,1.422624990596669,"# generated using pymatgen data_LaIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40347801 _cell_length_b 5.40347801 _cell_length_c 5.40347801 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIr2 _chemical_formula_sum 'La2 Ir4' _cell_volume 111.55914253 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.25000000 0.25000000 1 La La1 1 0.00000000 1.00000000 0.00000000 1 Ir Ir2 1 0.62500000 0.12500000 0.62500000 1 Ir Ir3 1 0.62500000 0.62500000 0.12500000 1 Ir Ir4 1 0.12500000 0.62500000 0.62500000 1 Ir Ir5 1 0.62500000 0.62500000 0.62500000 1 " CoGe3Sr,agm002144401,0.3366907059958175,218.67281636766432,189.19062995395856,0.2543011109372272,"# generated using pymatgen data_SrCoGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80087323 _cell_length_b 5.80087323 _cell_length_c 5.80087323 _cell_angle_alpha 63.50721757 _cell_angle_beta 43.69374735 _cell_angle_gamma 43.69374735 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCoGe3 _chemical_formula_sum 'Sr1 Co1 Ge3' _cell_volume 91.94013065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00608108 0.00608108 1 Co Co1 1 0.00000000 0.35091776 0.35091776 1 Ge Ge2 1 0.00000000 0.58207435 0.58207435 1 Ge Ge3 1 -0.50000000 0.75617631 0.25617631 1 Ge Ge4 1 0.50000000 0.25617631 -0.24382369 1 " YRu2Lu,agm002245869,0.3417988740975223,181.44061601820565,169.43692161115598,0.2556018396776215,"# generated using pymatgen data_YLuRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69562999 _cell_length_b 4.69562999 _cell_length_c 4.69562999 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLuRu2 _chemical_formula_sum 'Y1 Lu1 Ru2' _cell_volume 73.20935932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " AlNi2Hf,agm002250864,0.5578336829849642,175.43347940405886,130.63198109070177,2.4357132143585694,"# generated using pymatgen data_HfAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25846317 _cell_length_b 4.25846317 _cell_length_c 4.25846317 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlNi2 _chemical_formula_sum 'Hf1 Al1 Ni2' _cell_volume 54.60641775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " Ta2Re,agm002383529,0.1547320920352627,227.7764919217637,214.34161239145715,4.999518573846921e-10,"# generated using pymatgen data_Ta2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36921128 _cell_length_b 5.36921128 _cell_length_c 5.36921128 _cell_angle_alpha 49.57424553 _cell_angle_beta 34.48938875 _cell_angle_gamma 34.48938875 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Re _chemical_formula_sum 'Ta2 Re1' _cell_volume 49.40012737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66064910 0.66064910 1 Ta Ta1 1 0.00000000 0.33935109 0.33935109 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " NbPt,agm002166858,0.3663899222748421,228.67779060283385,209.3057256901487,0.5181455553274071,"# generated using pymatgen data_NbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78833578 _cell_length_b 2.78833578 _cell_length_c 4.08031396 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPt _chemical_formula_sum 'Nb1 Pt1' _cell_volume 31.72369205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 1 " MgGeRh2,agm001214143,0.375091307380109,174.3297901648403,133.24552775589476,0.3852203072159006,"# generated using pymatgen data_MgGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22394275 _cell_length_b 4.22394275 _cell_length_c 3.09647528 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGeRh2 _chemical_formula_sum 'Mg1 Ge1 Rh2' _cell_volume 55.24635928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 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 " La2LiRh,subst1954,1.3075425425682488,110.07217971544831,70.2129141974273,7.77565459386713,"# generated using pymatgen data_LiLa2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10569765 _cell_length_b 5.10569765 _cell_length_c 5.10569765 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa2Rh _chemical_formula_sum 'Li1 La2 Rh1' _cell_volume 94.11314386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 0.25000000 0.25000000 0.25000000 1 La La2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Sc2ZrRu3,agm003436235,0.2306209535783157,253.9606075388865,226.39108979599376,0.0031631278678917,"# generated using pymatgen data_ZrSc2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19614885 _cell_length_b 3.19614885 _cell_length_c 9.53152632 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Ru3 _chemical_formula_sum 'Zr1 Sc2 Ru3' _cell_volume 97.36804363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 Sc Sc1 1 0.50000000 0.50000000 0.83738765 1 Sc Sc2 1 0.50000000 0.50000000 0.16261239 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.66516719 1 Ru Ru5 1 0.00000000 0.00000000 0.33483288 1 " Al3SrPt,agm002251505,0.3832634152722844,266.7376416806627,193.48569174702536,0.6407548433957261,"# generated using pymatgen data_SrAl3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24779617 _cell_length_b 6.24779617 _cell_length_c 6.24779617 _cell_angle_alpha 58.62618787 _cell_angle_beta 40.50848985 _cell_angle_gamma 40.50848985 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl3Pt _chemical_formula_sum 'Sr1 Al3 Pt1' _cell_volume 101.94272538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.01139855 0.01139855 1 Al Al1 1 0.50000000 0.25724482 -0.24275518 1 Al Al2 1 -0.50000000 0.75724482 0.25724482 1 Al Al3 1 0.00000000 0.41080500 0.41080500 1 Pt Pt4 1 0.00000000 0.63948447 0.63948447 1 " LiSiCuPt,agm001295537,0.4618602689465962,245.3157761679523,150.40818584255368,1.3371572286533218,"# generated using pymatgen data_LiCuSiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09867167 _cell_length_b 4.09867167 _cell_length_c 4.09867167 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuSiPt _chemical_formula_sum 'Li1 Cu1 Si1 Pt1' _cell_volume 48.68715420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.75000000 2.25000000 -0.75000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " LiAlNi2,agm002342286,0.1385699394321225,335.1293244391059,244.03410934370703,1.430945932473098e-15,"# generated using pymatgen data_LiAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04910441 _cell_length_b 4.04910441 _cell_length_c 4.04910441 _cell_angle_alpha 84.31430866 _cell_angle_beta 56.66483932 _cell_angle_gamma 56.66483932 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlNi2 _chemical_formula_sum 'Li1 Al1 Ni2' _cell_volume 44.33689749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 0.49999994 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.50000000 0.74999994 0.24999994 1 Ni Ni3 1 0.50000000 0.24999994 -0.25000006 1 " HCrMn2Re,subst1101899,0.7466636161414362,328.3304587008572,246.4585158983427,10.415517740454995,"# generated using pymatgen data_Mn2CrReH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63433198 _cell_length_b 3.63433198 _cell_length_c 3.67204129 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CrReH _chemical_formula_sum 'Mn2 Cr1 Re1 H1' _cell_volume 48.50167604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 " Li2NiSb,agm002156485,0.2276765410740716,288.0502940177823,218.44563008362803,0.0024002994808603,"# generated using pymatgen data_Li2NiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28945876 _cell_length_b 4.28945876 _cell_length_c 4.28945876 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2NiSb _chemical_formula_sum 'Li2 Ni1 Sb1' _cell_volume 55.80749039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.25000000 0.25000000 1 Li Li1 1 1.00000000 0.00000000 1.00000000 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 Sb Sb3 1 0.75000000 0.75000000 0.75000000 1 " Be2NiAu,agm002138424,0.4584780431600037,303.4285066118237,171.01021607062154,1.4706076069882432,"# generated using pymatgen data_Be2NiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91131098 _cell_length_b 3.91131098 _cell_length_c 3.91131098 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiAu _chemical_formula_sum 'Be2 Ni1 Au1' _cell_volume 42.31087855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Be Be1 1 0.75000000 0.75000000 0.75000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " Zn3Zr5,agm003264881,0.6524715330430915,166.82011412701493,124.2331877322076,3.7406454488375296,"# generated using pymatgen data_Zr5Zn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26133078 _cell_length_b 3.26133078 _cell_length_c 14.48325363 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Zn3 _chemical_formula_sum 'Zr5 Zn3' _cell_volume 154.04791830 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.23619800 1 Zr Zr2 1 0.00000000 0.00000000 0.37995169 1 Zr Zr3 1 0.00000000 0.00000000 0.62004829 1 Zr Zr4 1 0.50000000 0.50000000 0.76380200 1 Zn Zn5 1 0.00000000 0.00000000 0.88355720 1 Zn Zn6 1 0.00000000 0.00000000 0.11644278 1 Zn Zn7 1 0.50000000 0.50000000 0.50000000 1 " Co2RuTa,agm003192075,0.3659672731376232,273.77810518205376,250.57178449379916,0.615532196600375,"# generated using pymatgen data_TaCo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69582495 _cell_length_b 3.69582495 _cell_length_c 3.66878630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCo2Ru _chemical_formula_sum 'Ta1 Co2 Ru1' _cell_volume 50.11239995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Nb2Te2Ti2,subst701843,0.6269857889100455,224.52765692131413,197.3522040867037,5.291832815019912,"# generated using pymatgen data_TiNbTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38083717 _cell_length_b 7.27712465 _cell_length_c 3.51446050 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbTe _chemical_formula_sum 'Ti2 Nb2 Te2' _cell_volume 112.04064280 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.48745245 0.50000000 1 Nb Nb1 1 0.50000000 0.51254755 0.00000000 1 Te Te2 1 0.00000000 0.79043519 0.00000000 1 Te Te3 1 0.50000000 0.20956481 0.50000000 1 Ti Ti4 1 0.00000000 0.16266338 0.00000000 1 Ti Ti5 1 0.50000000 0.83733662 0.50000000 1 " Al,agm002194984,0.467232067107006,326.8399827265244,274.8631392116936,2.5670701256154302,"# generated using pymatgen data_Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84067035 _cell_length_b 2.84066936 _cell_length_c 4.65972770 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al _chemical_formula_sum Al2 _cell_volume 32.56361749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.75000006 1 Al Al1 1 0.33333351 0.66666701 0.25000000 1 " HMnMoRe2,subst1127730,0.9994023563845842,259.02825933770407,177.8585341867347,13.302580996604757,"# generated using pymatgen data_MnRe2MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90184894 _cell_length_b 3.90184894 _cell_length_c 3.76471050 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnRe2MoH _chemical_formula_sum 'Mn1 Re2 Mo1 H1' _cell_volume 57.31555320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 Mn Mn3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TaV8,subst2274406,1.669755303278506,203.3166805281309,114.08758978616774,16.916769352419664,"# generated using pymatgen data_TaV8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99603162 _cell_length_b 6.54664006 _cell_length_c 6.54664006 _cell_angle_alpha 87.01216075 _cell_angle_beta 76.81044439 _cell_angle_gamma 76.81044439 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV8 _chemical_formula_sum 'Ta1 V8' _cell_volume 121.72022601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.32564317 0.00001141 0.34874190 1 V V2 1 0.67435683 -0.00001141 0.65125810 1 V V3 1 0.66164981 0.33830384 0.33830384 1 V V4 1 0.32564217 0.34874190 0.00001141 1 V V5 1 0.00000000 0.33829358 0.66170642 1 V V6 1 0.67435783 0.65125810 -0.00001141 1 V V7 1 0.33835019 0.66169616 0.66169616 1 V V8 1 0.00000000 0.66170642 0.33829358 1 " CCl2Ti2,agm002139904,0.1903849536232729,479.05987208169535,371.57898462787927,4.477416872217649e-05,"# generated using pymatgen data_Ti2CCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18871232 _cell_length_b 3.18871120 _cell_length_c 9.03450527 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CCl2 _chemical_formula_sum 'Ti2 C1 Cl2' _cell_volume 79.55463429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37999574 1 Ti Ti1 1 0.33333351 0.66666701 0.62000429 1 C C2 1 0.00000000 0.00000000 0.50000000 1 Cl Cl3 1 0.66666672 0.33333345 0.80348505 1 Cl Cl4 1 0.33333351 0.66666701 0.19651495 1 " TiIn2Hf,agm001228884,0.2730822884467039,209.6209477283093,176.9462092038453,0.0309047156423454,"# generated using pymatgen data_HfTiIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26489524 _cell_length_b 4.26489524 _cell_length_c 4.32358020 _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 78.64303332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ti Ti1 1 0.00000000 0.00000000 0.50000010 1 In In2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.00000000 0.00000000 1 " AlVZn2,agm001197933,0.1163892194501033,342.53549337018944,308.48249589334216,2.767185804762494e-53,"# generated using pymatgen data_AlVZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76112542 _cell_length_b 3.76112542 _cell_length_c 3.83075514 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVZn2 _chemical_formula_sum 'Al1 V1 Zn2' _cell_volume 54.19010897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000010 1 V V1 1 0.00000000 0.00000000 0.50000010 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " LiZrRh2,agm003187788,0.3769978497830734,190.94589566296884,152.59785800363133,0.4555268510450592,"# generated using pymatgen data_LiZrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12680275 _cell_length_b 4.12680275 _cell_length_c 3.44663137 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrRh2 _chemical_formula_sum 'Li1 Zr1 Rh2' _cell_volume 58.69785873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000024 1 Zr Zr1 1 0.50000000 0.50000000 0.50000024 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " CNb2In,agm005117832,0.2809272845014232,438.9353650397716,300.78721657312434,0.0732806517911758,"# generated using pymatgen data_Nb2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.43177484 _cell_length_b 7.43177636 _cell_length_c 7.43177484 _cell_angle_alpha 24.47063248 _cell_angle_beta 24.47060107 _cell_angle_gamma 24.47063248 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2InC _chemical_formula_sum 'Nb2 In1 C1' _cell_volume 61.92017131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94484257 0.94483871 0.94484257 1 Nb Nb1 1 0.72161246 0.72160951 0.72161246 1 In In2 1 0.50038122 0.50037917 0.50038122 1 C C3 1 0.33316629 0.33316493 0.33316629 1 " Zr2TcOs,agm003189789,0.2896486865236147,240.8981994784641,222.0558919948875,0.0755893791049408,"# generated using pymatgen data_Zr2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23996736 _cell_length_b 3.23996736 _cell_length_c 6.51779699 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcOs _chemical_formula_sum 'Zr2 Tc1 Os1' _cell_volume 68.41984726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74849166 1 Zr Zr1 1 0.00000000 0.00000000 0.25150859 1 Tc Tc2 1 0.50000000 0.50000000 0.50000010 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " ZnGeRh2,agm001232561,0.4010725745618247,180.9959017855755,155.16722255713086,0.671789195634677,"# generated using pymatgen data_ZnGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21430273 _cell_length_b 4.21430273 _cell_length_c 3.01201695 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGeRh2 _chemical_formula_sum 'Zn1 Ge1 Rh2' _cell_volume 53.49446757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Ge Ge1 1 0.00000000 0.00000000 0.50000028 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 " ScZr2In,agm003192443,0.5472096769035028,191.9721588633321,170.30808557691597,2.962536308435641,"# generated using pymatgen data_Zr2ScIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38761356 _cell_length_b 4.38761356 _cell_length_c 4.47310182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScIn _chemical_formula_sum 'Zr2 Sc1 In1' _cell_volume 86.11236618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc2 1 0.00000000 0.00000000 0.49999980 1 In In3 1 0.50000000 0.50000000 0.49999980 1 " TiMn4Re,agm001186283,0.8140376587871161,284.0280750363958,247.55754589666253,12.567978171050797,"# generated using pymatgen data_TiMn4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64952631 _cell_length_b 4.64952631 _cell_length_c 4.64952631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn4Re _chemical_formula_sum 'Ti1 Mn4 Re1' _cell_volume 71.07406107 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.86893420 1.62297820 -0.37702200 1 Mn Mn2 1 -0.37702200 1.13106600 -0.37702200 1 Mn Mn3 1 -0.37702200 1.62297820 -0.86893420 1 Mn Mn4 1 -0.37702200 1.62297820 -0.37702200 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " CrNbTi2,subst1305710,1.0853993497941914,225.0209085638959,177.4652422764594,15.028661243222576,"# generated using pymatgen data_Ti2NbCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00911359 _cell_length_b 3.00911359 _cell_length_c 6.74148998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbCr _chemical_formula_sum 'Ti2 Nb1 Cr1' _cell_volume 61.04260465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.00000000 0.00000000 0.78607201 1 Ti Ti3 1 0.00000000 0.00000000 0.21392799 1 " MoRu2Os,agm003183233,0.6447666100758755,232.4086938837971,221.6335972265461,6.414548159629241,"# generated using pymatgen data_MoOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82589512 _cell_length_b 3.82589512 _cell_length_c 3.81950205 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOsRu2 _chemical_formula_sum 'Mo1 Os1 Ru2' _cell_volume 55.90786007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Os Os1 1 0.00000000 0.00000000 0.49999980 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " HGeNb,agm001276663,0.2191328680447382,554.910869541199,337.5728074421543,0.0017181550092445,"# generated using pymatgen data_NbGeH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42305421 _cell_length_b 3.42305301 _cell_length_c 3.56697653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGeH _chemical_formula_sum 'Nb1 Ge1 H1' _cell_volume 36.19580457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ge Ge1 1 0.33333351 0.66666701 0.50000019 1 H H2 1 0.00000000 0.00000000 0.00000000 1 " AlNbRh2,agm001149807,0.391950392517689,233.80994208828272,206.9678471055017,0.7836007919397695,"# generated using pymatgen data_NbAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87727777 _cell_length_b 2.87727777 _cell_length_c 6.88726499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlRh2 _chemical_formula_sum 'Nb1 Al1 Rh2' _cell_volume 57.01778926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77517803 1 Rh Rh3 1 0.00000000 0.00000000 0.22482201 1 " TcRh2Cd,agm003175425,0.4039715277920164,229.53779015461456,210.0499052332216,0.9464917117949,"# generated using pymatgen data_CdTcRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78140145 _cell_length_b 2.78140145 _cell_length_c 7.65105685 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdTcRh2 _chemical_formula_sum 'Cd1 Tc1 Rh2' _cell_volume 59.19006007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.49999993 1 Tc Tc1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77207662 1 Rh Rh3 1 0.00000000 0.00000000 0.22792327 1 " SiCu3,agm001827811,0.2893577526621778,268.50288968915925,231.31704525694695,0.0779398388669826,"# generated using pymatgen data_Cu3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60612148 _cell_length_b 3.60612148 _cell_length_c 3.60612148 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Si _chemical_formula_sum 'Cu3 Si1' _cell_volume 46.89440803 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1 Cu Cu2 1 0.50000000 0.00000000 0.00000000 1 Si Si3 1 0.50000000 0.50000000 0.50000000 1 " NbMoTa2,agm001216980,0.6948351047140053,210.7463804809014,167.79156209501227,5.953047286472508,"# generated using pymatgen data_Ta2NbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56799525 _cell_length_b 4.56799525 _cell_length_c 3.23947605 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbMo _chemical_formula_sum 'Ta2 Nb1 Mo1' _cell_volume 67.59678816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.50000028 1 Mo Mo3 1 0.50000000 0.50000000 0.50000028 1 " VMo2W,agm001230260,0.2352879745264981,307.957187859452,281.0777571916635,0.0056229742556591,"# generated using pymatgen data_VMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37686067 _cell_length_b 4.37686067 _cell_length_c 3.09799888 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo2W _chemical_formula_sum 'V1 Mo2 W1' _cell_volume 59.34808384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " YZr7,subst180978,1.1891272238665476,154.58070297485423,137.6306939722213,13.153773647864073,"# generated using pymatgen data_YZr7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38723736 _cell_length_b 6.38723736 _cell_length_c 6.38723736 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr7 _chemical_formula_sum 'Y1 Zr7' _cell_volume 184.25707378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.00000000 1 Zr Zr5 1 0.50000000 0.00000000 0.00000000 1 Zr Zr6 1 0.00000000 0.00000000 0.50000000 1 Zr Zr7 1 0.50000000 0.50000000 0.50000000 1 " ZnZr3,agm003190895,0.5209865246768355,191.496013501689,171.12900019364494,2.4911168268944937,"# generated using pymatgen data_Zr3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34757963 _cell_length_b 5.34757963 _cell_length_c 5.34757963 _cell_angle_alpha 68.05547353 _cell_angle_beta 46.61838278 _cell_angle_gamma 46.61838278 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Zn _chemical_formula_sum 'Zr3 Zn1' _cell_volume 79.37440344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Zr Zr1 1 0.50000000 0.25000005 -0.24999995 1 Zr Zr2 1 0.00000000 0.50000005 0.50000005 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " CrTa2Os,agm002666807,0.1441432310014021,283.41449493433043,246.99530773204643,4.3305196005578573e-13,"# generated using pymatgen data_Ta2CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39886553 _cell_length_b 4.39886553 _cell_length_c 4.39886553 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrOs _chemical_formula_sum 'Ta2 Cr1 Os1' _cell_volume 60.18760483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Mo2TaW,agm003188341,0.2321421764054998,262.36708768474773,241.94171889012745,0.0038106590692099,"# generated using pymatgen data_TaMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48195701 _cell_length_b 4.48195701 _cell_length_c 4.48195701 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo2W _chemical_formula_sum 'Ta1 Mo2 W1' _cell_volume 63.66314082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " Al3SrAu,agm002327458,0.3454811434182211,269.99990857080525,200.746601197596,0.3288242350585295,"# generated using pymatgen data_SrAl3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36899337 _cell_length_b 6.36899337 _cell_length_c 6.36899337 _cell_angle_alpha 57.55378940 _cell_angle_beta 39.80266073 _cell_angle_gamma 39.80266073 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl3Au _chemical_formula_sum 'Sr1 Al3 Au1' _cell_volume 104.95602424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00766510 0.00766510 1 Al Al1 1 0.50000000 0.25933250 -0.24066750 1 Al Al2 1 0.00000000 0.40393168 0.40393168 1 Al Al3 1 -0.50000000 0.75933250 0.25933250 1 Au Au4 1 0.00000000 0.63182954 0.63182954 1 " Zr5Rh,agm003204145,0.8945519866326588,162.98010181369233,141.09300157101396,8.613594860282129,"# generated using pymatgen data_Zr5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26880699 _cell_length_b 3.26880699 _cell_length_c 11.52181244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Rh _chemical_formula_sum 'Zr5 Rh1' _cell_volume 123.11170832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.86104394 1 Zr Zr1 1 0.00000000 0.00000000 0.13895598 1 Zr Zr2 1 0.50000000 0.50000000 0.68335704 1 Zr Zr3 1 0.50000000 0.50000000 0.31664287 1 Zr Zr4 1 0.00000000 0.00000000 0.49999994 1 Rh Rh5 1 0.50000000 0.50000000 0.00000000 1 " Be4TcHf,agm001171309,0.4452289498617666,467.4252041692045,339.7497252071208,2.5437662346674776,"# generated using pymatgen data_HfBe4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52849624 _cell_length_b 4.52849624 _cell_length_c 4.52849624 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBe4Tc _chemical_formula_sum 'Hf1 Be4 Tc1' _cell_volume 65.66697892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.88076990 1.62692330 -0.37307670 1 Be Be2 1 -0.37307670 1.11923010 -0.37307670 1 Be Be3 1 -0.37307670 1.62692330 -0.88076990 1 Be Be4 1 -0.37307670 1.62692330 -0.37307670 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " HScLa3,agm002491592,1.0519334276129824,182.01536007161604,104.14819649699648,8.491091200642307,"# generated using pymatgen data_La3ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06381101 _cell_length_b 5.06381101 _cell_length_c 5.06381101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3ScH _chemical_formula_sum 'La3 Sc1 H1' _cell_volume 129.84716318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H4 1 0.00000000 0.00000000 0.00000000 1 " Si2CaCo2,agm002185940,0.1847343291124006,368.9153206960516,313.53345970051265,1.3092788790370644e-05,"# generated using pymatgen data_Ca(CoSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60195071 _cell_length_b 5.60195071 _cell_length_c 5.60195071 _cell_angle_alpha 58.13410767 _cell_angle_beta 40.18487169 _cell_angle_gamma 40.18487169 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(CoSi)2 _chemical_formula_sum 'Ca1 Co2 Si2' _cell_volume 72.53686164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999992 -0.25000008 1 Co Co2 1 -0.50000000 0.74999992 0.24999992 1 Si Si3 1 0.00000000 0.36797717 0.36797717 1 Si Si4 1 0.00000000 0.63202259 0.63202259 1 " NY2Tl,agm003636340,0.4314738210802031,271.5771917513961,158.9331756815879,1.0206931429299892,"# generated using pymatgen data_Y2TlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03563624 _cell_length_b 8.03563633 _cell_length_c 8.03563624 _cell_angle_alpha 25.14995337 _cell_angle_beta 25.14994873 _cell_angle_gamma 25.14995337 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TlN _chemical_formula_sum 'Y2 Tl1 N1' _cell_volume 82.46303044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72299291 0.72299291 0.72299291 1 Y Y1 1 0.27700682 0.27700682 0.27700682 1 Tl Tl2 1 0.49999986 0.49999986 0.49999986 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " Nb8Rh4,subst1895904,0.7003598307618165,210.86846455684548,186.972388038871,6.744125353802554,"# generated using pymatgen data_Nb2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.50203093 _cell_length_b 4.52457270 _cell_length_c 4.50834023 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Rh _chemical_formula_sum 'Nb8 Rh4' _cell_volume 193.82540212 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Nb Nb2 1 0.16757526 0.00000000 0.00000000 1 Nb Nb3 1 0.83242474 0.00000000 0.00000000 1 Nb Nb4 1 0.66757524 0.50000000 0.00000000 1 Nb Nb5 1 0.33242476 0.50000000 0.00000000 1 Nb Nb6 1 0.50000000 0.00000000 0.00000000 1 Nb Nb7 1 0.00000000 0.50000000 0.00000000 1 Rh Rh8 1 0.65648887 0.00000000 0.50000000 1 Rh Rh9 1 0.34351113 0.00000000 0.50000000 1 Rh Rh10 1 0.15648884 0.50000000 0.50000000 1 Rh Rh11 1 0.84351116 0.50000000 0.50000000 1 " AuHf2Nb,subst1668780,0.661433127712508,166.97045236695251,140.0437524298423,4.364277677993528,"# generated using pymatgen data_Hf2NbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39125680 _cell_length_b 3.39125680 _cell_length_c 6.61538424 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbAu _chemical_formula_sum 'Hf2 Nb1 Au1' _cell_volume 76.08103815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75519754 1 Hf Hf1 1 0.00000000 0.00000000 0.24480246 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " Al2Ni3Ta,agm003437819,0.4084986773371614,228.448343850118,190.53661372137927,0.9146373008720315,"# generated using pymatgen data_TaAl2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82157552 _cell_length_b 2.82157552 _cell_length_c 9.34735207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAl2Ni3 _chemical_formula_sum 'Ta1 Al2 Ni3' _cell_volume 74.41696576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Al Al1 1 0.50000000 0.50000000 0.84374781 1 Al Al2 1 0.50000000 0.50000000 0.15625238 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.69244844 1 Ni Ni5 1 0.00000000 0.00000000 0.30755171 1 " Al3V5,agm003290631,0.4422889106861417,286.8594997447607,231.5047900226433,1.6772391474810668,"# generated using pymatgen data_Al3V5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44227510 _cell_length_b 8.44227510 _cell_length_c 8.44227510 _cell_angle_alpha 35.99973537 _cell_angle_beta 25.24265059 _cell_angle_gamma 25.24265059 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3V5 _chemical_formula_sum 'Al3 V5' _cell_volume 109.28830784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12303289 0.12303289 1 Al Al1 1 0.00000000 0.87696722 0.87696722 1 Al Al2 1 0.50000000 0.25000002 -0.24999998 1 V V3 1 0.00000000 0.62327007 0.62327007 1 V V4 1 -0.50000000 0.99898494 0.49898494 1 V V5 1 0.00000000 0.37673005 0.37673005 1 V V6 1 -0.50000000 0.75000002 0.25000002 1 V V7 1 -0.50000000 0.50101511 0.00101511 1 " ZnYPb2,agm003184098,0.5209554406981772,115.83622443970764,94.97154315349331,1.3843930652461798,"# generated using pymatgen data_YZnPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83038258 _cell_length_b 5.83038258 _cell_length_c 5.83038258 _cell_angle_alpha 65.85888868 _cell_angle_beta 45.21142784 _cell_angle_gamma 45.21142784 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZnPb2 _chemical_formula_sum 'Y1 Zn1 Pb2' _cell_volume 98.31678153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000018 0.50000018 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 -0.50000000 0.75000009 0.25000009 1 Pb Pb3 1 0.50000000 0.25000009 -0.24999991 1 " Al3Zn,agm003190368,0.4242916339905123,307.2552612435961,257.23185331387714,1.5126910905287052,"# generated using pymatgen data_Al3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80420422 _cell_length_b 2.80420422 _cell_length_c 7.98460978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Zn _chemical_formula_sum 'Al3 Zn1' _cell_volume 62.78746852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74065111 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.00000000 0.00000000 0.25934889 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 " LiMgScGa,agm001361026,0.2939965919763858,264.8350564569756,219.84709164960395,0.0875078319225424,"# generated using pymatgen data_LiMgScGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65898608 _cell_length_b 4.65898608 _cell_length_c 4.65898608 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgScGa _chemical_formula_sum 'Li1 Mg1 Sc1 Ga1' _cell_volume 71.50875879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 -0.50000000 1.50000000 -0.50000000 1 Ga Ga3 1 -0.25000000 0.75000000 -0.25000000 1 " AlTi6In,agm003771467,0.3604468766918074,275.9638400521082,248.3045064323188,0.550269342700445,"# generated using pymatgen data_Ti6AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76488244 _cell_length_b 5.76488042 _cell_length_c 4.67885929 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6AlIn _chemical_formula_sum 'Ti6 Al1 In1' _cell_volume 134.66394240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50250923 0.49749107 0.00000000 1 Ti Ti1 1 0.50250917 0.00501833 0.00000000 1 Ti Ti2 1 0.99498183 0.49749107 0.00000000 1 Ti Ti3 1 0.16807145 0.83192910 0.50000025 1 Ti Ti4 1 0.16807136 0.33614272 0.50000025 1 Ti Ti5 1 0.66385765 0.83192910 0.50000025 1 Al Al6 1 0.66666672 0.33333345 0.50000025 1 In In7 1 0.00000000 0.00000000 0.00000000 1 " SiTc2Ta,agm002188345,0.2586081670103319,297.93112958180365,267.29584214936347,0.0231174522532173,"# generated using pymatgen data_TaSiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32268787 _cell_length_b 4.32268787 _cell_length_c 4.32268787 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiTc2 _chemical_formula_sum 'Ta1 Si1 Tc2' _cell_volume 57.11453350 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Ti5Rh3,agm003290661,0.4585580881185715,238.1385892626502,202.7103603581412,1.739650365331549,"# generated using pymatgen data_Ti5Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05605341 _cell_length_b 3.05605341 _cell_length_c 12.67662569 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Rh3 _chemical_formula_sum 'Ti5 Rh3' _cell_volume 118.39286973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24416734 1 Ti Ti1 1 0.50000000 0.50000000 0.62295873 1 Ti Ti2 1 0.50000000 0.50000000 0.37704136 1 Ti Ti3 1 0.00000000 0.00000000 0.75583278 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Rh Rh5 1 0.50000000 0.50000000 0.11916024 1 Rh Rh6 1 0.50000000 0.50000000 0.88083986 1 Rh Rh7 1 0.00000000 0.00000000 0.50000005 1 " TcRh3,agm003262022,0.4956538566555505,261.2563839901346,245.85298082909796,2.943307426353856,"# generated using pymatgen data_TcRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40852445 _cell_length_b 5.40852256 _cell_length_c 4.28985230 _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 'Tc2 Rh6' _cell_volume 108.67517878 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000006 1 Tc Tc1 1 0.66666672 0.33333345 0.75000032 1 Rh Rh2 1 0.83246637 0.16753373 0.25000006 1 Rh Rh3 1 0.16753387 0.83246673 0.75000032 1 Rh Rh4 1 0.83246650 0.66493300 0.25000006 1 Rh Rh5 1 0.16753373 0.33506746 0.75000032 1 Rh Rh6 1 0.33506737 0.16753373 0.25000006 1 Rh Rh7 1 0.66493287 0.83246673 0.75000032 1 " HHfNb2Tl,subst904908,0.55665566423812,245.2717169870297,161.12903769688006,2.9864660837061527,"# generated using pymatgen data_HfNb2TlH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13927012 _cell_length_b 4.13927012 _cell_length_c 4.57504756 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2TlH _chemical_formula_sum 'Hf1 Nb2 Tl1 H1' _cell_volume 78.38683855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 1 0.50000000 0.50000000 0.50000000 1 Hf Hf2 1 0.00000000 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.00000000 1 Nb Nb4 1 0.50000000 0.00000000 0.00000000 1 " Hf4Rh2Ti6,subst484455,0.6920615972419847,216.46463932867877,176.89711396612077,6.2086645035829795,"# generated using pymatgen data_Hf2Ti3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47816370 _cell_length_b 5.47816370 _cell_length_c 8.07535579 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ti3Rh _chemical_formula_sum 'Hf4 Ti6 Rh2' _cell_volume 209.87577337 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43625952 1 Hf Hf1 1 0.66666700 0.33333300 0.56374048 1 Hf Hf2 1 0.66666700 0.33333300 0.93625952 1 Hf Hf3 1 0.33333300 0.66666700 0.06374048 1 Ti Ti4 1 0.83019426 0.16980574 0.25000000 1 Ti Ti5 1 0.83019426 0.66038952 0.25000000 1 Ti Ti6 1 0.33961048 0.16980574 0.25000000 1 Ti Ti7 1 0.16980574 0.83019426 0.75000000 1 Ti Ti8 1 0.16980574 0.33961048 0.75000000 1 Ti Ti9 1 0.66038952 0.83019426 0.75000000 1 Rh Rh10 1 1.00000000 0.00000000 0.50000000 1 Rh Rh11 1 1.00000000 0.00000000 0.00000000 1 " Ni2Re,agm003161429,0.1344872983622541,253.68798840675663,224.8455695291121,4.7668344815554876e-18,"# generated using pymatgen data_ReNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00935557 _cell_length_b 4.00935417 _cell_length_c 2.49357058 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNi2 _chemical_formula_sum 'Re1 Ni2' _cell_volume 34.71372687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.66666672 0.33333345 0.50000000 1 Ni Ni2 1 0.33333351 0.66666701 0.50000000 1 " BeMn2,agm002257450,0.2765605776016254,412.8203751440242,363.54887380464777,0.0738297314085155,"# generated using pymatgen data_Mn2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31868785 _cell_length_b 4.31868785 _cell_length_c 4.31868785 _cell_angle_alpha 52.53872475 _cell_angle_beta 36.47536461 _cell_angle_gamma 36.47536461 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Be _chemical_formula_sum 'Mn2 Be1' _cell_volume 28.29765782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32922706 0.32922706 1 Mn Mn1 1 0.00000000 0.67077287 0.67077287 1 Be Be2 1 0.00000000 0.00000000 0.00000000 1 " Ti3Hf,agm002190757,1.3245604388541603,190.93769609218987,166.11528745633078,18.28968437423496,"# generated using pymatgen data_HfTi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15346534 _cell_length_b 4.15346534 _cell_length_c 4.15346534 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi3 _chemical_formula_sum 'Hf1 Ti3' _cell_volume 71.65257004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.50000000 0.50000000 1 Ti Ti2 1 0.50000000 0.00000000 0.50000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 " Ti2GaRe,agm001115726,0.1810503513696231,308.95115499863795,265.23563445694384,5.090548469850676e-06,"# generated using pymatgen data_Ti2GaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16342929 _cell_length_b 3.16342929 _cell_length_c 5.97303850 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaRe _chemical_formula_sum 'Ti2 Ga1 Re1' _cell_volume 59.77389782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75834808 1 Ti Ti1 1 0.00000000 0.00000000 0.24165171 1 Ga Ga2 1 0.50000000 0.50000000 0.49999989 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " ScZn2Rh,agm003184364,0.3393740200811593,183.8275044267955,140.26799323936586,0.2006923980885145,"# generated using pymatgen data_ScZn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83519216 _cell_length_b 4.83519216 _cell_length_c 4.83519216 _cell_angle_alpha 68.69402153 _cell_angle_beta 47.02538837 _cell_angle_gamma 47.02538837 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn2Rh _chemical_formula_sum 'Sc1 Zn2 Rh1' _cell_volume 59.41983682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.25000019 0.75000019 1 Zn Zn2 1 0.50000000 0.75000019 0.25000019 1 Rh Rh3 1 0.00000000 0.50000014 0.50000014 1 " Mo2Tc,agm003273573,1.009006549766607,234.52059733158887,221.60044707367965,16.53804464400754,"# generated using pymatgen data_TcMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13909909 _cell_length_b 5.13909909 _cell_length_c 5.13909909 _cell_angle_alpha 50.65122083 _cell_angle_beta 35.21243960 _cell_angle_gamma 35.21243960 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2 _chemical_formula_sum 'Tc1 Mo2' _cell_volume 44.89639901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.33183382 0.33183382 1 Mo Mo2 1 0.00000000 0.66816594 0.66816594 1 " MnNb2Mo,agm002222436,0.2587391049841546,290.12356870587416,271.5965280110946,0.0236474988639101,"# generated using pymatgen data_MnNb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40884354 _cell_length_b 4.40884354 _cell_length_c 4.40884354 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb2Mo _chemical_formula_sum 'Mn1 Nb2 Mo1' _cell_volume 60.59810788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " NbPd6In,agm003768321,0.112564429375736,215.33481155169983,194.30169884382363,1.7485713557228776e-88,"# generated using pymatgen data_NbInPd6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93319321 _cell_length_b 3.93319321 _cell_length_c 7.88733068 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbInPd6 _chemical_formula_sum 'Nb1 In1 Pd6' _cell_volume 122.01707525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999990 1 Pd Pd4 1 0.50000000 0.00000000 0.26044507 1 Pd Pd5 1 0.50000000 0.00000000 0.73955469 1 Pd Pd6 1 0.00000000 0.50000000 0.26044507 1 Pd Pd7 1 0.00000000 0.50000000 0.73955469 1 " V2Tc3Hf,agm003439789,0.3375244853908855,287.13276356992003,262.5715610106692,0.359636678693434,"# generated using pymatgen data_HfV2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06003494 _cell_length_b 3.06003494 _cell_length_c 9.29463887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfV2Tc3 _chemical_formula_sum 'Hf1 V2 Tc3' _cell_volume 87.03326818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 V V1 1 0.50000000 0.50000000 0.83967777 1 V V2 1 0.50000000 0.50000000 0.16032236 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.68547341 1 Tc Tc5 1 0.00000000 0.00000000 0.31452673 1 " AlTi2Zn,agm001115837,0.4086252500447643,276.34077228366885,236.58526681237404,1.1373048609361391,"# generated using pymatgen data_Ti2AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78960210 _cell_length_b 2.78960210 _cell_length_c 7.84054494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlZn _chemical_formula_sum 'Ti2 Al1 Zn1' _cell_volume 61.01417912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75446444 1 Ti Ti1 1 0.00000000 0.00000000 0.24553559 1 Al Al2 1 0.50000000 0.50000000 0.50000004 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " SiNiZr,agm002382472,0.211982846785801,319.1297283844321,278.9064817435962,0.0006766972412601,"# generated using pymatgen data_ZrSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74219622 _cell_length_b 3.74219622 _cell_length_c 6.34561594 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSiNi _chemical_formula_sum 'Zr2 Si2 Ni2' _cell_volume 88.86421230 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83269778 1 Zr Zr1 1 0.50000000 0.00000000 0.16730216 1 Si Si2 1 0.00000000 0.50000000 0.27392789 1 Si Si3 1 0.50000000 0.00000000 0.72607205 1 Ni Ni4 1 0.50000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.00000000 0.50000000 1 " Ni5Re,agm003198275,0.2633647657532516,269.59327104997027,241.6312492467516,0.0267038280002751,"# generated using pymatgen data_ReNi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32023448 _cell_length_b 4.32023297 _cell_length_c 4.07696208 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNi5 _chemical_formula_sum 'Re1 Ni5' _cell_volume 65.89944215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.66580800 0.00000000 0.00000000 1 Ni Ni2 1 0.33419210 0.33419220 0.00000000 1 Ni Ni3 1 0.00000013 0.66580826 0.00000000 1 Ni Ni4 1 0.66666672 0.33333345 0.50000000 1 Ni Ni5 1 0.33333351 0.66666701 0.50000000 1 " Ti2NiPt,agm001115021,0.6864661773652981,220.23300577885183,177.1444591285005,6.092615701316307,"# generated using pymatgen data_Ti2NiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76801379 _cell_length_b 2.76801379 _cell_length_c 7.30196779 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NiPt _chemical_formula_sum 'Ti2 Ni1 Pt1' _cell_volume 55.94694955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76596166 1 Ti Ti1 1 0.00000000 0.00000000 0.23403823 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.49999996 1 " ZnZr2Hf,agm001139484,0.6944413020273565,163.87246349028896,132.27031149608914,4.684420785345966,"# generated using pymatgen data_HfZr2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16366954 _cell_length_b 3.16366954 _cell_length_c 8.03096879 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Zn _chemical_formula_sum 'Hf1 Zr2 Zn1' _cell_volume 80.38040001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77097977 1 Zr Zr2 1 0.00000000 0.00000000 0.22902031 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " ReOs,agm003157731,0.4618505518561692,233.2559046154597,222.43651079414784,1.9681752834015531,"# generated using pymatgen data_ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74289851 _cell_length_b 2.74289755 _cell_length_c 4.35469699 _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 'Re1 Os1' _cell_volume 28.37316923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 " VRu2Lu,agm001121888,0.3169541124242541,245.14804180573017,220.70752512025595,0.179628422331225,"# generated using pymatgen data_LuVRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08330868 _cell_length_b 3.08330868 _cell_length_c 6.45918328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuVRu2 _chemical_formula_sum 'Lu1 V1 Ru2' _cell_volume 61.40611482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 V V1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.78166049 1 Ru Ru3 1 0.00000000 0.00000000 0.21833937 1 " Al3Y,agm003187253,0.2670208694006881,305.26488997232383,275.8277292330137,0.036440774083391,"# generated using pymatgen data_YAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21986438 _cell_length_b 4.21986438 _cell_length_c 4.21986438 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl3 _chemical_formula_sum 'Y1 Al3' _cell_volume 75.14420272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.50000000 1 Al Al2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " ZrRuSb,agm003160962,0.7061328210693574,193.93347983718945,170.3225573899448,6.271990081827632,"# generated using pymatgen data_ZrSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43551356 _cell_length_b 4.43551356 _cell_length_c 4.43551356 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSbRu _chemical_formula_sum 'Zr1 Sb1 Ru1' _cell_volume 61.70448575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 " N2Nb3,agm002163142,0.5245651848870322,442.9086832686137,327.5843442924729,4.906949347345128,"# generated using pymatgen data_Nb3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97466474 _cell_length_b 5.97466579 _cell_length_c 5.97466474 _cell_angle_alpha 51.86185066 _cell_angle_beta 51.86181703 _cell_angle_gamma 51.86185066 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3N2 _chemical_formula_sum 'Nb6 N4' _cell_volume 121.94235089 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000002 0.92426325 0.57573667 1 Nb Nb1 1 0.57573633 0.25000011 0.92426350 1 Nb Nb2 1 0.92426366 0.57573644 0.24999984 1 Nb Nb3 1 0.07573631 0.42426352 0.75000012 1 Nb Nb4 1 0.42426363 0.74999985 0.07573646 1 Nb Nb5 1 0.74999994 0.07573671 0.42426329 1 N N6 1 0.66071298 0.66071298 0.66071298 1 N N7 1 0.83928694 0.83928694 0.83928694 1 N N8 1 0.16071302 0.16071302 0.16071302 1 N N9 1 0.33928698 0.33928698 0.33928698 1 " ScY7,agm003262060,0.5530888507492089,153.6244989080471,140.43910757420647,2.5333472276295,"# generated using pymatgen data_Y7Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96344765 _cell_length_b 6.96344765 _cell_length_c 6.96344765 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y7Sc _chemical_formula_sum 'Y7 Sc1' _cell_volume 238.75800808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1 Y Y1 1 0.50000000 0.00000000 1.00000000 1 Y Y2 1 0.50000000 0.00000000 0.50000000 1 Y Y3 1 1.00000000 0.00000000 0.50000000 1 Y Y4 1 0.00000000 0.50000000 0.50000000 1 Y Y5 1 0.00000000 0.50000000 1.00000000 1 Y Y6 1 0.50000000 0.50000000 0.50000000 1 Sc Sc7 1 0.00000000 0.00000000 0.00000000 1 " NGaLu3,agm002291769,0.2588274093418338,298.5328347092911,143.17081086073222,0.0125422568924431,"# generated using pymatgen data_Lu3GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54467494 _cell_length_b 4.54467494 _cell_length_c 4.54467494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3GaN _chemical_formula_sum 'Lu3 Ga1 N1' _cell_volume 93.86603564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.50000000 0.00000000 1 Lu Lu1 1 0.00000000 0.50000000 0.50000000 1 Lu Lu2 1 0.50000000 0.00000000 0.50000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " HfTaV4,subst912813,1.1604751930590678,209.54077519640876,157.93893822584673,14.782497831824578,"# generated using pymatgen data_HfTaV4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04439455 _cell_length_b 5.04439455 _cell_length_c 5.04439455 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaV4 _chemical_formula_sum 'Hf1 Ta1 V4' _cell_volume 90.76369021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.25000000 0.25000000 0.25000000 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.62489794 0.62489794 0.12530717 1 V V3 1 0.62489794 0.12530717 0.62489794 1 V V4 1 0.12530717 0.62489794 0.62489794 1 V V5 1 0.62489794 0.62489794 0.62489794 1 " LiAl2Rh3,agm003438670,0.1855186944325465,293.2705571891249,225.1628695920491,1.099365354837921e-05,"# generated using pymatgen data_LiAl2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95243205 _cell_length_b 2.95243205 _cell_length_c 8.75791138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Rh3 _chemical_formula_sum 'Li1 Al2 Rh3' _cell_volume 76.34144359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 Al Al1 1 0.50000000 0.50000000 0.82388271 1 Al Al2 1 0.50000000 0.50000000 0.17611735 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.66397187 1 Rh Rh5 1 0.00000000 0.00000000 0.33602819 1 " MgGeRuRh,agm001284804,0.1339795167603878,253.85780227075483,226.89826316696823,2.1259120557906918e-18,"# generated using pymatgen data_MgGeRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26152811 _cell_length_b 4.26152811 _cell_length_c 4.26152811 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGeRuRh _chemical_formula_sum 'Mg1 Ge1 Ru1 Rh1' _cell_volume 54.72440842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " AlSi2Y,agm002135435,0.3738672811719753,319.13817744412285,234.13534649468767,0.6629880428957903,"# generated using pymatgen data_YAlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10006342 _cell_length_b 4.10006199 _cell_length_c 10.52312028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlSi2 _chemical_formula_sum 'Y2 Al2 Si4' _cell_volume 153.19906444 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17856856 1 Y Y1 1 0.00000000 0.00000000 0.82143148 1 Al Al2 1 0.33333351 0.66666701 0.58740797 1 Al Al3 1 0.66666672 0.33333345 0.41259207 1 Si Si4 1 0.66666672 0.33333345 0.00703128 1 Si Si5 1 0.33333351 0.66666701 0.99296876 1 Si Si6 1 0.66666672 0.33333345 0.65381132 1 Si Si7 1 0.33333351 0.66666701 0.34618871 1 " BNNiLa,agm003264161,0.4374304673558411,484.9875351251555,346.75043053005044,2.382605848130827,"# generated using pymatgen data_LaNiBN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71270465 _cell_length_b 3.71270465 _cell_length_c 7.32890868 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNiBN _chemical_formula_sum 'La2 Ni2 B2 N2' _cell_volume 101.02296564 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17684660 1 La La1 1 0.00000000 0.50000000 0.82315355 1 Ni Ni2 1 0.50000000 0.50000000 0.50000005 1 Ni Ni3 1 0.00000000 0.00000000 0.50000005 1 B B4 1 0.50000000 0.00000000 0.63798571 1 B B5 1 0.00000000 0.50000000 0.36201444 1 N N6 1 0.00000000 0.50000000 0.16415293 1 N N7 1 0.50000000 0.00000000 0.83584717 1 " Sc3Zn2Zr,agm003438100,0.558307071438711,198.286371584777,163.69192721972456,3.056021249639579,"# generated using pymatgen data_ZrSc3Zn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23340239 _cell_length_b 3.23340239 _cell_length_c 11.23922911 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc3Zn2 _chemical_formula_sum 'Zr1 Sc3 Zn2' _cell_volume 117.50491556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.69483374 1 Sc Sc3 1 0.00000000 0.00000000 0.30516638 1 Zn Zn4 1 0.50000000 0.50000000 0.84955874 1 Zn Zn5 1 0.50000000 0.50000000 0.15044137 1 " Al5FeHf,agm002196424,0.2225123943659983,332.3571258161193,274.6401992778513,0.0019203446404079,"# generated using pymatgen data_HfAl5Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06996700 _cell_length_b 4.06996700 _cell_length_c 6.65262968 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl5Fe _chemical_formula_sum 'Hf1 Al5 Fe1' _cell_volume 110.19835821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.30666697 1 Al Al2 1 0.00000000 0.50000000 0.69333322 1 Al Al3 1 0.50000000 0.00000000 0.30666697 1 Al Al4 1 0.50000000 0.00000000 0.69333322 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000006 1 " Mo2NbOs2Rh,subst745753,0.9443814576044908,196.218460223092,169.79033058853446,11.421771363854509,"# generated using pymatgen data_NbMo2Os2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81369656 _cell_length_b 4.75331324 _cell_length_c 6.93639372 _cell_angle_alpha 74.78625620 _cell_angle_beta 90.00000015 _cell_angle_gamma 90.00000034 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2Os2Rh _chemical_formula_sum 'Nb1 Mo2 Os2 Rh1' _cell_volume 89.51871718 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1.00000000 1 Mo Mo1 1 -0.00000000 0.23627445 0.34564948 1 Mo Mo2 1 1.00000000 0.76372555 0.65435052 1 Os Os3 1 0.50000000 0.73900790 0.33631050 1 Os Os4 1 0.50000000 0.26099210 0.66368950 1 Rh Rh5 1 0.50000000 0.50000000 0.00000000 1 " HTi2NbSb,agm001618792,0.7461096313077559,238.31321205063756,151.77359091451424,6.421013144067253,"# generated using pymatgen data_Ti2NbSbH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24212528 _cell_length_b 4.24212528 _cell_length_c 3.93328159 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbSbH _chemical_formula_sum 'Ti2 Nb1 Sb1 H1' _cell_volume 70.78186786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000022 1 Sb Sb3 1 0.50000000 0.50000000 0.50000022 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " HNi,agm003157562,0.2165055501216121,823.8126990498022,549.2410939473447,0.0021535331761821,"# generated using pymatgen data_NiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.59510849 _cell_length_b 2.59510849 _cell_length_c 2.59510849 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH _chemical_formula_sum 'Ni1 H1' _cell_volume 12.35809577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 -0.50000000 1.50000000 -0.50000000 1 " SiCl3Y3,agm002355618,0.4661199214155641,229.3161557912468,166.54327828582882,1.5414794165681278,"# generated using pymatgen data_Y3SiCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52699029 _cell_length_b 5.52699029 _cell_length_c 5.52699029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3SiCl3 _chemical_formula_sum 'Y3 Si1 Cl3' _cell_volume 168.83640872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si3 1 0.50000000 0.50000000 0.50000000 1 Cl Cl4 1 0.00000000 0.00000000 0.50000000 1 Cl Cl5 1 0.50000000 0.00000000 0.00000000 1 Cl Cl6 1 0.00000000 0.50000000 0.00000000 1 " NbTaW2,agm001146169,0.3138379112015399,227.5695987717052,199.51002311610145,0.148747474014287,"# generated using pymatgen data_TaNbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20752086 _cell_length_b 3.20752086 _cell_length_c 6.40825782 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbW2 _chemical_formula_sum 'Ta1 Nb1 W2' _cell_volume 65.92937459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.75048684 1 W W3 1 0.00000000 0.00000000 0.24951311 1 " Hf4Mo2Re6,subst193721,0.8366842857821124,191.7396449270275,168.3407686011584,9.032474131665321,"# generated using pymatgen data_Hf2Re3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26481415 _cell_length_b 5.26481415 _cell_length_c 8.55992205 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Re3Mo _chemical_formula_sum 'Hf4 Re6 Mo2' _cell_volume 205.47856859 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43760325 1 Hf Hf1 1 0.66666700 0.33333300 0.93760325 1 Hf Hf2 1 0.66666700 0.33333300 0.56239675 1 Hf Hf3 1 0.33333300 0.66666700 0.06239675 1 Re Re4 1 0.65712306 0.82856203 0.75000000 1 Re Re5 1 0.34287694 0.17143897 0.25000000 1 Re Re6 1 0.82856103 0.17143797 0.25000000 1 Re Re7 1 0.17143897 0.34287694 0.75000000 1 Re Re8 1 0.17143897 0.82856103 0.75000000 1 Re Re9 1 0.82856103 0.65712306 0.25000000 1 Mo Mo10 1 0.00000000 0.00000000 0.50000000 1 Mo Mo11 1 1.00000000 1.00000000 1.00000000 1 " TiMo3,agm002244946,0.3737912295956612,291.98762284732067,262.44971279834346,0.7409687801306133,"# generated using pymatgen data_TiMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41501123 _cell_length_b 4.41501123 _cell_length_c 4.41501123 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMo3 _chemical_formula_sum 'Ti1 Mo3' _cell_volume 60.85278236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " ScTiRh2,agm001224230,0.5990262606595967,198.99609797516345,168.4494043717216,3.946621045331128,"# generated using pymatgen data_ScTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47447694 _cell_length_b 4.47447694 _cell_length_c 3.05471645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiRh2 _chemical_formula_sum 'Sc1 Ti1 Rh2' _cell_volume 61.15830661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 1 Ti Ti1 1 0.00000000 0.00000000 0.49999985 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " B6Rb,agm002137480,0.7196937544839851,867.4358854012204,747.3156194236354,28.844152899692823,"# generated using pymatgen data_RbB6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24882307 _cell_length_b 4.24882307 _cell_length_c 4.24882307 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbB6 _chemical_formula_sum 'Rb1 B6' _cell_volume 76.70186797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 B B1 1 0.70012530 0.00000000 0.00000000 1 B B2 1 0.29987470 0.00000000 0.00000000 1 B B3 1 0.00000000 0.00000000 0.70012530 1 B B4 1 0.00000000 0.00000000 0.29987470 1 B B5 1 0.00000000 0.29987470 0.00000000 1 B B6 1 0.00000000 0.70012530 0.00000000 1 " MgSiRuRh,agm001304871,0.143948364358311,318.2430791227857,273.2673878223473,4.039744037991997e-13,"# generated using pymatgen data_MgSiRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19478702 _cell_length_b 4.19478702 _cell_length_c 4.19478702 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiRuRh _chemical_formula_sum 'Mg1 Si1 Ru1 Rh1' _cell_volume 52.19329890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 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 " ScZr2In,agm003180553,0.4327067005030551,202.73090226054595,183.18701628794847,1.189557801159491,"# generated using pymatgen data_Zr2ScIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52071984 _cell_length_b 5.52071984 _cell_length_c 5.52071984 _cell_angle_alpha 67.69181063 _cell_angle_beta 46.38617989 _cell_angle_gamma 46.38617989 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScIn _chemical_formula_sum 'Zr2 Sc1 In1' _cell_volume 86.70153889 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000019 0.75000019 1 Sc Sc2 1 0.50000000 0.75000019 0.25000019 1 In In3 1 0.00000000 0.50000014 0.50000014 1 " Ta2V2,subst441048,1.170999463391988,209.7605541734289,172.85792336848118,16.28751025149675,"# generated using pymatgen data_TaV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76775566 _cell_length_b 4.41369721 _cell_length_c 5.14683024 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.73347897 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV _chemical_formula_sum 'Ta2 V2' _cell_volume 61.77382826 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11083373 0.25000000 0.38101657 1 V V1 1 0.88916627 0.75000000 0.61898343 1 Ta Ta2 1 0.63496431 0.25000000 0.86260200 1 Ta Ta3 1 0.36503569 0.75000000 0.13739800 1 " Li3Sn,agm001280640,0.3789672588929201,305.2149098547473,191.39123979923625,0.5911655948906718,"# generated using pymatgen data_Li3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60031802 _cell_length_b 4.60031802 _cell_length_c 4.60031802 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Sn _chemical_formula_sum 'Li3 Sn1' _cell_volume 68.84122152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li2 1 -0.50000000 1.50000000 -0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " Ti2Ta,agm002190676,1.4855518627252515,178.88369733403377,124.09746734420256,15.981337246148843,"# generated using pymatgen data_TaTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61088506 _cell_length_b 4.61088345 _cell_length_c 2.75570007 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2 _chemical_formula_sum 'Ta1 Ti2' _cell_volume 50.73772251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999983 1 Ti Ti2 1 0.66666672 0.33333345 0.49999983 1 " VGaOs2,agm002748502,0.2956186366945246,247.95434412193927,217.44877855536092,0.0915336800764819,"# generated using pymatgen data_VGaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23780255 _cell_length_b 4.23780255 _cell_length_c 4.23780255 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaOs2 _chemical_formula_sum 'V1 Ga1 Os2' _cell_volume 53.81547236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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 " AlPd7,agm002197409,0.2410879372611407,193.2269842839771,160.951086612032,0.004860816334331,"# generated using pymatgen data_AlPd7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45713608 _cell_length_b 5.45713608 _cell_length_c 5.45713608 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPd7 _chemical_formula_sum 'Al1 Pd7' _cell_volume 114.91569653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 -0.50000000 1 Pd Pd2 1 0.00000000 0.50000000 0.00000000 1 Pd Pd3 1 0.00000000 1.00000000 -0.50000000 1 Pd Pd4 1 -0.50000000 0.50000000 0.00000000 1 Pd Pd5 1 0.00000000 0.50000000 -0.50000000 1 Pd Pd6 1 -0.50000000 1.00000000 0.00000000 1 Pd Pd7 1 -0.50000000 1.50000000 -0.50000000 1 " NiNbRu2,agm001218160,0.4341146019987837,253.74444200257844,240.12741100145325,1.5836553063525458,"# generated using pymatgen data_NbNiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81512637 _cell_length_b 3.81512637 _cell_length_c 3.71097342 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNiRu2 _chemical_formula_sum 'Nb1 Ni1 Ru2' _cell_volume 54.01392021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ni Ni1 1 0.00000000 0.00000000 0.49999990 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Tc2RuRe,agm003184277,0.9558894065753794,217.47946956752872,204.67956088812056,13.976304371599984,"# generated using pymatgen data_ReTc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69103220 _cell_length_b 4.69103220 _cell_length_c 4.69103220 _cell_angle_alpha 70.43295514 _cell_angle_beta 48.12906980 _cell_angle_gamma 48.12906980 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2Ru _chemical_formula_sum 'Re1 Tc2 Ru1' _cell_volume 56.09146967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Tc Tc1 1 0.50000000 0.25000005 0.75000005 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000005 0.50000005 1 " Zr2MoPt,agm003183292,0.4359281919586579,214.24561442720872,180.55265657806163,1.21781647077001,"# generated using pymatgen data_Zr2MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33292581 _cell_length_b 3.33292581 _cell_length_c 6.47438503 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MoPt _chemical_formula_sum 'Zr2 Mo1 Pt1' _cell_volume 71.92002261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75626966 1 Zr Zr1 1 0.00000000 0.00000000 0.24373044 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000005 1 " CrMo2Re,agm003176941,0.8133324891432601,256.4508687008211,235.84065783031863,11.91931033183308,"# generated using pymatgen data_CrReMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04102160 _cell_length_b 3.04102160 _cell_length_c 6.12855259 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrReMo2 _chemical_formula_sum 'Cr1 Re1 Mo2' _cell_volume 56.67570468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Re Re1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.73793640 1 Mo Mo3 1 0.00000000 0.00000000 0.26206335 1 " Nb6Tc2Zr4,subst484116,0.5470951253596876,209.38395301391236,185.33827463084495,3.2217948121495854,"# generated using pymatgen data_Zr2Nb3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57198015 _cell_length_b 5.57198015 _cell_length_c 8.43064909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Tc _chemical_formula_sum 'Zr4 Nb6 Tc2' _cell_volume 226.67872745 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43903284 1 Zr Zr1 1 0.66666700 0.33333300 0.56096716 1 Zr Zr2 1 0.66666700 0.33333300 0.93903284 1 Zr Zr3 1 0.33333300 0.66666700 0.06096716 1 Nb Nb4 1 0.83196219 0.16803781 0.25000000 1 Nb Nb5 1 0.83196219 0.66392538 0.25000000 1 Nb Nb6 1 0.33607562 0.16803781 0.25000000 1 Nb Nb7 1 0.16803781 0.83196219 0.75000000 1 Nb Nb8 1 0.16803781 0.33607562 0.75000000 1 Nb Nb9 1 0.66392438 0.83196219 0.75000000 1 Tc Tc10 1 -0.00000000 1.00000000 0.49999900 1 Tc Tc11 1 -0.00000000 1.00000000 0.00000000 1 " LiSiNi2,agm002342858,0.253023792616879,312.9690754087143,241.42152714393745,0.0153521788271495,"# generated using pymatgen data_LiSiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87322196 _cell_length_b 3.87322196 _cell_length_c 3.87322196 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiNi2 _chemical_formula_sum 'Li1 Si1 Ni2' _cell_volume 41.08678493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 -0.25000000 0.75000000 -0.25000000 1 " ScZr2Tc,agm003166206,0.9020941533724824,190.4958749169496,164.14348264950644,10.179166715995526,"# generated using pymatgen data_Zr2ScTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29805462 _cell_length_b 3.29805462 _cell_length_c 7.32148996 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScTc _chemical_formula_sum 'Zr2 Sc1 Tc1' _cell_volume 79.63704892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71239631 1 Zr Zr1 1 0.00000000 0.00000000 0.28760360 1 Sc Sc2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.49999995 1 " BeNaPd2,agm001144266,0.1934656718667823,303.5580366851441,189.12696284035587,3.832680715840747e-05,"# generated using pymatgen data_NaBePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78144378 _cell_length_b 2.78144378 _cell_length_c 7.38278066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBePd2 _chemical_formula_sum 'Na1 Be1 Pd2' _cell_volume 57.11636210 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1 Be Be1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.81279359 1 Pd Pd3 1 0.00000000 0.00000000 0.18720641 1 " MgGaRhPd,agm001362978,0.2142593665733594,214.7576809391128,176.0347797111272,0.0005465126041064,"# generated using pymatgen data_MgGaPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30892273 _cell_length_b 4.30892273 _cell_length_c 4.30892273 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaPdRh _chemical_formula_sum 'Mg1 Ga1 Pd1 Rh1' _cell_volume 56.57064382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " CrMnRu,subst1117596,0.5719666805465553,308.9773519693941,280.25756931604803,5.659890907589565,"# generated using pymatgen data_MnCrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97952960 _cell_length_b 3.97952960 _cell_length_c 2.56353369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCrRu _chemical_formula_sum 'Mn1 Cr1 Ru1' _cell_volume 35.15872682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.66669537 1 Mn Mn1 1 0.66666700 0.33333300 0.16667924 1 Cr Cr2 1 0.00000000 0.00000000 0.16662539 1 " VMn4Os,agm001186984,0.5709966799738789,316.4525781775283,276.8011125128063,5.564109357495318,"# generated using pymatgen data_Mn4VOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58584305 _cell_length_b 4.58584305 _cell_length_c 4.58584305 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4VOs _chemical_formula_sum 'Mn4 V1 Os1' _cell_volume 68.19343450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87114800 1.62371600 -0.37628400 1 Mn Mn1 1 -0.37628400 1.12885200 -0.37628400 1 Mn Mn2 1 -0.37628400 1.62371600 -0.87114800 1 Mn Mn3 1 -0.37628400 1.62371600 -0.37628400 1 V V4 1 -0.75000000 2.25000000 -0.75000000 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 " Mg2RhPt,agm001213371,0.1172241527823589,246.97302574849544,171.80183445709616,2.978237320759928e-49,"# generated using pymatgen data_Mg2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34970700 _cell_length_b 4.34970700 _cell_length_c 3.15404649 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PtRh _chemical_formula_sum 'Mg2 Pt1 Rh1' _cell_volume 59.67440519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Mg Mg1 1 0.00000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.50000028 1 Rh Rh3 1 0.50000000 0.50000000 0.50000028 1 " P2VTc,agm003632243,0.5513335813060487,310.193441915337,237.89261922419223,4.258976540717816,"# generated using pymatgen data_VTcP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12788181 _cell_length_b 3.12788072 _cell_length_c 6.21242995 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcP2 _chemical_formula_sum 'V1 Tc1 P2' _cell_volume 52.63717860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.66666672 0.33333345 0.25787188 1 P P3 1 0.33333351 0.66666701 0.74212832 1 " ZrHf,agm002033817,0.6309566736066283,164.15765535047322,140.76454850571648,3.846272953153511,"# generated using pymatgen data_HfZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17689738 _cell_length_b 5.04737831 _cell_length_c 5.50399377 _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 'Hf2 Zr2' _cell_volume 88.25655615 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.08145842 1 Hf Hf1 1 0.50000000 0.50000006 0.91854181 1 Zr Zr2 1 0.50000000 0.00000000 0.58455711 1 Zr Zr3 1 0.00000000 0.50000006 0.41544312 1 " Cr2WRe,agm003177118,0.6802583517675015,282.4508873895949,249.70769886622097,8.366035861898025,"# generated using pymatgen data_Cr2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20827646 _cell_length_b 4.20827646 _cell_length_c 2.97412785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2ReW _chemical_formula_sum 'Cr2 Re1 W1' _cell_volume 52.67058697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.49999972 1 W W3 1 0.00000000 0.00000000 0.49999972 1 " MnNb2Ti,subst1308691,1.1340321522070942,218.4396108868129,169.781874721074,15.349434387043724,"# generated using pymatgen data_TiMnNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10566194 _cell_length_b 4.41796127 _cell_length_c 4.41796127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnNb2 _chemical_formula_sum 'Ti1 Mn1 Nb2' _cell_volume 60.61749550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.50000000 0.00000000 0.00000000 1 " AlV2W,agm001146330,0.3768475450474392,296.04944241885244,257.2604008437634,0.7654452361588486,"# generated using pymatgen data_AlV2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12645568 _cell_length_b 3.12645568 _cell_length_c 5.79971910 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2W _chemical_formula_sum 'Al1 V2 W1' _cell_volume 56.69065987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000000 1 V V1 1 0.00000000 0.00000000 0.75881709 1 V V2 1 0.00000000 0.00000000 0.24118286 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " LiGaRhPd,agm001361099,0.1097559887408375,275.284437473855,211.44956807789617,2.509962997607536e-168,"# generated using pymatgen data_LiGaPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17234154 _cell_length_b 4.17234154 _cell_length_c 4.17234154 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaPdRh _chemical_formula_sum 'Li1 Ga1 Pd1 Rh1' _cell_volume 51.35994593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " LiAlCuPd,agm001342870,0.2792135598617042,276.22745823272976,185.50035957078512,0.0421407880426501,"# generated using pymatgen data_LiAlCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16910858 _cell_length_b 4.16910858 _cell_length_c 4.16910858 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlCuPd _chemical_formula_sum 'Li1 Al1 Cu1 Pd1' _cell_volume 51.24064900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd3 1 -0.25000000 0.75000000 -0.25000000 1 " O6TcOs,agm003762614,0.23346454317169,716.8903317613014,524.6190485343085,0.0091567138709962,"# generated using pymatgen data_TcOsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26765976 _cell_length_b 5.26765976 _cell_length_c 5.26765976 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcOsO6 _chemical_formula_sum 'Tc1 Os1 O6' _cell_volume 103.35658447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 -0.24918190 1.24918190 -0.24918190 1 O O3 1 -0.24918190 1.75081810 -0.75081810 1 O O4 1 -0.24918190 1.24918190 -0.75081810 1 O O5 1 -0.75081810 1.24918190 -0.24918190 1 O O6 1 -0.75081810 1.75081810 -0.75081810 1 O O7 1 -0.75081810 1.75081810 -0.24918190 1 " HMoTc2Rh,agm001626182,0.7086160363371238,341.06033279550286,227.8669700226334,8.518413256519864,"# generated using pymatgen data_Tc2MoHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91203618 _cell_length_b 3.91203618 _cell_length_c 3.83401453 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoHRh _chemical_formula_sum 'Tc2 Mo1 H1 Rh1' _cell_volume 58.67586204 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.50000020 1 " Sc2ZnRu,agm003186702,0.3819791986822842,220.02170837711265,174.54267541016077,0.5658137368262278,"# generated using pymatgen data_Sc2ZnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23635467 _cell_length_b 3.23635467 _cell_length_c 6.50059054 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnRu _chemical_formula_sum 'Sc2 Zn1 Ru1' _cell_volume 68.08713041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73290436 1 Sc Sc1 1 0.00000000 0.00000000 0.26709544 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999990 1 " HNbTc2Pt,agm001627475,0.6540586402391687,313.7667623408531,222.8218841145866,6.75905990681068,"# generated using pymatgen data_NbTc2HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91680830 _cell_length_b 3.91680830 _cell_length_c 4.01528077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2HPt _chemical_formula_sum 'Nb1 Tc2 H1 Pt1' _cell_volume 61.59997723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 0.50000000 0.50000000 0.49999980 1 " NbTcTaW,agm001391032,0.2391988562756126,257.04492901143584,237.7676394366609,0.0063020146094811,"# generated using pymatgen data_TaNbTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49883611 _cell_length_b 4.49883611 _cell_length_c 4.49883611 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbTcW _chemical_formula_sum 'Ta1 Nb1 Tc1 W1' _cell_volume 64.38512137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " PCr3,agm003263796,0.4312404535458441,403.57290627130607,380.2151009067101,2.4255393944157246,"# generated using pymatgen data_Cr3P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40903359 _cell_length_b 4.40903359 _cell_length_c 4.40903359 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3P _chemical_formula_sum 'Cr6 P2' _cell_volume 85.70974886 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.75000000 0.50000000 0.00000000 1 Cr Cr1 1 0.25000000 0.50000000 0.00000000 1 Cr Cr2 1 0.00000000 0.75000000 0.50000000 1 Cr Cr3 1 0.00000000 0.25000000 0.50000000 1 Cr Cr4 1 0.50000000 0.00000000 0.25000000 1 Cr Cr5 1 0.50000000 0.00000000 0.75000000 1 P P6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.50000000 0.50000000 0.50000000 1 " Hf2Nb2Ta2,subst2205424,1.6410618461352768,136.61389082350203,105.40936635644806,15.005014920467435,"# generated using pymatgen data_HfTaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30290416 _cell_length_b 3.30290416 _cell_length_c 10.39271016 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNb _chemical_formula_sum 'Hf2 Ta2 Nb2' _cell_volume 113.37590323 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.57902482 1 Nb Nb1 1 0.50000000 0.00000000 0.42097518 1 Ta Ta2 1 0.50000000 0.00000000 0.72952179 1 Ta Ta3 1 0.00000000 0.50000000 0.27047821 1 Hf Hf4 1 0.00000000 0.50000000 0.90111291 1 Hf Hf5 1 0.50000000 0.00000000 0.09888709 1 " N2LuTa,agm002290660,1.1932458789964877,335.82878493888,158.4202872597175,15.585482184865263,"# generated using pymatgen data_LuTaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54183609 _cell_length_b 5.54183616 _cell_length_c 5.54183609 _cell_angle_alpha 33.26304769 _cell_angle_beta 33.26299208 _cell_angle_gamma 33.26304769 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTaN2 _chemical_formula_sum 'Lu1 Ta1 N2' _cell_volume 45.58496167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.49999971 0.50000122 0.49999971 1 N N2 1 0.75592830 0.75593059 0.75592830 1 N N3 1 0.24407111 0.24407185 0.24407111 1 " HNLa2,agm005113338,0.3718084545790755,388.281870219244,241.7387284595136,0.6608765341268169,"# generated using pymatgen data_La2HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60040922 _cell_length_b 6.60041053 _cell_length_c 6.60040922 _cell_angle_alpha 31.62356980 _cell_angle_beta 31.62355961 _cell_angle_gamma 31.62356980 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2HN _chemical_formula_sum 'La2 H1 N1' _cell_volume 70.19898045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92214305 0.92214012 0.92214305 1 La La1 1 0.74147988 0.74147752 0.74147988 1 H H2 1 0.50086946 0.50086787 0.50086946 1 N N3 1 0.33549755 0.33549648 0.33549755 1 " Rh3Sn,agm001830323,0.4722384193547823,194.6274635757282,171.36851045445576,1.6761700970798892,"# generated using pymatgen data_SnRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90727464 _cell_length_b 3.90727464 _cell_length_c 3.90727464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnRh3 _chemical_formula_sum 'Sn1 Rh3' _cell_volume 59.65156140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.50000000 0.50000000 1 Rh Rh1 1 0.00000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " MgZnZrRh,agm001369821,0.541380557883115,174.67365541806768,136.74880816898175,2.295943857396819,"# generated using pymatgen data_MgZrZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54146923 _cell_length_b 4.54146923 _cell_length_c 4.54146923 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrZnRh _chemical_formula_sum 'Mg1 Zr1 Zn1 Rh1' _cell_volume 66.23295464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Zr Zr1 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " MoOs3,agm003189950,0.4961328226807292,246.3081843713492,231.53471493066243,2.7828091571393907,"# generated using pymatgen data_MoOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14373679 _cell_length_b 5.14373679 _cell_length_c 5.14373679 _cell_angle_alpha 55.20435232 _cell_angle_beta 64.62411570 _cell_angle_gamma 30.91798173 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs3 _chemical_formula_sum 'Mo1 Os3' _cell_volume 56.81934221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 0.00194983 0.49805027 1 Os Os1 1 0.25239813 0.33193971 0.92045842 1 Os Os2 1 0.00000009 0.00083699 0.99916311 1 Os Os3 1 0.74760212 0.33193994 0.41566217 1 " LiAlScNi,agm001356787,0.4026766163177409,309.104269974908,252.799539318974,1.1201237233242445,"# generated using pymatgen data_LiScAlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32506432 _cell_length_b 4.32506432 _cell_length_c 4.32506432 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScAlNi _chemical_formula_sum 'Li1 Sc1 Al1 Ni1' _cell_volume 57.20878342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " Be2Zr,agm003203527,0.3639888451064668,457.64715456148537,332.6825813713849,0.7893970187363689,"# generated using pymatgen data_ZrBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79907960 _cell_length_b 3.79907827 _cell_length_c 6.40335246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe2 _chemical_formula_sum 'Zr2 Be4' _cell_volume 80.03770414 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999991 1 Zr Zr1 1 0.00000000 0.00000000 0.74999979 1 Be Be2 1 0.66666672 0.33333345 0.48022843 1 Be Be3 1 0.33333351 0.66666701 0.98022825 1 Be Be4 1 0.33333351 0.66666701 0.51977133 1 Be Be5 1 0.66666672 0.33333345 0.01977145 1 " ScY,agm003165799,0.6314722117775908,168.31280388774886,148.35353877562616,4.059954735951942,"# generated using pymatgen data_YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39382934 _cell_length_b 3.39382934 _cell_length_c 9.41712299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc _chemical_formula_sum 'Y2 Sc2' _cell_volume 108.46715339 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63675880 1 Y Y1 1 0.00000000 0.50000000 0.36324102 1 Sc Sc2 1 0.50000000 0.00000000 0.11271107 1 Sc Sc3 1 0.00000000 0.50000000 0.88728878 1 " H4Cr3Ni,agm002340298,0.7321400858425996,402.8011218264603,266.02810380299934,10.763120112788078,"# generated using pymatgen data_Cr3NiH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71508224 _cell_length_b 3.71508224 _cell_length_c 3.71508224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3NiH4 _chemical_formula_sum 'Cr3 Ni1 H4' _cell_volume 51.27495603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.50000000 0.50000000 1 Cr Cr1 1 0.50000000 0.00000000 0.50000000 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.50000000 0.00000000 0.00000000 1 H H5 1 0.00000000 0.50000000 0.00000000 1 H H6 1 0.00000000 0.00000000 0.50000000 1 H H7 1 0.50000000 0.50000000 0.50000000 1 " Nb5Mo3,agm003290414,0.4174262942388578,254.88762979914443,227.8863804900195,1.229010810569004,"# generated using pymatgen data_Nb5Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20728326 _cell_length_b 3.20728326 _cell_length_c 12.91434736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5Mo3 _chemical_formula_sum 'Nb5 Mo3' _cell_volume 132.84557697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24456233 1 Nb Nb1 1 0.50000000 0.50000000 0.62171698 1 Nb Nb2 1 0.50000000 0.50000000 0.37828305 1 Nb Nb3 1 0.00000000 0.00000000 0.75543769 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Mo Mo5 1 0.50000000 0.50000000 0.12465449 1 Mo Mo6 1 0.50000000 0.50000000 0.87534556 1 Mo Mo7 1 0.00000000 0.00000000 0.50000002 1 " P2Y3,agm003287978,0.2017138549783897,230.45596025741588,170.0417068417855,0.000117342516792,"# generated using pymatgen data_Y3P2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.78178897 _cell_length_b 9.78178790 _cell_length_c 9.78178897 _cell_angle_alpha 23.09977698 _cell_angle_beta 23.09977290 _cell_angle_gamma 23.09977698 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3P2 _chemical_formula_sum 'Y3 P2' _cell_volume 126.45515709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.22354602 0.22354699 0.22354602 1 Y Y2 1 0.77645292 0.77645627 0.77645292 1 P P3 1 0.60922080 0.60922343 0.60922080 1 P P4 1 0.39077814 0.39077983 0.39077814 1 " Ru2TaTi,subst44595,0.854422548584515,216.4734291694498,197.97868503192157,11.045945046550612,"# generated using pymatgen data_TaTiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37665416 _cell_length_b 4.37665416 _cell_length_c 4.37665416 _cell_angle_alpha 60.00198704 _cell_angle_beta 60.00198704 _cell_angle_gamma 60.00198704 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiRu2 _chemical_formula_sum 'Ta1 Ti1 Ru2' _cell_volume 59.28314816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ti Ti1 1 0.75000300 0.75000300 0.75000300 1 Ru Ru2 1 0.00000210 0.00000210 0.00000210 1 Ru Ru3 1 0.49999590 0.49999590 0.49999590 1 " Si2TiCu,agm002186624,0.3175914891867422,379.7615273932048,339.0793527434752,0.28090224094164,"# generated using pymatgen data_TiCuSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57074492 _cell_length_b 3.57074492 _cell_length_c 8.40429450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuSi2 _chemical_formula_sum 'Ti2 Cu2 Si4' _cell_volume 107.15659808 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26766771 1 Ti Ti1 1 0.50000000 0.00000000 0.73233225 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.50000000 0.50000000 0.50000000 1 Si Si5 1 0.00000000 0.00000000 0.50000000 1 Si Si6 1 0.50000000 0.00000000 0.18988891 1 Si Si7 1 0.00000000 0.50000000 0.81011105 1 " Li2ZnPd,agm001211278,0.3253474525732667,284.70692417977847,180.58637381112425,0.184234998922348,"# generated using pymatgen data_Li2ZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70834105 _cell_length_b 3.70834105 _cell_length_c 3.92606888 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ZnPd _chemical_formula_sum 'Li2 Zn1 Pd1' _cell_volume 53.99048798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.50000000 0.50000000 0.49999981 1 Pd Pd3 1 0.00000000 0.00000000 0.49999981 1 " BiGeNb6,subst82184,0.8462901575901739,215.50334856946216,188.7223769304067,10.359132426040992,"# generated using pymatgen data_Nb6GeBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21582466 _cell_length_b 5.21582466 _cell_length_c 5.21582466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GeBi _chemical_formula_sum 'Nb6 Ge1 Bi1' _cell_volume 141.89560693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74195341 1 Nb Nb1 1 0.50000000 0.25804659 0.00000000 1 Nb Nb2 1 0.74195341 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.25804659 1 Nb Nb4 1 0.50000000 0.74195341 0.00000000 1 Nb Nb5 1 0.25804659 0.00000000 0.50000000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 Bi Bi7 1 0.00000000 0.00000000 0.00000000 1 " ZnMoPt2,agm001118902,0.4087420668543734,210.03912339466484,178.2177859782666,0.8581621836626351,"# generated using pymatgen data_ZnMoPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75088062 _cell_length_b 2.75088062 _cell_length_c 7.64299995 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnMoPt2 _chemical_formula_sum 'Zn1 Mo1 Pt2' _cell_volume 57.83721128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.49999993 1 Pt Pt2 1 0.00000000 0.00000000 0.75399000 1 Pt Pt3 1 0.00000000 0.00000000 0.24600989 1 " AlScZnPd,agm001368302,0.3897495301194469,204.95228273652936,140.35952279539745,0.5148904316851736,"# generated using pymatgen data_ScAlZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45955756 _cell_length_b 4.45955756 _cell_length_c 4.45955756 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlZnPd _chemical_formula_sum 'Sc1 Al1 Zn1 Pd1' _cell_volume 62.71339650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 -0.50000000 1.50000000 -0.50000000 1 " TiNb2Re,agm001116456,0.5592453005117123,255.16516798950988,231.72577542348185,4.341728965824816,"# generated using pymatgen data_TiNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15928530 _cell_length_b 3.15928530 _cell_length_c 6.55841723 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Re _chemical_formula_sum 'Ti1 Nb2 Re1' _cell_volume 65.46011077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Nb Nb1 1 0.00000000 0.00000000 0.76022560 1 Nb Nb2 1 0.00000000 0.00000000 0.23977426 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Hf4Nb8,subst715117,0.8098442412109556,181.40652764681872,154.35087509644794,7.761055619002418,"# generated using pymatgen data_HfNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49383841 _cell_length_b 5.49383840 _cell_length_c 8.80604122 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2 _chemical_formula_sum 'Hf4 Nb8' _cell_volume 230.17762674 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43635077 1 Hf Hf1 1 0.66666700 0.33333300 0.93635077 1 Hf Hf2 1 0.66666700 0.33333300 0.56364923 1 Hf Hf3 1 0.33333300 0.66666700 0.06364923 1 Nb Nb4 1 0.17166028 0.34332057 0.75000000 1 Nb Nb5 1 0.17166128 0.82833872 0.75000000 1 Nb Nb6 1 0.34332257 0.17166128 0.25000000 1 Nb Nb7 1 0.82833872 0.65667843 0.25000000 1 Nb Nb8 1 0.00000100 0.00000000 0.00000000 1 Nb Nb9 1 0.65667743 0.82833872 0.75000000 1 Nb Nb10 1 0.82833772 0.17166128 0.25000000 1 Nb Nb11 1 0.00000100 0.00000000 0.50000000 1 " TiCuRh,agm001846086,0.225689347427518,238.2357700846911,190.74357572891927,0.0017693877507798,"# generated using pymatgen data_TiCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66113013 _cell_length_b 4.66113013 _cell_length_c 4.66113013 _cell_angle_alpha 57.08533771 _cell_angle_beta 39.49368843 _cell_angle_gamma 39.49368843 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuRh _chemical_formula_sum 'Ti1 Cu1 Rh1' _cell_volume 40.62024295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.95296438 0.95296438 1 Cu Cu1 1 0.00000000 0.28551133 0.28551133 1 Rh Rh2 1 0.00000000 0.61152272 0.61152272 1 " BeAlNi2,agm003626519,0.220277952456944,380.3744344883703,304.4401049817308,0.0017287744920574,"# generated using pymatgen data_BeAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63682547 _cell_length_b 2.63682547 _cell_length_c 5.88132055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlNi2 _chemical_formula_sum 'Be1 Al1 Ni2' _cell_volume 40.89193112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.50000000 1 Ni Ni2 1 0.00000000 0.00000000 0.77911713 1 Ni Ni3 1 0.00000000 0.00000000 0.22088291 1 " Nb2TaW,agm002713227,0.608355474852345,218.41541582488404,186.75343614443497,4.585005839038596,"# generated using pymatgen data_TaNb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58089745 _cell_length_b 4.58089745 _cell_length_c 4.58089745 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2W _chemical_formula_sum 'Ta1 Nb2 W1' _cell_volume 67.97304281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Nb Nb2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " MgZr3,agm003165208,0.6097904946468429,181.09466240514956,162.8824364554858,4.0218116222996105,"# generated using pymatgen data_MgZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42047705 _cell_length_b 4.42047705 _cell_length_c 4.42047705 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr3 _chemical_formula_sum 'Mg1 Zr3' _cell_volume 86.37885038 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.50000000 1 Zr Zr2 1 0.00000000 0.50000000 0.00000000 1 Zr Zr3 1 0.50000000 0.00000000 0.00000000 1 " TiCrRe2,agm001116742,0.4717245206918154,279.51080989333497,251.4926024466136,2.4472855647902656,"# generated using pymatgen data_TiCrRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01082940 _cell_length_b 3.01082940 _cell_length_c 6.08415458 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrRe2 _chemical_formula_sum 'Ti1 Cr1 Re2' _cell_volume 55.15343122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Cr Cr1 1 0.50000000 0.50000000 0.00000000 1 Re Re2 1 0.00000000 0.00000000 0.76084571 1 Re Re3 1 0.00000000 0.00000000 0.23915449 1 " H2PCr2,agm002925590,0.7090294986665543,457.9655882581628,319.1628989795316,11.94130933979531,"# generated using pymatgen data_Cr2PH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18336124 _cell_length_b 5.18336124 _cell_length_c 5.18336124 _cell_angle_alpha 45.32771109 _cell_angle_beta 31.62202775 _cell_angle_gamma 31.62202775 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2PH2 _chemical_formula_sum 'Cr2 P1 H2' _cell_volume 38.16061251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64075188 0.64075188 1 Cr Cr1 1 0.00000000 0.35924827 0.35924827 1 P P2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000012 0.25000012 1 H H4 1 0.50000000 0.25000012 0.75000012 1 " HAuNb2Zr,subst235910,0.9822861868071924,221.8401905215439,138.3260237707838,10.074566022166524,"# generated using pymatgen data_ZrNb2HAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07337161 _cell_length_b 4.07337161 _cell_length_c 4.50663255 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2HAu _chemical_formula_sum 'Zr1 Nb2 H1 Au1' _cell_volume 74.77565295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 Zr Zr4 1 0.00000000 0.00000000 0.50000000 1 " SiFe,agm003264260,0.2084483139290399,407.6065733526952,370.8247058730148,0.0006004431604326,"# generated using pymatgen data_FeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40193256 _cell_length_b 4.40193256 _cell_length_c 4.40193256 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSi _chemical_formula_sum 'Fe4 Si4' _cell_volume 85.29629247 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.11285080 0.61285080 0.88714920 1 Fe Fe1 1 0.38714920 0.38714920 0.38714920 1 Fe Fe2 1 0.88714920 0.11285080 0.61285080 1 Fe Fe3 1 0.61285080 0.88714920 0.11285080 1 Si Si4 1 0.40875960 0.90875960 0.59124040 1 Si Si5 1 0.09124040 0.09124040 0.09124040 1 Si Si6 1 0.59124040 0.40875960 0.90875960 1 Si Si7 1 0.90875960 0.59124040 0.40875960 1 " NiRh2W,agm003192838,0.3240227530215695,247.10455966737325,228.0434077937788,0.2243867229449797,"# generated using pymatgen data_NiRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55198567 _cell_length_b 4.55198567 _cell_length_c 4.55198567 _cell_angle_alpha 72.20790140 _cell_angle_beta 49.24831743 _cell_angle_gamma 49.24831743 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiRh2W _chemical_formula_sum 'Ni1 Rh2 W1' _cell_volume 52.91989488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.50000000 0.50000000 1 Rh Rh1 1 0.50000000 0.25000000 -0.25000000 1 Rh Rh2 1 -0.50000000 0.75000000 0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " AlTi2Hg,agm001117116,0.2754337789446369,280.45537213187595,235.71756202452116,0.0456266381786327,"# generated using pymatgen data_Ti2AlHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84458150 _cell_length_b 2.84458150 _cell_length_c 8.26433703 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlHg _chemical_formula_sum 'Ti2 Al1 Hg1' _cell_volume 66.87207240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76568327 1 Ti Ti1 1 0.00000000 0.00000000 0.23431660 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.49999993 1 " VNiGa,agm001835752,0.3172851620270965,273.5745157563827,240.8915367229235,0.1978989327736421,"# generated using pymatgen data_VGaNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50073824 _cell_length_b 5.50073824 _cell_length_c 5.50073824 _cell_angle_alpha 40.11736858 _cell_angle_beta 28.07125571 _cell_angle_gamma 28.07125571 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaNi _chemical_formula_sum 'V1 Ga1 Ni1' _cell_volume 36.78411679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.61052639 0.61052639 1 Ga Ga1 1 0.00000000 0.29107099 0.29107099 1 Ni Ni2 1 0.00000000 0.94840128 0.94840128 1 " TiNbTa,agm001259673,1.3140169282794083,184.9631696879921,150.1815390852361,16.489128309865766,"# generated using pymatgen data_TaTiNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57574558 _cell_length_b 4.57574398 _cell_length_c 2.84856177 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNb _chemical_formula_sum 'Ta1 Ti1 Nb1' _cell_volume 51.65112777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.96053282 1 Ti Ti1 1 0.66666672 0.33333345 0.35233087 1 Nb Nb2 1 0.33333351 0.66666701 0.68713727 1 " RhTaOs,agm003609420,0.2966347152388779,203.79195503969817,173.99618056027285,0.0758460876273041,"# generated using pymatgen data_TaOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37226583 _cell_length_b 4.37226430 _cell_length_c 5.40095067 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOsRh _chemical_formula_sum 'Ta2 Os2 Rh2' _cell_volume 89.41569516 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.74999996 1 Ta Ta1 1 0.33333351 0.66666701 0.24999996 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.66666672 0.33333345 0.24999996 1 Rh Rh5 1 0.33333351 0.66666701 0.74999996 1 " ZnTc5,agm003198803,0.6014888430059202,249.0691429555278,230.72768718698708,5.460683958093748,"# generated using pymatgen data_ZnTc5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67630301 _cell_length_b 4.67630137 _cell_length_c 4.37099186 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTc5 _chemical_formula_sum 'Zn1 Tc5' _cell_volume 82.77814974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Tc Tc1 1 0.67208440 0.00000000 0.00000000 1 Tc Tc2 1 0.32791565 0.32791571 0.00000000 1 Tc Tc3 1 0.00000018 0.67208476 0.00000000 1 Tc Tc4 1 0.66666672 0.33333345 0.50000011 1 Tc Tc5 1 0.33333351 0.66666701 0.50000011 1 " CuRh2,agm003158109,0.2850681742519002,264.0371785476029,247.04682103116815,0.0707810369364394,"# generated using pymatgen data_CuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65046660 _cell_length_b 2.65046567 _cell_length_c 6.39753195 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRh2 _chemical_formula_sum 'Cu1 Rh2' _cell_volume 38.92132031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.33333351 0.66666701 0.66924327 1 Rh Rh2 1 0.66666672 0.33333345 0.33075678 1 " AlRh2Cd,agm003269512,0.1252941619966378,251.85135157539355,205.0363116082065,1.711863840127395e-27,"# generated using pymatgen data_AlCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00414907 _cell_length_b 3.00414907 _cell_length_c 6.44204919 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCdRh2 _chemical_formula_sum 'Al1 Cd1 Rh2' _cell_volume 58.13892455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Cd Cd1 1 0.50000000 0.50000000 0.50000005 1 Rh Rh2 1 0.00000000 0.00000000 0.77834259 1 Rh Rh3 1 0.00000000 0.00000000 0.22165750 1 " H2Mo2Os,agm002924372,0.7770474067155188,372.089675952301,208.56742043439735,9.681154217284409,"# generated using pymatgen data_Mo2H2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41107306 _cell_length_b 6.41107306 _cell_length_c 6.41107306 _cell_angle_alpha 36.83159898 _cell_angle_beta 25.81557304 _cell_angle_gamma 25.81557304 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2H2Os _chemical_formula_sum 'Mo2 H2 Os1' _cell_volume 49.90228160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64780912 0.64780912 1 Mo Mo1 1 0.00000000 0.35219114 0.35219114 1 H H2 1 -0.50000000 0.75000007 0.25000007 1 H H3 1 0.50000000 0.25000007 -0.24999993 1 Os Os4 1 0.00000000 0.00000000 0.00000000 1 " Be4SiRe,agm003195942,0.6561036518211829,510.52580030467385,371.78685049640114,11.369873753346791,"# generated using pymatgen data_Be4ReSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28150434 _cell_length_b 4.28150434 _cell_length_c 4.28150434 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4ReSi _chemical_formula_sum 'Be4 Re1 Si1' _cell_volume 55.49759567 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37704710 1.62295290 -0.37704710 1 Be Be1 1 -0.37704710 1.62295290 -0.86885870 1 Be Be2 1 -0.37704710 1.13114130 -0.37704710 1 Be Be3 1 -0.86885870 1.62295290 -0.37704710 1 Re Re4 1 -0.75000000 2.25000000 -0.75000000 1 Si Si5 1 0.00000000 0.00000000 0.00000000 1 " LiMgAg2,agm003189693,0.2215347802377551,266.33362553152693,180.1791905984612,0.0011517940916455,"# generated using pymatgen data_LiMgAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98339475 _cell_length_b 4.98339475 _cell_length_c 4.98339475 _cell_angle_alpha 47.68907951 _cell_angle_beta 69.73776408 _cell_angle_gamma 47.68826916 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAg2 _chemical_formula_sum 'Li1 Mg1 Ag2' _cell_volume 66.37454000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999665 0.00000000 0.49999665 1 Mg Mg1 1 0.75000034 0.49999970 0.25000064 1 Ag Ag2 1 0.00000232 0.00000000 0.00000232 1 Ag Ag3 1 0.24999975 0.50000000 0.74999975 1 " ScNbTcOs,agm001388726,0.3787057176988261,253.76995586408088,230.86643006452235,0.7082576241510246,"# generated using pymatgen data_ScNbTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46976195 _cell_length_b 4.46976195 _cell_length_c 4.46976195 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbTcOs _chemical_formula_sum 'Sc1 Nb1 Tc1 Os1' _cell_volume 63.14488614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " GaNb2Ta,agm001136565,0.3482141673084864,232.65115181607783,214.05068222298928,0.3710578331672691,"# generated using pymatgen data_TaNb2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36093939 _cell_length_b 3.36093939 _cell_length_c 5.95998743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Ga _chemical_formula_sum 'Ta1 Nb2 Ga1' _cell_volume 67.32350299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.75907794 1 Nb Nb2 1 0.00000000 0.00000000 0.24092206 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " MoHfTaRe,agm001391531,0.3509235130482037,227.61836101630777,204.15919455076812,0.3745640487407734,"# generated using pymatgen data_HfTaReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54697012 _cell_length_b 4.54697012 _cell_length_c 4.54697012 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaReMo _chemical_formula_sum 'Hf1 Ta1 Re1 Mo1' _cell_volume 66.47392186 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 -0.25000000 0.75000000 -0.25000000 1 " Al5NiHf,agm002134273,0.3678383668299391,290.4018007757879,236.7470008102661,0.6023450730714395,"# generated using pymatgen data_HfAl5Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08692607 _cell_length_b 4.08692607 _cell_length_c 6.62989730 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl5Ni _chemical_formula_sum 'Hf1 Al5 Ni1' _cell_volume 110.73894047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.30110762 1 Al Al2 1 0.00000000 0.50000000 0.69889238 1 Al Al3 1 0.50000000 0.00000000 0.30110762 1 Al Al4 1 0.50000000 0.00000000 0.69889238 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Ni Ni6 1 0.00000000 0.00000000 0.50000000 1 " V2CrTc,agm001155835,0.2771179620656513,354.8808726080614,326.473025154017,0.0678669186062219,"# generated using pymatgen data_V2CrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93367907 _cell_length_b 2.93367907 _cell_length_c 5.87984974 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrTc _chemical_formula_sum 'V2 Cr1 Tc1' _cell_volume 50.60476723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75757422 1 V V1 1 0.00000000 0.00000000 0.24242578 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " Nb2Tc3W,agm003438998,0.5743991445388402,243.59221672904357,223.1927633352808,4.569151157853808,"# generated using pymatgen data_Nb2Tc3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13325931 _cell_length_b 3.13325931 _cell_length_c 9.42572758 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tc3W _chemical_formula_sum 'Nb2 Tc3 W1' _cell_volume 92.53532637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83369624 1 Nb Nb1 1 0.50000000 0.50000000 0.16630389 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.66225610 1 Tc Tc4 1 0.00000000 0.00000000 0.33774403 1 W W5 1 0.50000000 0.50000000 0.50000007 1 " TiTc3,agm002191466,0.9987930486175796,222.540204314982,200.46213645631505,14.7749582343368,"# generated using pymatgen data_TiTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32185344 _cell_length_b 4.32185344 _cell_length_c 4.32185344 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc3 _chemical_formula_sum 'Ti1 Tc3' _cell_volume 57.08146449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.25000000 0.25000000 0.25000000 1 Tc Tc2 1 0.75000000 0.75000000 0.75000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " AlTiNi2,agm002327186,0.5257946461403783,200.19860303932356,165.37087234832364,2.4949824925304926,"# generated using pymatgen data_TiAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12139553 _cell_length_b 4.12139553 _cell_length_c 4.12139553 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlNi2 _chemical_formula_sum 'Ti1 Al1 Ni2' _cell_volume 49.50144658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " HCr2NiOs,agm001616571,0.7032314786121338,326.4201152471575,242.3267499811521,8.874120392882249,"# generated using pymatgen data_Cr2NiHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67302959 _cell_length_b 3.67302959 _cell_length_c 3.58547925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2NiHOs _chemical_formula_sum 'Cr2 Ni1 H1 Os1' _cell_volume 48.37222533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.50000000 0.50000000 0.50000000 1 " AlCr4Ta,agm003204345,0.2800415790288834,358.5791379735223,326.02030805403064,0.0765295500482338,"# generated using pymatgen data_TaAlCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77956862 _cell_length_b 4.77956862 _cell_length_c 4.77956862 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlCr4 _chemical_formula_sum 'Ta1 Al1 Cr4' _cell_volume 77.20600957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 -0.62587180 1.37412820 -0.12238460 1 Cr Cr3 1 -0.62587180 1.87761540 -0.62587180 1 Cr Cr4 1 -0.12238460 1.37412820 -0.62587180 1 Cr Cr5 1 -0.62587180 1.37412820 -0.62587180 1 " AlTi6Pb,agm003771471,0.5589654299875862,245.58240269271775,206.6508269765248,3.872068231229545,"# generated using pymatgen data_Ti6AlPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80368965 _cell_length_b 5.80368762 _cell_length_c 4.68824371 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6AlPb _chemical_formula_sum 'Ti6 Al1 Pb1' _cell_volume 136.75681259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00286011 0.50143021 0.00000000 1 Ti Ti1 1 0.49857019 0.99714038 0.00000000 1 Ti Ti2 1 0.49857011 0.50143021 0.00000000 1 Ti Ti3 1 0.33971669 0.16985838 0.49999988 1 Ti Ti4 1 0.83014186 0.66028371 0.49999988 1 Ti Ti5 1 0.83014169 0.16985838 0.49999988 1 Al Al6 1 0.33333351 0.66666701 0.49999988 1 Pb Pb7 1 0.00000000 0.00000000 0.00000000 1 " TiNbTc2,agm001116469,0.321240260084138,295.0877848190736,275.4996094700392,0.2518958600589602,"# generated using pymatgen data_TiNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11567793 _cell_length_b 3.11567793 _cell_length_c 6.21388624 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbTc2 _chemical_formula_sum 'Ti1 Nb1 Tc2' _cell_volume 60.32098341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.74697695 1 Tc Tc3 1 0.00000000 0.00000000 0.25302335 1 " Mo2OsPt,agm003192790,0.5196324764836545,227.54255182938635,209.34880118201656,3.0158303139665037,"# generated using pymatgen data_Mo2OsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88008710 _cell_length_b 3.88008710 _cell_length_c 3.90860574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2OsPt _chemical_formula_sum 'Mo2 Os1 Pt1' _cell_volume 58.84435624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Mo Mo1 1 0.50000000 0.00000000 0.00000000 1 Os Os2 1 0.50000000 0.50000000 0.49999990 1 Pt Pt3 1 0.00000000 0.00000000 0.49999990 1 " V3Mo2Ru,agm003416160,0.4199956042558834,301.8956931269919,269.3906894634384,1.5009010438443005,"# generated using pymatgen data_V3Mo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01215499 _cell_length_b 3.01215499 _cell_length_c 9.07932191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Mo2Ru _chemical_formula_sum 'V3 Mo2 Ru1' _cell_volume 82.37739287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66633855 1 V V2 1 0.00000000 0.00000000 0.33366149 1 Mo Mo3 1 0.50000000 0.50000000 0.83124190 1 Mo Mo4 1 0.50000000 0.50000000 0.16875817 1 Ru Ru5 1 0.50000000 0.50000000 0.50000003 1 " VGeTcRu,agm001284862,0.3355048608507706,258.0981200022546,237.58336853354183,0.3104554368572424,"# generated using pymatgen data_VTcGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22286135 _cell_length_b 4.22286135 _cell_length_c 4.22286135 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcGeRu _chemical_formula_sum 'V1 Tc1 Ge1 Ru1' _cell_volume 53.24826606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " Ni2ZnNb,agm001134927,0.2727515728772941,242.2089457282712,214.52509490107136,0.0369123936176271,"# generated using pymatgen data_NbZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71759485 _cell_length_b 2.71759485 _cell_length_c 6.85445088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnNi2 _chemical_formula_sum 'Nb1 Zn1 Ni2' _cell_volume 50.62232513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.77008059 1 Ni Ni3 1 0.00000000 0.00000000 0.22991957 1 " Be2TiHf,agm002645427,0.1618859844556022,356.299319688155,227.9673686142609,1.4424298452716581e-08,"# generated using pymatgen data_HfTiBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24809301 _cell_length_b 4.24809301 _cell_length_c 4.24809301 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiBe2 _chemical_formula_sum 'Hf1 Ti1 Be2' _cell_volume 54.20845780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Be Be2 1 -0.25000000 0.75000000 -0.25000000 1 Be Be3 1 -0.75000000 2.25000000 -0.75000000 1 " Zr2RhOs,agm003626875,0.5002905567469729,188.6326810352238,162.70563190069262,2.02571104167612,"# generated using pymatgen data_Zr2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21527331 _cell_length_b 3.21527331 _cell_length_c 6.64324659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2OsRh _chemical_formula_sum 'Zr2 Os1 Rh1' _cell_volume 68.67776673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75192403 1 Zr Zr1 1 0.00000000 0.00000000 0.24807597 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " MgGa2Tc,agm001136880,0.4051395495734844,216.5455515540268,184.55320420750724,0.845943225904578,"# generated using pymatgen data_MgGa2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28642912 _cell_length_b 3.28642912 _cell_length_c 5.67305038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGa2Tc _chemical_formula_sum 'Mg1 Ga2 Tc1' _cell_volume 61.27244090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Ga Ga1 1 0.00000000 0.00000000 0.77466494 1 Ga Ga2 1 0.00000000 0.00000000 0.22533500 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " HBHf,agm003202880,0.1905657638390975,840.3332214436034,420.5845458937423,5.231998437105284e-05,"# generated using pymatgen data_HfBH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54078604 _cell_length_b 6.54078676 _cell_length_c 6.54078604 _cell_angle_alpha 28.04758655 _cell_angle_beta 28.04759896 _cell_angle_gamma 28.04758655 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBH _chemical_formula_sum 'Hf2 B2 H2' _cell_volume 54.64775611 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91080234 0.91079909 0.91080234 1 Hf Hf1 1 0.08919847 0.08919815 0.08919847 1 B B2 1 0.66443332 0.66443094 0.66443332 1 B B3 1 0.33556746 0.33556626 0.33556746 1 H H4 1 0.80338628 0.80338341 0.80338628 1 H H5 1 0.19661453 0.19661382 0.19661453 1 " Be2RuPd,agm002138451,0.3682723509518241,387.500243206747,284.78237136080435,0.7307396801745891,"# generated using pymatgen data_Be2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92360445 _cell_length_b 3.92360445 _cell_length_c 3.92360445 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdRu _chemical_formula_sum 'Be2 Pd1 Ru1' _cell_volume 42.71109011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Be Be1 1 -0.25000000 0.75000000 -0.25000000 1 Pd Pd2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " S4Cu2ZnIn,agm002182685,0.185423625158891,259.8181486369362,156.56862607616878,7.504237217916799e-06,"# generated using pymatgen data_ZnIn(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60072706 _cell_length_b 6.60072706 _cell_length_c 6.60072706 _cell_angle_alpha 69.96446205 _cell_angle_beta 47.83240803 _cell_angle_gamma 47.83240803 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnIn(CuS2)2 _chemical_formula_sum 'Zn1 In1 Cu2 S4' _cell_volume 154.90373484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.50000000 0.50000000 1 Cu Cu2 1 0.50000000 0.25000000 -0.25000000 1 Cu Cu3 1 -0.50000000 0.75000000 0.25000000 1 S S4 1 0.52560140 0.37266416 0.37266416 1 S S5 1 -0.52560140 0.89826556 0.89826556 1 S S6 1 0.00000000 0.10173444 -0.37266416 1 S S7 1 0.00000000 0.62733589 0.10173449 1 " HMo2TcPt,agm001617403,0.6791181398636339,334.123175082398,227.37410693221503,7.6297621824582755,"# generated using pymatgen data_TcMo2HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95516994 _cell_length_b 3.95516994 _cell_length_c 3.90017726 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2HPt _chemical_formula_sum 'Tc1 Mo2 H1 Pt1' _cell_volume 61.01191302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 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 Pt Pt4 1 0.50000000 0.50000000 0.49999980 1 " Sc2RhPt,agm003192916,0.289317628632157,199.8872179863425,142.76828020839014,0.0480719202824428,"# generated using pymatgen data_Sc2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57762310 _cell_length_b 4.57762310 _cell_length_c 3.19858210 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PtRh _chemical_formula_sum 'Sc2 Pt1 Rh1' _cell_volume 67.02511471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt2 1 0.50000000 0.50000000 0.50000029 1 Rh Rh3 1 0.00000000 0.00000000 0.50000029 1 " LiGaRhHf,agm001361193,0.6592097434095145,221.7093701323276,161.11779659272386,4.991014435347536,"# generated using pymatgen data_LiHfGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38546373 _cell_length_b 4.38546373 _cell_length_c 4.38546373 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfGaRh _chemical_formula_sum 'Li1 Hf1 Ga1 Rh1' _cell_volume 59.63916748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Ga Ga2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " P2ScNi2,agm002232534,0.3885194066987448,326.03837276324816,265.8830389254317,0.9559401688531728,"# generated using pymatgen data_Sc(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67654332 _cell_length_b 3.67654204 _cell_length_c 5.98365147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(NiP)2 _chemical_formula_sum 'Sc1 Ni2 P2' _cell_volume 70.04483137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.33333351 0.66666701 0.63429430 1 Ni Ni2 1 0.66666672 0.33333345 0.36570588 1 P P3 1 0.33333351 0.66666701 0.26531400 1 P P4 1 0.66666672 0.33333345 0.73468619 1 " TcTa2W,agm003626784,0.2348416386723836,238.730891339625,215.7253019051085,0.0041748325911062,"# generated using pymatgen data_Ta2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17656188 _cell_length_b 3.17656188 _cell_length_c 6.38357746 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcW _chemical_formula_sum 'Ta2 Tc1 W1' _cell_volume 64.41377802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75322651 1 Ta Ta1 1 0.00000000 0.00000000 0.24677329 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " NbRu2Pd,agm001217047,0.4352560181121561,237.282832062286,224.80877099711785,1.502108590398101,"# generated using pymatgen data_NbPdRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89709803 _cell_length_b 3.89709803 _cell_length_c 3.79879374 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPdRu2 _chemical_formula_sum 'Nb1 Pd1 Ru2' _cell_volume 57.69369774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Pd Pd1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " HRe2RuTc,subst349429,0.8137554021643765,281.43671531639114,203.5190634851541,10.3917157216765,"# generated using pymatgen data_Re2TcHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89284659 _cell_length_b 3.89284659 _cell_length_c 3.86921627 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcHRu _chemical_formula_sum 'Re2 Tc1 H1 Ru1' _cell_volume 58.63508849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.50000000 0.50000000 0.50000000 1 " MoTcRu2,agm004326783,0.8467503655691794,227.35686929744887,216.9388424400783,11.861256605553123,"# generated using pymatgen data_TcMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83116520 _cell_length_b 3.83116520 _cell_length_c 3.82208917 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoRu2 _chemical_formula_sum 'Tc1 Mo1 Ru2' _cell_volume 56.09996278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Mo Mo1 1 0.00000000 0.00000000 0.49999980 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " HfTa2,agm001851631,1.0439628043996254,147.2671588429389,132.41875137073254,10.470891178188811,"# generated using pymatgen data_HfTa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59683295 _cell_length_b 5.59683295 _cell_length_c 5.59683295 _cell_angle_alpha 49.92188889 _cell_angle_beta 34.72297713 _cell_angle_gamma 34.72297713 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa2 _chemical_formula_sum 'Hf1 Ta2' _cell_volume 56.61041617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.68015039 0.68015039 1 Ta Ta2 1 0.00000000 0.31984954 0.31984954 1 " AlNi2Ta,agm002367299,0.72837658176758,150.28722505599748,113.36426585656118,4.520168041284542,"# generated using pymatgen data_TaAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18523109 _cell_length_b 4.18523109 _cell_length_c 4.18523109 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlNi2 _chemical_formula_sum 'Ta1 Al1 Ni2' _cell_volume 51.83741415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " HMo2RhRe,agm001618301,0.6494987749223233,303.0864934897406,201.64323798096524,6.005010070253198,"# generated using pymatgen data_ReMo2HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97011232 _cell_length_b 3.97011232 _cell_length_c 3.83386203 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2HRh _chemical_formula_sum 'Re1 Mo2 H1 Rh1' _cell_volume 60.42853520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 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 Rh Rh4 1 0.00000000 0.00000000 0.50000021 1 " Mo2Ta,agm001851629,0.2063110781340978,273.3921923766318,253.3067355314736,0.0003167531365595,"# generated using pymatgen data_TaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28025676 _cell_length_b 5.28025676 _cell_length_c 5.28025676 _cell_angle_alpha 50.21657866 _cell_angle_beta 34.92084329 _cell_angle_gamma 34.92084329 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo2 _chemical_formula_sum 'Ta1 Mo2' _cell_volume 48.00599684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.67047874 0.67047874 1 Mo Mo2 1 0.00000000 0.32952153 0.32952153 1 " ZrRuPt2,agm002326385,0.3102503870197166,213.0536866706037,197.0960320505302,0.1323125820531771,"# generated using pymatgen data_ZrRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90635652 _cell_length_b 3.90635652 _cell_length_c 4.06054432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRuPt2 _chemical_formula_sum 'Zr1 Ru1 Pt2' _cell_volume 61.96236832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.50000000 0.50000010 1 Pt Pt3 1 0.50000000 0.00000000 0.50000010 1 " BeCLu,agm001414249,0.3694355919171639,560.5555631789312,381.6538833782967,1.0002658326796088,"# generated using pymatgen data_LuBeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26779309 _cell_length_b 3.26779195 _cell_length_c 3.58878187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuBeC _chemical_formula_sum 'Lu1 Be1 C1' _cell_volume 33.18842105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999982 1 Be Be1 1 0.66666672 0.33333345 0.00000000 1 C C2 1 0.33333351 0.66666701 0.00000000 1 " V2MoOs,agm001229787,0.3158223577226333,321.7667997796838,296.5384078784817,0.2337894850175863,"# generated using pymatgen data_V2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26009190 _cell_length_b 4.26009190 _cell_length_c 3.00247443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoOs _chemical_formula_sum 'V2 Mo1 Os1' _cell_volume 54.49005599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.49999972 1 Os Os3 1 0.50000000 0.50000000 0.49999972 1 " Al2VZn,agm003635077,0.1694810285242784,339.9308658254114,295.0610133076091,2.726665781724562e-07,"# generated using pymatgen data_Al2VZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93164811 _cell_length_b 4.93164811 _cell_length_c 4.93164811 _cell_angle_alpha 63.24802757 _cell_angle_beta 43.52577870 _cell_angle_gamma 43.52577870 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2VZn _chemical_formula_sum 'Al2 V1 Zn1' _cell_volume 56.15976259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 0.49999987 1 Al Al1 1 -0.50000000 0.74999991 0.24999991 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.24999991 -0.25000009 1 " HCoCrTc2,subst522991,0.8674877753505107,304.92278865183204,228.2648744252097,13.23202786802431,"# generated using pymatgen data_CrCoTc2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76713600 _cell_length_b 3.76713600 _cell_length_c 3.63847448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCoTc2H _chemical_formula_sum 'Cr1 Co1 Tc2 H1' _cell_volume 51.63473239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ni2NbRh,agm002348031,0.1406027831685047,267.06755555865686,249.6828981097281,1.4538061468911982e-14,"# generated using pymatgen data_NbNi2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68179435 _cell_length_b 3.68179435 _cell_length_c 3.76118856 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi2Rh _chemical_formula_sum 'Nb1 Ni2 Rh1' _cell_volume 50.98520388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.50000000 0.49999990 1 Ni Ni2 1 0.50000000 0.00000000 0.49999990 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " BeCrCo2,agm003191614,0.4480035261659833,309.7054416530447,270.0135309761447,2.0783827448683283,"# generated using pymatgen data_BeCrCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52604698 _cell_length_b 2.52604698 _cell_length_c 5.91891962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrCo2 _chemical_formula_sum 'Be1 Cr1 Co2' _cell_volume 37.76811330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Cr Cr1 1 0.50000000 0.50000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.72573244 1 Co Co3 1 0.00000000 0.00000000 0.27426743 1 " TaWRe2,agm003184309,0.5669361699300155,206.770839458016,195.10484496290465,3.82279086465062,"# generated using pymatgen data_TaRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44797468 _cell_length_b 4.44797468 _cell_length_c 3.13848649 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRe2W _chemical_formula_sum 'Ta1 Re2 W1' _cell_volume 62.09331932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Re Re2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.50000014 1 " Nb2MoHf,agm001149754,0.8244225492543716,200.12564746139532,160.82372871909365,8.408008646460516,"# generated using pymatgen data_HfNb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22022270 _cell_length_b 3.22022270 _cell_length_c 6.86753710 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Mo _chemical_formula_sum 'Hf1 Nb2 Mo1' _cell_volume 71.21522157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77508304 1 Nb Nb2 1 0.00000000 0.00000000 0.22491696 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Ti8,subst676950,0.7494563050780203,243.69342398706627,222.4097750630095,9.417432167205522,"# generated using pymatgen data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81054971 _cell_length_b 10.57466015 _cell_length_c 4.46381719 _cell_angle_alpha 89.99999915 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti8 _cell_volume 132.66736079 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.18295272 0.25000001 1 Ti Ti1 1 0.00000000 0.81704728 0.74999999 1 Ti Ti2 1 0.50000000 0.68294539 0.25000000 1 Ti Ti3 1 0.50000000 0.31705461 0.75000000 1 Ti Ti4 1 0.00000000 0.43609925 0.25000000 1 Ti Ti5 1 0.00000000 0.56390075 0.75000000 1 Ti Ti6 1 0.50000000 0.93609993 0.25000000 1 Ti Ti7 1 0.50000000 0.06390007 0.75000000 1 " ZrRh7,agm002326361,0.3554997008826847,248.58936141139603,238.9678904623177,0.4805771227898311,"# generated using pymatgen data_ZrRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43335290 _cell_length_b 5.43335290 _cell_length_c 5.43335290 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRh7 _chemical_formula_sum 'Zr1 Rh7' _cell_volume 113.41976492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " O6K2NbIr,agm004923346,0.1399485339912168,626.2397989046083,483.4687366635,1.3866550207878188e-14,"# generated using pymatgen data_K2NbIrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54696176 _cell_length_b 5.54696176 _cell_length_c 5.54696176 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NbIrO6 _chemical_formula_sum 'K2 Nb1 Ir1 O6' _cell_volume 120.68422852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.25000000 0.25000000 1 K K1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.75223350 0.75223350 0.24776650 1 O O5 1 0.24776650 0.75223350 0.75223350 1 O O6 1 0.75223350 0.24776650 0.75223350 1 O O7 1 0.24776650 0.75223350 0.24776650 1 O O8 1 0.75223350 0.24776650 0.24776650 1 O O9 1 0.24776650 0.24776650 0.75223350 1 " MgZnPd2,agm002221460,0.1570691662017498,213.8081759692365,167.67625180281175,1.274439732680032e-09,"# generated using pymatgen data_MgZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92593667 _cell_length_b 2.92593667 _cell_length_c 6.81139332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnPd2 _chemical_formula_sum 'Mg1 Zn1 Pd2' _cell_volume 58.31305629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.50000000 0.23421872 1 Pd Pd3 1 0.50000000 0.50000000 0.76578119 1 " Ga2TcPd,agm001205637,0.4094251195581679,189.31361544056875,164.93845397684103,0.8013135764782487,"# generated using pymatgen data_Ga2TcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19092262 _cell_length_b 4.19092262 _cell_length_c 3.17398686 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2TcPd _chemical_formula_sum 'Ga2 Tc1 Pd1' _cell_volume 55.74737336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.50000000 0.00000000 1 Ga Ga1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.50000000 0.50000000 0.49999974 1 Pd Pd3 1 0.00000000 0.00000000 0.49999974 1 " BYRh3,agm002411881,0.2255287587048408,275.3785144303897,195.17965984503823,0.0017859901148423,"# generated using pymatgen data_YBRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15235830 _cell_length_b 4.15235830 _cell_length_c 4.15235830 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBRh3 _chemical_formula_sum 'Y1 B1 Rh3' _cell_volume 71.59529183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " VNb2Re,agm001230281,0.4025048397815217,272.7572896042067,235.69728838114236,1.0412256693249566,"# generated using pymatgen data_Nb2VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44764501 _cell_length_b 4.44764501 _cell_length_c 3.15663154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VRe _chemical_formula_sum 'Nb2 V1 Re1' _cell_volume 62.44305225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.50000000 0.50000000 0.50000028 1 Re Re3 1 0.00000000 0.00000000 0.50000028 1 " CuZn,agm003164142,0.2416780693200816,207.8188939918185,184.95685787157575,0.0058115426331203,"# generated using pymatgen data_ZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64433238 _cell_length_b 2.64433238 _cell_length_c 7.18206491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu _chemical_formula_sum 'Zn2 Cu2' _cell_volume 50.22054382 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.00000000 0.63820853 1 Zn Zn1 1 0.00000000 0.50000000 0.36179162 1 Cu Cu2 1 0.50000000 0.00000000 0.11813553 1 Cu Cu3 1 0.00000000 0.50000000 0.88186462 1 " BeBHf,agm001024476,0.3492229336278138,561.2131733059601,373.4225334952853,0.6625378194383827,"# generated using pymatgen data_HfBeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35954183 _cell_length_b 3.35954066 _cell_length_c 6.77795628 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBeB _chemical_formula_sum 'Hf2 Be2 B2' _cell_volume 66.25052115 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.50000000 1 Be Be2 1 0.33333351 0.66666701 0.25000000 1 Be Be3 1 0.66666672 0.33333345 0.75000000 1 B B4 1 0.66666672 0.33333345 0.25000000 1 B B5 1 0.33333351 0.66666701 0.75000000 1 " V2MoOs,agm001150779,0.3677842545046569,309.28420454178706,278.9282922490778,0.7083020109469379,"# generated using pymatgen data_V2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00679442 _cell_length_b 3.00679442 _cell_length_c 6.04185572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoOs _chemical_formula_sum 'V2 Mo1 Os1' _cell_volume 54.62328594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75242149 1 V V1 1 0.00000000 0.00000000 0.24757866 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000005 1 " HPLa2,agm003613899,0.2580287746737047,276.81868059975073,158.79575408902957,0.0133309412644245,"# generated using pymatgen data_La2PH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73573330 _cell_length_b 6.73573422 _cell_length_c 6.73573330 _cell_angle_alpha 34.90539672 _cell_angle_beta 34.90535830 _cell_angle_gamma 34.90539672 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2PH _chemical_formula_sum 'La2 P1 H1' _cell_volume 89.33230456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75335096 0.75335096 0.75335096 1 La La1 1 0.24664911 0.24664911 0.24664911 1 P P2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000004 0.50000004 0.50000004 1 " CoGe3Lu,agm002144399,0.3298201309607922,201.1262663377223,148.80238737952945,0.1698312684706824,"# generated using pymatgen data_LuCoGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67788051 _cell_length_b 5.67788051 _cell_length_c 5.67788051 _cell_angle_alpha 62.51670418 _cell_angle_beta 43.05111390 _cell_angle_gamma 43.05111390 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCoGe3 _chemical_formula_sum 'Lu1 Co1 Ge3' _cell_volume 84.26271544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33452515 0.33452515 1 Co Co1 1 0.00000000 0.00225785 0.00225785 1 Ge Ge2 1 0.50000000 0.09685834 -0.40314166 1 Ge Ge3 1 0.00000000 0.77463728 0.77463728 1 Ge Ge4 1 -0.50000000 0.59685834 0.09685834 1 " LiAlRhPt,agm001301294,0.1230440901771627,321.24890364293526,222.78508457415657,2.3170518644972435e-31,"# generated using pymatgen data_LiAlPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15975397 _cell_length_b 4.15975397 _cell_length_c 4.15975397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlPtRh _chemical_formula_sum 'Li1 Al1 Pt1 Rh1' _cell_volume 50.89650200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " ScZn3Zr2,agm003438098,0.3330806580390711,200.86449659772055,156.75020085904822,0.1936214580663553,"# generated using pymatgen data_Zr2ScZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28715833 _cell_length_b 3.28715833 _cell_length_c 9.91086454 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScZn3 _chemical_formula_sum 'Zr2 Sc1 Zn3' _cell_volume 107.09095363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83355989 1 Zr Zr1 1 0.50000000 0.50000000 0.16643995 1 Sc Sc2 1 0.50000000 0.50000000 0.49999993 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.00000000 0.00000000 0.66389168 1 Zn Zn5 1 0.00000000 0.00000000 0.33610816 1 " SScLu,agm001278895,0.3559064267034273,232.50692160736853,168.1248234715144,0.3416394163939066,"# generated using pymatgen data_LuScS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55946604 _cell_length_b 3.55946480 _cell_length_c 5.83399688 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuScS _chemical_formula_sum 'Lu1 Sc1 S1' _cell_volume 64.01272706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.06018356 1 Sc Sc1 1 0.33333351 0.66666701 0.59687878 1 S S2 1 0.66666672 0.33333345 0.34293778 1 " Al5ScNi2,agm002134283,0.214416483549149,338.40565702301177,292.26073146361955,0.0009224039675434,"# generated using pymatgen data_ScAl5Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82352786 _cell_length_b 7.82352786 _cell_length_c 7.82352786 _cell_angle_alpha 42.06996109 _cell_angle_beta 29.40585817 _cell_angle_gamma 29.40585817 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl5Ni2 _chemical_formula_sum 'Sc1 Al5 Ni2' _cell_volume 115.16653281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.49999992 0.49999992 1 Al Al2 1 0.50000000 0.14734734 -0.35265266 1 Al Al3 1 -0.50000000 0.64734734 0.14734734 1 Al Al4 1 -0.50000000 0.85265258 0.35265258 1 Al Al5 1 0.50000000 0.35265258 -0.14734742 1 Ni Ni6 1 0.00000000 0.23973525 0.23973525 1 Ni Ni7 1 0.00000000 0.76026459 0.76026459 1 " ScYRu,agm003159946,0.1989934732753782,213.9956236652782,175.15170462246573,8.263985604387589e-05,"# generated using pymatgen data_YScRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48953446 _cell_length_b 6.48953446 _cell_length_c 6.48953446 _cell_angle_alpha 41.75983343 _cell_angle_beta 29.19419032 _cell_angle_gamma 29.19419032 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScRu _chemical_formula_sum 'Y1 Sc1 Ru1' _cell_volume 64.87415248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.36538484 0.36538484 1 Sc Sc1 1 0.00000000 0.62574502 0.62574502 1 Ru Ru2 1 0.00000000 0.00887004 0.00887004 1 " SrBaHg2,agm002741902,0.4416480560767979,86.20154339652905,71.61315263856838,0.5150256233400113,"# generated using pymatgen data_BaSrHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67663363 _cell_length_b 5.67663363 _cell_length_c 5.67663363 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrHg2 _chemical_formula_sum 'Ba1 Sr1 Hg2' _cell_volume 129.34736913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Sr Sr1 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 " Ti2FeNi,agm002190549,0.5370750569424239,234.7461956200588,198.3081034992925,3.231721657655388,"# generated using pymatgen data_Ti2FeNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16345727 _cell_length_b 4.16345727 _cell_length_c 4.16345727 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2FeNi _chemical_formula_sum 'Ti2 Fe1 Ni1' _cell_volume 51.03255805 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.50000000 1.50000000 -0.50000000 1 " Cr2Ir2,subst527587,0.6363313496595558,293.68931588639737,247.61819958058047,6.934451940214918,"# generated using pymatgen data_CrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66497442 _cell_length_b 3.95257849 _cell_length_c 5.00864465 _cell_angle_alpha 90.00000000 _cell_angle_beta 74.56890859 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrIr _chemical_formula_sum 'Cr2 Ir2' _cell_volume 50.85677269 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.18780343 0.00000000 0.99943207 1 Cr Cr1 1 0.06219657 0.50000000 0.25056793 1 Ir Ir2 1 0.79330034 0.50000000 0.78847104 1 Ir Ir3 1 0.45669966 0.00000000 0.46152896 1 " HVRh,agm003605400,0.3753573659127288,472.8642536388717,295.1269107670052,0.8578597598962964,"# generated using pymatgen data_VHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73430732 _cell_length_b 2.73430732 _cell_length_c 3.77495734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VHRh _chemical_formula_sum 'V1 H1 Rh1' _cell_volume 28.22322894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.49999986 1 " V3Cr5,agm003290429,0.2811799652776936,368.823122548963,328.4301243294153,0.0807502821024628,"# generated using pymatgen data_V3Cr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85679068 _cell_length_b 2.85679068 _cell_length_c 11.47346271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Cr5 _chemical_formula_sum 'V3 Cr5' _cell_volume 93.63783163 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12474399 1 V V1 1 0.50000000 0.50000000 0.87525613 1 V V2 1 0.00000000 0.00000000 0.50000005 1 Cr Cr3 1 0.00000000 0.00000000 0.25397438 1 Cr Cr4 1 0.50000000 0.50000000 0.62747346 1 Cr Cr5 1 0.50000000 0.50000000 0.37252664 1 Cr Cr6 1 0.00000000 0.00000000 0.74602574 1 Cr Cr7 1 0.00000000 0.00000000 0.00000000 1 " O2RhPd,agm002228278,0.1152168224617401,331.294584458007,185.4073534391705,6.295926299353651e-61,"# generated using pymatgen data_PdRhO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22812404 _cell_length_b 6.22812442 _cell_length_c 6.22812404 _cell_angle_alpha 28.06990320 _cell_angle_beta 28.06993320 _cell_angle_gamma 28.06990320 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdRhO2 _chemical_formula_sum 'Pd1 Rh1 O2' _cell_volume 47.25008695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Rh Rh1 1 0.50000063 0.49999884 0.50000063 1 O O2 1 0.11040103 0.11040063 0.11040103 1 O O3 1 0.88960027 0.88959709 0.88960027 1 " HMoOsTc2,subst651041,0.9803707923721374,284.1079517957919,209.68986345624097,15.152643548580288,"# generated using pymatgen data_Tc2MoHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90607809 _cell_length_b 3.90607809 _cell_length_c 3.89157529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoHOs _chemical_formula_sum 'Tc2 Mo1 H1 Os1' _cell_volume 59.37550012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000000 1 Os Os2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " HCrMn2Tc,subst1101956,0.8925488049483139,310.5578220602342,247.39389913263145,15.100507688436906,"# generated using pymatgen data_Mn2CrTcH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61872547 _cell_length_b 3.61872547 _cell_length_c 3.66610731 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CrTcH _chemical_formula_sum 'Mn2 Cr1 Tc1 H1' _cell_volume 48.00831329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Al2FeAu,agm003191145,0.3480746850485964,218.5936896857186,120.9645327375089,0.209575443074872,"# generated using pymatgen data_Al2FeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91826308 _cell_length_b 2.91826308 _cell_length_c 6.35743611 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2FeAu _chemical_formula_sum 'Al2 Fe1 Au1' _cell_volume 54.14157492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71003906 1 Al Al1 1 0.00000000 0.00000000 0.28996098 1 Fe Fe2 1 0.50000000 0.50000000 0.50000000 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 " HRu2Re,agm001933964,0.4775276888678283,356.19267793003456,248.2559146001305,2.5550269743377267,"# generated using pymatgen data_ReHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85336685 _cell_length_b 6.85336675 _cell_length_c 6.85336685 _cell_angle_alpha 23.03513081 _cell_angle_beta 23.03508612 _cell_angle_gamma 23.03513081 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReHRu2 _chemical_formula_sum 'Re1 H1 Ru2' _cell_volume 43.25731209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999917 0.50000134 0.49999917 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.27473656 0.27473775 0.27473656 1 Ru Ru3 1 0.72526183 0.72526497 0.72526183 1 " ZrPdLuIr,agm001384376,0.603261654967948,137.41042418682613,109.62421463004247,2.6277293971707807,"# generated using pymatgen data_LuZrIrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68410660 _cell_length_b 4.68410660 _cell_length_c 4.68410660 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrIrPd _chemical_formula_sum 'Lu1 Zr1 Ir1 Pd1' _cell_volume 72.67169872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 0.75000000 0.75000000 0.75000000 1 Pd Pd3 1 0.25000000 0.25000000 0.25000000 1 " Al3CaAg,agm002367065,0.2751198240472304,286.49419789117525,222.6369009112105,0.0425286998710309,"# generated using pymatgen data_CaAl3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63976917 _cell_length_b 6.63976917 _cell_length_c 6.63976917 _cell_angle_alpha 51.69543883 _cell_angle_beta 35.91181061 _cell_angle_gamma 35.91181061 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl3Ag _chemical_formula_sum 'Ca1 Al3 Ag1' _cell_volume 100.14860582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01471770 0.01471770 1 Al Al1 1 0.50000000 0.26092574 -0.23907426 1 Al Al2 1 0.00000000 0.40494441 0.40494441 1 Al Al3 1 -0.50000000 0.76092574 0.26092574 1 Ag Ag4 1 0.00000000 0.62034568 0.62034568 1 " BeVRhOs,agm001397359,0.1386444573888324,307.9300687092085,259.26754947331887,1.6620479315408416e-15,"# generated using pymatgen data_BeVOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09301848 _cell_length_b 4.09301848 _cell_length_c 4.09301848 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVOsRh _chemical_formula_sum 'Be1 V1 Os1 Rh1' _cell_volume 48.48597343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.75000000 2.25000000 -0.75000000 1 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " NiZrRh2,agm002348186,0.3049707384544172,236.60618073653492,220.8014696669452,0.1262228794040388,"# generated using pymatgen data_ZrNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89083152 _cell_length_b 3.89083152 _cell_length_c 3.75341902 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiRh2 _chemical_formula_sum 'Zr1 Ni1 Rh2' _cell_volume 56.82139619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.49999979 1 Rh Rh3 1 0.50000000 0.00000000 0.49999979 1 " ScRu,agm001191364,0.4382266109982645,231.9040323233717,205.45871510711865,1.4212994241307098,"# generated using pymatgen data_ScRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16687529 _cell_length_b 3.16687529 _cell_length_c 3.16687529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRu _chemical_formula_sum 'Sc1 Ru1' _cell_volume 31.76090616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.50000000 1 " Ru2LuHf,agm001221660,0.1612657759114623,207.41065321875791,188.2994640342234,9.257284078409204e-09,"# generated using pymatgen data_LuHfRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58316253 _cell_length_b 4.58316253 _cell_length_c 3.23771100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuHfRu2 _chemical_formula_sum 'Lu1 Hf1 Ru2' _cell_volume 68.00934584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " HTi2NbAu,agm001611270,0.6953079790210842,283.0857006501784,191.83728742589264,6.8387318581355085,"# generated using pymatgen data_Ti2NbHAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13995386 _cell_length_b 4.13995386 _cell_length_c 3.94811254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbHAu _chemical_formula_sum 'Ti2 Nb1 H1 Au1' _cell_volume 67.66756129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 0.50000000 0.50000000 0.50000000 1 " TiVTc2,agm001229262,0.3450364956066628,312.8372090643682,291.7777141132837,0.4725521844230768,"# generated using pymatgen data_TiVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28192152 _cell_length_b 4.28192152 _cell_length_c 3.02809354 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVTc2 _chemical_formula_sum 'Ti1 V1 Tc2' _cell_volume 55.51964667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 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 " NbRh2Au,agm002377234,0.2198359257949874,219.56141161498545,198.9541936102456,0.001082685698654,"# generated using pymatgen data_NbRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02049528 _cell_length_b 4.02049528 _cell_length_c 3.72576081 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRh2Au _chemical_formula_sum 'Nb1 Rh2 Au1' _cell_volume 60.22462208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.50000000 0.00000000 0.49999978 1 Rh Rh2 1 0.00000000 0.50000000 0.49999978 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 " Cu3YPd2,agm002267065,0.1636680864593742,183.36153610157177,154.94773372783416,1.9606016688806963e-08,"# generated using pymatgen data_YCu3Pd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00934121 _cell_length_b 5.00933946 _cell_length_c 4.21858665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCu3Pd2 _chemical_formula_sum 'Y1 Cu3 Pd2' _cell_volume 91.67662823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000012 0.50000023 0.49999976 1 Cu Cu2 1 0.50000000 0.00000000 0.49999976 1 Cu Cu3 1 0.50000012 0.50000023 0.49999976 1 Pd Pd4 1 0.33333351 0.66666701 0.00000000 1 Pd Pd5 1 0.66666672 0.33333345 0.00000000 1 " Sc3RuOs2,agm002354414,0.5133297509007316,215.8744911079164,175.62169483964186,2.4207456702197425,"# generated using pymatgen data_Sc3Os2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17745725 _cell_length_b 3.17745725 _cell_length_c 9.51555982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Os2Ru _chemical_formula_sum 'Sc3 Os2 Ru1' _cell_volume 96.07132390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66581902 1 Sc Sc2 1 0.00000000 0.00000000 0.33418092 1 Os Os3 1 0.50000000 0.50000000 0.83205383 1 Os Os4 1 0.50000000 0.50000000 0.16794613 1 Ru Ru5 1 0.50000000 0.50000000 0.49999997 1 " Zr3Lu,agm001281185,1.2938101944518992,143.2379917860957,130.3895280295366,13.870233866894454,"# generated using pymatgen data_LuZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53902813 _cell_length_b 5.53902813 _cell_length_c 5.53902813 _cell_angle_alpha 70.59219321 _cell_angle_beta 48.22978683 _cell_angle_gamma 48.22978683 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZr3 _chemical_formula_sum 'Lu1 Zr3' _cell_volume 92.61325543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999970 0.74999970 1 Zr Zr2 1 0.50000000 0.74999970 0.24999970 1 Zr Zr3 1 0.00000000 0.49999980 0.49999980 1 " Sc2RhOs,agm003192861,0.2395560754332636,268.6302421400698,221.35319561220243,0.0060177033111832,"# generated using pymatgen data_Sc2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18463924 _cell_length_b 3.18463924 _cell_length_c 6.35087445 _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 64.41010567 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75505162 1 Sc Sc1 1 0.00000000 0.00000000 0.24494828 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999995 1 " AlTcRe,agm003161017,0.3496115602300062,270.7773057125274,225.19612905803817,0.4023436441460004,"# generated using pymatgen data_AlReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19706139 _cell_length_b 5.19706139 _cell_length_c 5.19706139 _cell_angle_alpha 47.60585121 _cell_angle_beta 33.16344561 _cell_angle_gamma 33.16344561 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlReTc _chemical_formula_sum 'Al1 Re1 Tc1' _cell_volume 41.83895579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00136840 0.00136840 1 Re Re1 1 0.00000000 0.32957560 0.32957560 1 Tc Tc2 1 0.00000000 0.66905628 0.66905628 1 " LiVRuRh,agm001311684,0.4925156665310093,264.46495302408306,233.06444148472767,2.722664980499499,"# generated using pymatgen data_LiVRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12239610 _cell_length_b 4.12239610 _cell_length_c 4.12239610 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVRuRh _chemical_formula_sum 'Li1 V1 Ru1 Rh1' _cell_volume 49.53750842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Al2ScAg,agm003166093,0.2904769052487225,274.553026764272,225.55922949346112,0.079194938531457,"# generated using pymatgen data_ScAl2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12078071 _cell_length_b 4.12078071 _cell_length_c 4.06844680 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Ag _chemical_formula_sum 'Sc1 Al2 Ag1' _cell_volume 69.08561830 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 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 0.50000020 1 " Ti3Ru,agm003296429,0.6925649426249699,264.2914059505907,242.40835917560923,8.49067263097054,"# generated using pymatgen data_Ti3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03522976 _cell_length_b 3.03522976 _cell_length_c 6.65403708 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ru _chemical_formula_sum 'Ti3 Ru1' _cell_volume 61.30111304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Ti Ti1 1 0.50000000 0.50000000 0.22694972 1 Ti Ti2 1 0.50000000 0.50000000 0.77305051 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Cr4MoTc,agm003199664,1.724961402068427,226.51636821782455,187.190490125508,27.787971780534825,"# generated using pymatgen data_Cr4TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72496720 _cell_length_b 4.72496720 _cell_length_c 4.72496720 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4TcMo _chemical_formula_sum 'Cr4 Tc1 Mo1' _cell_volume 74.59013571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37546630 1.62453370 -0.37546630 1 Cr Cr1 1 -0.37546630 1.62453370 -0.87360110 1 Cr Cr2 1 -0.37546630 1.12639890 -0.37546630 1 Cr Cr3 1 -0.87360110 1.62453370 -0.37546630 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " TiMnWRe,agm001294002,0.1663561964342946,314.7371778702501,283.64606231681176,9.4436076534034e-08,"# generated using pymatgen data_TiMnReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28929188 _cell_length_b 4.28929188 _cell_length_c 4.28929188 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnReW _chemical_formula_sum 'Ti1 Mn1 Re1 W1' _cell_volume 55.80097688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.50000000 1.50000000 -0.50000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " NiTc2W,agm003183738,0.5625889427245071,242.8878020279196,224.20841219808813,4.284297923048523,"# generated using pymatgen data_Tc2NiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78084151 _cell_length_b 3.78084151 _cell_length_c 3.77122683 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2NiW _chemical_formula_sum 'Tc2 Ni1 W1' _cell_volume 53.90879176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.50000020 1 W W3 1 0.50000000 0.50000000 0.50000020 1 " GaMoTcRu,agm001310473,0.4028170215353417,229.8178753604213,210.84012508535008,0.9348029380602044,"# generated using pymatgen data_GaTcMoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30715134 _cell_length_b 4.30715134 _cell_length_c 4.30715134 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTcMoRu _chemical_formula_sum 'Ga1 Tc1 Mo1 Ru1' _cell_volume 56.50090421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " YRh7,agm002245850,0.399855321289694,224.91845204643104,215.8884727377424,0.9172062089866614,"# generated using pymatgen data_YRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47604214 _cell_length_b 5.47604214 _cell_length_c 5.47604214 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YRh7 _chemical_formula_sum 'Y1 Rh7' _cell_volume 116.11420361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 -0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 -0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " NY2InLa,agm001614611,0.2603475064903404,279.883164943667,199.9590295891868,0.0189652066964475,"# generated using pymatgen data_LaY2InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81180836 _cell_length_b 4.81180836 _cell_length_c 5.00803871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2InN _chemical_formula_sum 'La1 Y2 In1 N1' _cell_volume 115.95362257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.49999990 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " Nb2RhTa,subst1278819,1.3806271144492677,141.0983116977534,92.4628040395264,10.950053342486928,"# generated using pymatgen data_TaNb2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23596657 _cell_length_b 3.23596657 _cell_length_c 6.33715287 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Rh _chemical_formula_sum 'Ta1 Nb2 Rh1' _cell_volume 66.35936739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75372560 1 Nb Nb1 1 0.00000000 0.00000000 0.24627440 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " HHfInNb2,subst904822,0.5712534524878915,247.15342449554137,168.0274241689266,3.3960131919173464,"# generated using pymatgen data_HfNb2InH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12483401 _cell_length_b 4.12483401 _cell_length_c 4.57322483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2InH _chemical_formula_sum 'Hf1 Nb2 In1 H1' _cell_volume 77.81001634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 0.50000000 1 In In4 1 0.50000000 0.50000000 0.50000000 1 " Al3CuRu2,agm002248574,0.2045288061716612,327.6337087878556,270.278860505606,0.0002702309526298,"# generated using pymatgen data_Al3CuRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03776081 _cell_length_b 3.03776081 _cell_length_c 8.54976870 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3CuRu2 _chemical_formula_sum 'Al3 Cu1 Ru2' _cell_volume 78.89718664 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67473996 1 Al Al2 1 0.00000000 0.00000000 0.32525997 1 Cu Cu3 1 0.50000000 0.50000000 0.49999996 1 Ru Ru4 1 0.50000000 0.50000000 0.82429095 1 Ru Ru5 1 0.50000000 0.50000000 0.17570898 1 " Ir2Nb3Rh,subst744294,0.995379527629562,178.73654539383088,145.86494670908058,10.75999055444634,"# generated using pymatgen data_Nb3Ir2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83121162 _cell_length_b 4.84471565 _cell_length_c 7.02240709 _cell_angle_alpha 75.60239860 _cell_angle_beta 90.00000268 _cell_angle_gamma 90.00000603 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ir2Rh _chemical_formula_sum 'Nb3 Ir2 Rh1' _cell_volume 93.29711363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000034 0.24948904 0.33685919 1 Nb Nb1 1 0.99999900 0.00000000 0.00000000 1 Nb Nb2 1 0.00000066 0.75050996 0.66314081 1 Ir Ir3 1 0.49999947 0.74369253 0.33059449 1 Ir Ir4 1 0.49999953 0.25630747 0.66940551 1 Rh Rh5 1 0.50000000 0.50000000 1.00000000 1 " Be5Nb,agm002138525,0.3782255526240108,545.8608397265722,409.73871304298194,1.2491082563281,"# generated using pymatgen data_Be5Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40394079 _cell_length_b 4.40393925 _cell_length_c 3.35687744 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be5Nb _chemical_formula_sum 'Be5 Nb1' _cell_volume 56.38308796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.00000000 1 Be Be1 1 0.33333351 0.66666701 0.00000000 1 Be Be2 1 0.50000012 0.50000023 0.49999987 1 Be Be3 1 0.50000000 0.00000000 0.49999987 1 Be Be4 1 0.00000012 0.50000023 0.49999987 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 " Rh2SnPt,agm001221169,0.3424464045035165,190.62530425546157,172.2459384846085,0.263684666819054,"# generated using pymatgen data_SnPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98755082 _cell_length_b 3.98755082 _cell_length_c 3.83738763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnPtRh2 _chemical_formula_sum 'Sn1 Pt1 Rh2' _cell_volume 61.01661833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.50000000 0.49999990 1 Pt Pt1 1 0.00000000 0.00000000 0.49999990 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 " BeSiRh2,agm003175974,0.3019592568750238,291.3104360639348,226.24206955758976,0.1176883491126,"# generated using pymatgen data_BeSiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02148219 _cell_length_b 4.02148219 _cell_length_c 2.84481661 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiRh2 _chemical_formula_sum 'Be1 Si1 Rh2' _cell_volume 46.00728187 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Si Si1 1 0.50000000 0.50000000 0.49999986 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " AsRh2,agm003161293,0.1628666572748737,236.6461659440936,200.5005909339292,1.8675211925005987e-08,"# generated using pymatgen data_AsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00719583 _cell_length_b 4.00719583 _cell_length_c 4.00719583 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsRh2 _chemical_formula_sum 'As1 Rh2' _cell_volume 45.49950826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh2 1 -0.25000000 0.75000000 -0.25000000 1 " Ti3Zn,agm002190824,0.3584496029785136,279.49161428469773,260.9111371381542,0.5561761045932414,"# generated using pymatgen data_Ti3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98462387 _cell_length_b 4.98462387 _cell_length_c 4.98462387 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Zn _chemical_formula_sum 'Ti6 Zn2' _cell_volume 123.85033323 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Ti Ti1 1 0.50000000 0.75000000 0.00000000 1 Ti Ti2 1 0.25000000 0.00000000 0.50000000 1 Ti Ti3 1 0.75000000 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.25000000 1 Ti Ti5 1 0.00000000 0.50000000 0.75000000 1 Zn Zn6 1 0.50000000 0.50000000 0.50000000 1 Zn Zn7 1 0.00000000 0.00000000 0.00000000 1 " Li2NiIn,agm002156480,0.2689089973471192,282.28849028382865,188.65409110637373,0.0272757545727859,"# generated using pymatgen data_Li2InNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33143930 _cell_length_b 4.33143930 _cell_length_c 4.33143930 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InNi _chemical_formula_sum 'Li2 In1 Ni1' _cell_volume 57.46212743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Li Li1 1 0.75000000 0.75000000 0.75000000 1 In In2 1 0.25000000 0.25000000 0.25000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " TiTa2W,agm001116139,1.0582943518937469,188.73720272865276,156.77772735983424,12.734825174073862,"# generated using pymatgen data_Ta2TiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22187480 _cell_length_b 3.22187480 _cell_length_c 6.47014319 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiW _chemical_formula_sum 'Ta2 Ti1 W1' _cell_volume 67.16317382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75935946 1 Ta Ta1 1 0.00000000 0.00000000 0.24064069 1 Ti Ti2 1 0.50000000 0.50000000 0.50000005 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " TiMn2Mo,agm002745898,0.1795117977619807,346.71145124326245,323.1643808435441,4.378950253367311e-06,"# generated using pymatgen data_TiMn2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15939363 _cell_length_b 4.15939363 _cell_length_c 4.15939363 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn2Mo _chemical_formula_sum 'Ti1 Mn2 Mo1' _cell_volume 50.88327638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.25000000 0.75000000 -0.25000000 1 Mn Mn2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " Bi2Hf4Nb2,subst2197307,0.7047929135922307,155.10157660461533,123.98145333863351,4.557513368202304,"# generated using pymatgen data_Hf2NbBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41595449 _cell_length_b 6.96853030 _cell_length_c 7.75293974 _cell_angle_alpha 89.99999532 _cell_angle_beta 102.79506560 _cell_angle_gamma 89.99997146 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbBi _chemical_formula_sum 'Hf4 Nb2 Bi2' _cell_volume 179.96966575 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37343326 0.64497321 0.85872634 1 Hf Hf1 1 0.58646218 0.14496903 0.28301630 1 Hf Hf2 1 0.58646507 0.69248997 0.28302182 1 Hf Hf3 1 0.37343602 0.19248870 0.85873178 1 Nb Nb4 1 0.97258787 0.91872827 0.05628089 1 Nb Nb5 1 0.98729897 0.41873240 0.08548043 1 Bi Bi6 1 0.76151141 0.91873417 0.63589781 1 Bi Bi7 1 0.19847923 0.41872625 0.50583463 1 " TiSb,agm003187385,0.3128955440762695,218.05393432168032,154.06381368238235,0.1119168739464607,"# generated using pymatgen data_TiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98480069 _cell_length_b 3.98479930 _cell_length_c 6.20382462 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSb _chemical_formula_sum 'Ti2 Sb2' _cell_volume 85.31062992 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 1 Sb Sb2 1 0.33333351 0.66666701 0.24999994 1 Sb Sb3 1 0.66666672 0.33333345 0.74999981 1 " LiNi2Zn,agm003192667,0.2438713081783366,241.6802810886972,205.2132172704706,0.007457498868029,"# generated using pymatgen data_LiZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30186270 _cell_length_b 4.30186270 _cell_length_c 4.30186270 _cell_angle_alpha 71.74224178 _cell_angle_beta 48.95540830 _cell_angle_gamma 48.95540830 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnNi2 _chemical_formula_sum 'Li1 Zn1 Ni2' _cell_volume 44.30035499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.50000010 0.50000010 1 Ni Ni2 1 0.50000000 0.25000005 -0.24999995 1 Ni Ni3 1 -0.50000000 0.75000005 0.25000005 1 " Nb8Tc,subst1397919,1.0208359138044842,196.9329839231679,158.23156426668723,12.170749565394322,"# generated using pymatgen data_Nb8Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22843359 _cell_length_b 7.08475279 _cell_length_c 7.08475279 _cell_angle_alpha 87.07863367 _cell_angle_beta 76.96903204 _cell_angle_gamma 76.96903204 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb8Tc _chemical_formula_sum 'Nb8 Tc1' _cell_volume 153.80859419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66232117 -0.00000947 0.67575933 1 Nb Nb1 1 0.33767883 0.00000947 0.32424067 1 Nb Nb2 1 0.33206794 0.66802418 0.66802418 1 Nb Nb3 1 0.66232217 0.67575933 -0.00000947 1 Nb Nb4 1 0.00000000 0.66804443 0.33195557 1 Nb Nb5 1 0.33767783 0.32424067 0.00000947 1 Nb Nb6 1 0.66793206 0.33197582 0.33197582 1 Nb Nb7 1 0.00000000 0.33195557 0.66804443 1 Tc Tc8 1 0.00000000 0.00000000 0.00000000 1 " ScRu2Hf,agm001224047,0.1666913745197399,250.2650319787932,219.1640411510271,8.183087973793408e-08,"# generated using pymatgen data_HfScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50241855 _cell_length_b 4.50241855 _cell_length_c 3.19026971 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScRu2 _chemical_formula_sum 'Hf1 Sc1 Ru2' _cell_volume 64.67242270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Sc Sc1 1 0.00000000 0.00000000 0.50000014 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " Ti2MoPd,agm002190611,0.1536326646724096,290.2851530758664,265.18940695121563,3.4079733541512087e-10,"# generated using pymatgen data_Ti2MoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39677197 _cell_length_b 4.39677197 _cell_length_c 4.39677197 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoPd _chemical_formula_sum 'Ti2 Mo1 Pd1' _cell_volume 60.10170998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti3Mn2Au,agm003435828,0.5360795718221956,267.7749574824274,216.40289912216065,3.505830566174746,"# generated using pymatgen data_Ti3Mn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96540536 _cell_length_b 2.96540536 _cell_length_c 9.54932584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn2Au _chemical_formula_sum 'Ti3 Mn2 Au1' _cell_volume 83.97322800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.70110784 1 Ti Ti2 1 0.00000000 0.00000000 0.29889216 1 Mn Mn3 1 0.50000000 0.50000000 0.84182728 1 Mn Mn4 1 0.50000000 0.50000000 0.15817269 1 Au Au5 1 0.50000000 0.50000000 0.50000000 1 " VTa2Os,agm001230459,0.2284496098735642,290.36385808864486,254.3329954453376,0.0029790330455512,"# generated using pymatgen data_Ta2VOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44625856 _cell_length_b 4.44625856 _cell_length_c 3.11714738 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VOs _chemical_formula_sum 'Ta2 V1 Os1' _cell_volume 61.62355737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999971 1 Os Os3 1 0.00000000 0.00000000 0.49999971 1 " TiNbTc2,agm002746064,0.3246126168258628,293.79135215688615,276.83212502912374,0.2765373436043588,"# generated using pymatgen data_TiNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40038584 _cell_length_b 4.40038584 _cell_length_c 4.40038584 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbTc2 _chemical_formula_sum 'Ti1 Nb1 Tc2' _cell_volume 60.25003157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " Al3SrCd,agm002196070,0.2203059706034712,268.48601025504195,194.51506107098632,0.0011077474069711,"# generated using pymatgen data_SrAl3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53365454 _cell_length_b 6.53365454 _cell_length_c 6.53365454 _cell_angle_alpha 57.12954521 _cell_angle_beta 39.52286260 _cell_angle_gamma 39.52286260 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl3Cd _chemical_formula_sum 'Sr1 Al3 Cd1' _cell_volume 112.01132657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74999996 0.24999996 1 Al Al1 1 0.50000000 0.13783539 -0.36216461 1 Al Al2 1 0.50000000 0.36216457 -0.13783543 1 Al Al3 1 0.00000000 0.49999992 0.49999992 1 Cd Cd4 1 0.00000000 0.00000000 0.00000000 1 " LiAlAg,agm003158518,0.3502575325480841,304.6889564039868,190.81001206569744,0.3459675349996743,"# generated using pymatgen data_LiAlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97158306 _cell_length_b 4.97158306 _cell_length_c 4.97158306 _cell_angle_alpha 53.86684012 _cell_angle_beta 37.36061506 _cell_angle_gamma 37.36061506 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlAg _chemical_formula_sum 'Li1 Al1 Ag1' _cell_volume 44.95329176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66241451 0.66241451 1 Al Al1 1 0.00000000 0.33324469 0.33324469 1 Ag Ag2 1 0.00000000 0.00434062 0.00434062 1 " MgZr6In,agm003768876,0.4784640210530803,184.8336685870084,164.99559839506463,1.7073605661900029,"# generated using pymatgen data_MgZr6In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58154952 _cell_length_b 5.58154952 _cell_length_c 5.58154952 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr6In _chemical_formula_sum 'Mg1 Zr6 In1' _cell_volume 173.88589188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.25030870 0.50000000 0.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.74969130 1 Zr Zr3 1 0.00000000 0.74969130 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.25030870 1 Zr Zr5 1 0.74969130 0.50000000 0.00000000 1 Zr Zr6 1 0.00000000 0.25030870 0.50000000 1 In In7 1 0.50000000 0.50000000 0.50000000 1 " Al2RuPd,agm001196436,0.1256297890648901,338.3852347493036,279.1896991506947,7.426438227227274e-27,"# generated using pymatgen data_Al2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18823017 _cell_length_b 4.18823017 _cell_length_c 3.06544105 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2PdRu _chemical_formula_sum 'Al2 Pd1 Ru1' _cell_volume 53.77173499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 0.50000000 0.50000000 0.49999973 1 Ru Ru3 1 0.00000000 0.00000000 0.49999973 1 " La3Mg,subst50307,1.3999193227953382,85.28970401210611,69.1928655944031,8.205123699544785,"# generated using pymatgen data_La3Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02853616 _cell_length_b 5.02853616 _cell_length_c 5.02853616 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Mg _chemical_formula_sum 'La3 Mg1' _cell_volume 127.15245007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.00000000 1 La La1 1 0.50000000 0.00000000 0.50000000 1 La La2 1 0.00000000 0.50000000 0.50000000 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 " AlScZr2,agm003169448,0.4556063869773469,221.15891066649172,199.89485365888848,1.6637928432470783,"# generated using pymatgen data_Zr2ScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39946717 _cell_length_b 5.39946717 _cell_length_c 5.39946717 _cell_angle_alpha 67.91763585 _cell_angle_beta 46.53040643 _cell_angle_gamma 46.53040643 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScAl _chemical_formula_sum 'Zr2 Sc1 Al1' _cell_volume 81.48249498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999995 -0.25000005 1 Sc Sc2 1 -0.50000000 0.74999995 0.24999995 1 Al Al3 1 0.00000000 0.49999990 0.49999990 1 " LiP2Co2,agm002158607,0.2292104392614719,426.3813220300083,350.35258852246886,0.0043694851717718,"# generated using pymatgen data_Li(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26404921 _cell_length_b 5.26404921 _cell_length_c 5.26404921 _cell_angle_alpha 58.46206676 _cell_angle_beta 40.40060405 _cell_angle_gamma 40.40060405 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(CoP)2 _chemical_formula_sum 'Li1 Co2 P2' _cell_volume 60.71064021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.50000000 0.75000004 0.25000004 1 Co Co2 1 0.50000000 0.25000004 -0.24999996 1 P P3 1 0.00000000 0.37919957 0.37919957 1 P P4 1 0.00000000 0.62080063 0.62080063 1 " VMoRe,agm003156279,0.3748419644520541,302.7082097169051,274.5803076239401,0.789250819844118,"# generated using pymatgen data_VReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06130312 _cell_length_b 5.06130312 _cell_length_c 5.06130312 _cell_angle_alpha 50.47668225 _cell_angle_beta 35.09537815 _cell_angle_gamma 35.09537815 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReMo _chemical_formula_sum 'V1 Re1 Mo1' _cell_volume 42.64311675 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33240248 0.33240248 1 Re Re1 1 0.00000000 0.66978225 0.66978225 1 Mo Mo2 1 0.00000000 0.99781547 0.99781547 1 " NbMoRuW,agm001312678,1.1868199427104829,185.69701446422064,157.70839253945,15.099733852587594,"# generated using pymatgen data_NbMoRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43571263 _cell_length_b 4.43571263 _cell_length_c 4.43571263 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoRuW _chemical_formula_sum 'Nb1 Mo1 Ru1 W1' _cell_volume 61.71279403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.75000000 0.75000000 0.75000000 1 Ru Ru2 1 0.25000000 0.25000000 0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " MnZrHf2,agm001153444,0.9477669459306982,172.23749410603676,146.91296612982774,9.95274762701365,"# generated using pymatgen data_Hf2ZrMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16583387 _cell_length_b 3.16583387 _cell_length_c 7.37476251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrMn _chemical_formula_sum 'Hf2 Zr1 Mn1' _cell_volume 73.91358749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79581049 1 Hf Hf1 1 0.00000000 0.00000000 0.20418960 1 Zr Zr2 1 0.50000000 0.50000000 0.50000004 1 Mn Mn3 1 0.50000000 0.50000000 0.00000000 1 " Rh3Os,agm003165466,0.4556514974736359,250.99636555197424,233.38385276638,1.9424458290920892,"# generated using pymatgen data_OsRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70069716 _cell_length_b 2.70069621 _cell_length_c 8.64631436 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRh3 _chemical_formula_sum 'Os1 Rh3' _cell_volume 54.61516195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.49999997 1 Rh Rh2 1 0.33333351 0.66666701 0.24517053 1 Rh Rh3 1 0.33333351 0.66666701 0.75482937 1 " ScLaLu2,agm001224424,0.8375770414215477,115.55197636360616,96.52785774129342,5.202359027446418,"# generated using pymatgen data_LaLu2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78714341 _cell_length_b 4.78714341 _cell_length_c 4.93000613 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaLu2Sc _chemical_formula_sum 'La1 Lu2 Sc1' _cell_volume 112.97967840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000010 1 Lu Lu1 1 0.00000000 0.50000000 0.00000000 1 Lu Lu2 1 0.50000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.50000010 1 " TaOs3,agm002189792,0.8482798424247032,180.009926598934,169.38272824792577,9.302258620949242,"# generated using pymatgen data_TaOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89037060 _cell_length_b 3.89037060 _cell_length_c 3.89037060 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs3 _chemical_formula_sum 'Ta1 Os3' _cell_volume 58.88069465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.50000000 1 Os Os3 1 0.00000000 0.50000000 0.50000000 1 " Al5Ti2Hf,agm002329063,0.2690314983493387,329.8987176410201,288.4415372949078,0.0419033851516155,"# generated using pymatgen data_HfTi2Al5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68701781 _cell_length_b 8.68701781 _cell_length_c 8.68701781 _cell_angle_alpha 37.72009233 _cell_angle_beta 26.42669277 _cell_angle_gamma 26.42669277 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Al5 _chemical_formula_sum 'Hf1 Ti2 Al5' _cell_volume 129.65030308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.00000000 0.24279149 0.24279149 1 Ti Ti2 1 0.00000000 0.75720836 0.75720836 1 Al Al3 1 0.00000000 0.49999993 0.49999993 1 Al Al4 1 0.50000000 0.12926129 -0.37073871 1 Al Al5 1 -0.50000000 0.62926129 0.12926129 1 Al Al6 1 -0.50000000 0.87073863 0.37073863 1 Al Al7 1 0.50000000 0.37073863 -0.12926137 1 " Be2PdPt,agm001119210,0.2440432058932077,410.1334646459222,285.0744151092585,0.010482163929257,"# generated using pymatgen data_Be2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77415595 _cell_length_b 2.77415595 _cell_length_c 5.76137263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdPt _chemical_formula_sum 'Be2 Pd1 Pt1' _cell_volume 44.33918521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75042517 1 Be Be1 1 0.00000000 0.00000000 0.24957473 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.49999995 1 " CNTi2,agm003186895,0.4249423080067462,608.999170577436,505.0850004737882,2.9942092344052544,"# generated using pymatgen data_Ti2CN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21314966 _cell_length_b 5.21314999 _cell_length_c 5.21314966 _cell_angle_alpha 33.46491741 _cell_angle_beta 33.46489899 _cell_angle_gamma 33.46491741 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CN _chemical_formula_sum 'Ti2 C1 N1' _cell_volume 38.36652120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25048990 0.25048990 0.25048990 1 Ti Ti1 1 0.74950979 0.74950979 0.74950979 1 C C2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.49999982 0.49999982 0.49999982 1 " Cr6Ru2,subst7598,1.1825767712926836,255.2931528330923,228.31818309698767,21.648131160840588,"# generated using pymatgen data_Cr3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57306371 _cell_length_b 4.57306371 _cell_length_c 4.57306371 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Ru _chemical_formula_sum 'Cr6 Ru2' _cell_volume 95.63607769 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Cr Cr1 1 0.75000000 0.00000000 0.50000000 1 Cr Cr2 1 0.00000000 0.50000000 0.25000000 1 Cr Cr3 1 0.00000000 0.50000000 0.75000000 1 Cr Cr4 1 0.50000000 0.75000000 0.00000000 1 Cr Cr5 1 0.50000000 0.25000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.00000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " ScPd7,agm002184716,0.1935111597912394,198.11015834951613,176.98559790456227,3.611117585842863e-05,"# generated using pymatgen data_ScPd7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52041822 _cell_length_b 5.52041822 _cell_length_c 5.52041822 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPd7 _chemical_formula_sum 'Sc1 Pd7' _cell_volume 118.95999656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 -0.50000000 1.00000000 -0.50000000 1 Pd Pd2 1 0.00000000 0.50000000 0.00000000 1 Pd Pd3 1 0.00000000 1.00000000 -0.50000000 1 Pd Pd4 1 -0.50000000 0.50000000 0.00000000 1 Pd Pd5 1 0.00000000 0.50000000 -0.50000000 1 Pd Pd6 1 -0.50000000 1.00000000 0.00000000 1 Pd Pd7 1 -0.50000000 1.50000000 -0.50000000 1 " ScRh2Pd,agm002354599,0.3867250650752222,214.08007282108224,199.14158511266416,0.695219515930422,"# generated using pymatgen data_ScPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91307919 _cell_length_b 3.91307919 _cell_length_c 3.85339299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPdRh2 _chemical_formula_sum 'Sc1 Pd1 Rh2' _cell_volume 59.00388062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000020 1 Rh Rh3 1 0.50000000 0.00000000 0.50000020 1 " CrTa2Re,agm002145584,0.1852865222036251,278.7088493850027,243.98831406252236,1.137537595384795e-05,"# generated using pymatgen data_Ta2CrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41587971 _cell_length_b 4.41587971 _cell_length_c 4.41587971 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrRe _chemical_formula_sum 'Ta2 Cr1 Re1' _cell_volume 60.88870072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.25000000 0.75000000 -0.25000000 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " ZnRh6Os,agm003774780,0.3467954766703682,253.95794893832087,239.7296336668629,0.4031500528383281,"# generated using pymatgen data_ZnOsRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77839300 _cell_length_b 3.77839300 _cell_length_c 7.58491614 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnOsRh6 _chemical_formula_sum 'Zn1 Os1 Rh6' _cell_volume 108.28418696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 0.50000010 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 Rh Rh4 1 0.50000000 0.00000000 0.25476828 1 Rh Rh5 1 0.50000000 0.00000000 0.74523197 1 Rh Rh6 1 0.00000000 0.50000000 0.25476828 1 Rh Rh7 1 0.00000000 0.50000000 0.74523197 1 " YZr,agm002031541,1.1873323412945769,137.3650323474798,123.14893564182783,11.737400925966108,"# generated using pymatgen data_YZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29824724 _cell_length_b 3.29824724 _cell_length_c 9.57110780 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr _chemical_formula_sum 'Y2 Zr2' _cell_volume 104.11867252 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.14450461 1 Y Y1 1 0.50000000 0.00000000 0.85549543 1 Zr Zr2 1 0.00000000 0.50000000 0.60984976 1 Zr Zr3 1 0.50000000 0.00000000 0.39015027 1 " Zn2YRu,agm003184457,0.3099232711352653,170.67402182711476,135.10458321897423,0.0899139788941065,"# generated using pymatgen data_YZn2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94636562 _cell_length_b 4.94636562 _cell_length_c 4.94636562 _cell_angle_alpha 70.14047161 _cell_angle_beta 47.94392163 _cell_angle_gamma 47.94392163 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZn2Ru _chemical_formula_sum 'Y1 Zn2 Ru1' _cell_volume 65.40051214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.50000000 0.75000000 0.25000000 1 Zn Zn2 1 0.50000000 0.25000000 -0.25000000 1 Ru Ru3 1 0.00000000 0.50000000 0.50000000 1 " NbRh,agm002166872,0.7202697710194264,200.18822804074463,171.392463938462,6.629435749144572,"# generated using pymatgen data_NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82916445 _cell_length_b 2.82916445 _cell_length_c 3.83297180 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRh _chemical_formula_sum 'Nb1 Rh1' _cell_volume 30.67976363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.50000000 0.50000000 0.49999993 1 " FeNb2,agm002150413,1.0370568555003596,214.179404314254,191.0282844357384,14.960023277870643,"# generated using pymatgen data_Nb2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93836860 _cell_length_b 4.93836860 _cell_length_c 4.93836860 _cell_angle_alpha 117.73717516 _cell_angle_beta 74.49682398 _cell_angle_gamma 74.49682398 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Fe _chemical_formula_sum 'Nb4 Fe2' _cell_volume 91.24401172 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17351400 0.16324300 -0.33675700 1 Nb Nb1 1 0.50000000 0.33675677 0.16324277 1 Nb Nb2 1 -0.50000000 0.66324300 -0.16324300 1 Nb Nb3 1 -0.17351400 0.83675677 0.33675677 1 Fe Fe4 1 0.00000000 0.24999988 0.24999988 1 Fe Fe5 1 0.00000000 0.74999965 0.74999965 1 " IrTiZr2,subst216277,0.710189522910589,215.09156453989456,196.39913634992035,7.323555869075342,"# generated using pymatgen data_Zr2TiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65172202 _cell_length_b 4.65172202 _cell_length_c 4.65172202 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiIr _chemical_formula_sum 'Zr2 Ti1 Ir1' _cell_volume 71.17480127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.25000000 0.25000000 0.25000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.75000000 0.75000000 0.75000000 1 " BeTi2Mn,agm002648567,0.4103439396067021,339.9115284556117,280.9762857667136,1.3827802966841665,"# generated using pymatgen data_Ti2MnBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14987661 _cell_length_b 4.14987661 _cell_length_c 4.14987661 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnBe _chemical_formula_sum 'Ti2 Mn1 Be1' _cell_volume 50.53480026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 -0.50000000 1.50000000 -0.50000000 1 Be Be3 1 0.00000000 0.00000000 0.00000000 1 " Be4VRu,agm001171383,0.256527580487484,488.7859714850773,396.5118420486061,0.0306695813301166,"# generated using pymatgen data_Be4VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28149574 _cell_length_b 4.28149574 _cell_length_c 4.28149574 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4VRu _chemical_formula_sum 'Be4 V1 Ru1' _cell_volume 55.49726100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87331640 1.62443880 -0.37556120 1 Be Be1 1 -0.37556120 1.12668360 -0.37556120 1 Be Be2 1 -0.37556120 1.62443880 -0.87331640 1 Be Be3 1 -0.37556120 1.62443880 -0.37556120 1 V V4 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " LiCu2Zn,agm003177719,0.2691578639666367,276.1247454868323,195.3987811243824,0.0285766918691953,"# generated using pymatgen data_LiZnCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05572208 _cell_length_b 4.05572208 _cell_length_c 2.84882030 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnCu2 _chemical_formula_sum 'Li1 Zn1 Cu2' _cell_volume 46.85990774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Cu Cu2 1 0.00000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.00000000 0.00000000 1 " CSc2Hg,agm002202685,0.5592695437812873,287.33415119331164,123.07072891948356,2.319511699102732,"# generated using pymatgen data_Sc2HgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29537222 _cell_length_b 3.29537107 _cell_length_c 14.91108475 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2HgC _chemical_formula_sum 'Sc4 Hg2 C2' _cell_volume 140.23248168 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41790534 1 Sc Sc1 1 0.66666672 0.33333345 0.58209461 1 Sc Sc2 1 0.66666672 0.33333345 0.91790534 1 Sc Sc3 1 0.33333351 0.66666701 0.08209463 1 Hg Hg4 1 0.33333351 0.66666701 0.74999998 1 Hg Hg5 1 0.66666672 0.33333345 0.25000000 1 C C6 1 0.00000000 0.00000000 0.49999998 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " ZnZrAg,agm002360812,0.5323963458381958,180.17122993400363,160.62953460744694,2.53338826355063,"# generated using pymatgen data_ZrZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57532118 _cell_length_b 4.57531958 _cell_length_c 5.68300644 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnAg _chemical_formula_sum 'Zr2 Zn2 Ag2' _cell_volume 103.02716490 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.33333351 0.66666701 0.25000008 1 Zn Zn3 1 0.66666672 0.33333345 0.75000016 1 Ag Ag4 1 0.33333351 0.66666701 0.75000016 1 Ag Ag5 1 0.66666672 0.33333345 0.25000008 1 " NbHfRe2,agm001149872,0.2447994669296274,232.14626337079036,215.11206054067893,0.0082978972416965,"# generated using pymatgen data_HfNbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19856666 _cell_length_b 3.19856666 _cell_length_c 6.44326624 _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 65.91995284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Re Re2 1 0.00000000 0.00000000 0.75850296 1 Re Re3 1 0.00000000 0.00000000 0.24149724 1 " TcW,subst1299231,2.492262642804286,145.33686334567818,114.09253439605024,23.904021514893717,"# generated using pymatgen data_TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09698485 _cell_length_b 3.09698485 _cell_length_c 3.09698485 _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 29.70415787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.50000000 0.50000000 0.50000000 1 " SiTi2,agm002188371,0.226389589413059,337.4450121358495,304.1717493947412,0.0029956249420839,"# generated using pymatgen data_Ti2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95184423 _cell_length_b 4.95184423 _cell_length_c 4.95184423 _cell_angle_alpha 120.65853645 _cell_angle_beta 75.81581805 _cell_angle_gamma 75.81581805 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Si _chemical_formula_sum 'Ti4 Si2' _cell_volume 90.75556650 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65328390 -0.15328390 1 Ti Ti1 1 0.19343220 0.15328390 -0.34671610 1 Ti Ti2 1 0.50000000 0.34671635 0.15328415 1 Ti Ti3 1 -0.19343220 0.84671635 0.34671635 1 Si Si4 1 0.00000000 0.75000050 0.75000050 1 Si Si5 1 0.00000000 0.25000012 0.25000012 1 " CoGeHf,agm002333087,0.2776486658430613,255.95908462903387,210.8120945884188,0.0448419580696762,"# generated using pymatgen data_HfCoGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76621505 _cell_length_b 3.76621505 _cell_length_c 6.32964412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCoGe _chemical_formula_sum 'Hf2 Co2 Ge2' _cell_volume 89.78205083 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82133571 1 Hf Hf1 1 0.00000000 0.50000000 0.17866411 1 Co Co2 1 0.00000000 0.00000000 0.49999994 1 Co Co3 1 0.50000000 0.50000000 0.49999994 1 Ge Ge4 1 0.50000000 0.00000000 0.26599922 1 Ge Ge5 1 0.00000000 0.50000000 0.73400060 1 " Mg2AlSc3,agm003438874,0.2896829920125235,249.3404892091393,202.78465645157996,0.0691684674164254,"# generated using pymatgen data_Mg2Sc3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47025206 _cell_length_b 3.47025206 _cell_length_c 10.58369271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sc3Al _chemical_formula_sum 'Mg2 Sc3 Al1' _cell_volume 127.45569988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82688789 1 Mg Mg1 1 0.50000000 0.50000000 0.17311211 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.65304607 1 Sc Sc4 1 0.00000000 0.00000000 0.34695393 1 Al Al5 1 0.50000000 0.50000000 0.50000000 1 " LiGeRh2,agm002342634,0.1239961507356231,284.01373089569967,226.80342444429,1.4065349990172046e-29,"# generated using pymatgen data_LiGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12898400 _cell_length_b 4.12898400 _cell_length_c 4.12898400 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGeRh2 _chemical_formula_sum 'Li1 Ge1 Rh2' _cell_volume 49.77538209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 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 " Be4NbTa,agm001171198,0.5108955404479437,413.2043540680276,289.31211348997186,3.92210650072447,"# generated using pymatgen data_TaBe4Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58195714 _cell_length_b 4.58195714 _cell_length_c 4.58195714 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe4Nb _chemical_formula_sum 'Ta1 Be4 Nb1' _cell_volume 68.02022600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.87574640 1.62524880 -0.37475120 1 Be Be2 1 -0.37475120 1.12425360 -0.37475120 1 Be Be3 1 -0.37475120 1.62524880 -0.87574640 1 Be Be4 1 -0.37475120 1.62524880 -0.37475120 1 Nb Nb5 1 -0.75000000 2.25000000 -0.75000000 1 " MgRuSn,agm003160676,0.1387045792893347,231.257124990214,186.30713706156075,1.2832384984969169e-15,"# generated using pymatgen data_MgSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15569943 _cell_length_b 5.15569943 _cell_length_c 5.15569943 _cell_angle_alpha 54.38953883 _cell_angle_beta 37.70822773 _cell_angle_gamma 37.70822773 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSnRu _chemical_formula_sum 'Mg1 Sn1 Ru1' _cell_volume 50.91930373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91347935 0.91347935 1 Sn Sn1 1 0.00000000 0.22500113 0.22500113 1 Ru Ru2 1 0.00000000 0.57133281 0.57133281 1 " Ti2TcSn,agm001115372,0.5946815156082544,245.5477291910246,205.65570624669135,4.712254960205649,"# generated using pymatgen data_Ti2TcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28995873 _cell_length_b 3.28995873 _cell_length_c 6.03843303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcSn _chemical_formula_sum 'Ti2 Tc1 Sn1' _cell_volume 65.35896340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77610140 1 Ti Ti1 1 0.00000000 0.00000000 0.22389876 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Sn Sn3 1 0.50000000 0.50000000 0.50000005 1 " Zr2Hf,agm002247143,0.5123874120344079,181.98236323404012,162.0789746945071,2.2147982687092425,"# generated using pymatgen data_HfZr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95234301 _cell_length_b 4.95234127 _cell_length_c 3.08960337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2 _chemical_formula_sum 'Hf1 Zr2' _cell_volume 65.62277529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.49999984 1 Zr Zr2 1 0.33333351 0.66666701 0.49999984 1 " Ga2RuPt,agm002151072,0.3093598032692626,177.90449188392887,146.37283822930365,0.0957702257701226,"# generated using pymatgen data_Ga2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28156384 _cell_length_b 4.28156384 _cell_length_c 4.28156384 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2RuPt _chemical_formula_sum 'Ga2 Ru1 Pt1' _cell_volume 55.49990927 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.75000000 0.75000000 1 Ga Ga1 1 0.25000000 0.25000000 0.25000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " LiMgAlCa,agm001380576,0.2334518114506049,269.4981221486369,224.3260746112161,0.003910219428925,"# generated using pymatgen data_LiCaMgAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99587587 _cell_length_b 4.99587587 _cell_length_c 4.99587587 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaMgAl _chemical_formula_sum 'Li1 Ca1 Mg1 Al1' _cell_volume 88.16981303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 -0.50000000 1.50000000 -0.50000000 1 Al Al3 1 -0.25000000 0.75000000 -0.25000000 1 " OMgScY2,agm001615856,0.475895555799103,248.64774640238988,179.03833850565118,1.8152323883127195,"# generated using pymatgen data_Y2MgScO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82950457 _cell_length_b 4.82950457 _cell_length_c 4.36664485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgScO _chemical_formula_sum 'Y2 Mg1 Sc1 O1' _cell_volume 101.84812407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg2 1 0.50000000 0.50000000 0.49999989 1 Sc Sc3 1 0.00000000 0.00000000 0.49999989 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Re6Ru2Zr4,subst95014,0.7459474902653996,197.56366141460947,179.15381027694207,7.507015000939528,"# generated using pymatgen data_Zr2Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16316655 _cell_length_b 5.16316904 _cell_length_c 8.76173879 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999500 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Re3Ru _chemical_formula_sum 'Zr4 Re6 Ru2' _cell_volume 202.28022783 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333408 0.66666740 0.43585433 1 Zr Zr1 1 0.66666692 0.33333360 0.56414567 1 Zr Zr2 1 0.66666692 0.33333360 0.93585433 1 Zr Zr3 1 0.33333408 0.66666740 0.06414567 1 Re Re4 1 0.17036716 0.34073680 0.75000000 1 Re Re5 1 0.17036864 0.82963204 0.75000000 1 Re Re6 1 0.34073705 0.17036916 0.25000000 1 Re Re7 1 0.82963084 0.65926320 0.25000000 1 Re Re8 1 0.65926295 0.82963184 0.75000000 1 Re Re9 1 0.82963236 0.17036896 0.25000000 1 Ru Ru10 1 0.99999900 0.99999800 0.00000000 1 Ru Ru11 1 0.99999900 0.99999800 0.50000000 1 " Hf2Tc2Ti2,subst914963,0.8750945230161679,209.9178983009052,177.4862998081527,10.411331627460104,"# generated using pymatgen data_HfTiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19075220 _cell_length_b 3.19075220 _cell_length_c 9.92024374 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiTc _chemical_formula_sum 'Hf2 Ti2 Tc2' _cell_volume 100.99700546 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04011931 1 Hf Hf1 1 0.50000000 0.50000000 0.54011928 1 Tc Tc2 1 0.00000000 0.00000000 0.37657650 1 Tc Tc3 1 0.50000000 0.50000000 0.87657649 1 Ti Ti4 1 0.00000000 0.00000000 0.73910422 1 Ti Ti5 1 0.50000000 0.50000000 0.23910420 1 " ZrTc4Hf,agm001177851,1.488234536731415,180.94118711184765,153.52179387474268,19.427854467508222,"# generated using pymatgen data_HfZrTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19979349 _cell_length_b 5.19979349 _cell_length_c 5.19979349 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTc4 _chemical_formula_sum 'Hf1 Zr1 Tc4' _cell_volume 99.41302503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 -0.87511070 1.62503690 -0.37496310 1 Tc Tc3 1 -0.37496310 1.12488930 -0.37496310 1 Tc Tc4 1 -0.37496310 1.62503690 -0.87511070 1 Tc Tc5 1 -0.37496310 1.62503690 -0.37496310 1 " Be5Ti,agm002138536,0.2786711877294355,552.5724291204904,419.95326694968816,0.0932541841570097,"# generated using pymatgen data_TiBe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35281698 _cell_length_b 4.35281546 _cell_length_c 3.39609392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe5 _chemical_formula_sum 'Ti1 Be5' _cell_volume 55.72511017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.66666672 0.33333345 0.00000000 1 Be Be2 1 0.33333351 0.66666701 0.00000000 1 Be Be3 1 0.50000012 0.50000023 0.49999987 1 Be Be4 1 0.50000000 0.00000000 0.49999987 1 Be Be5 1 0.00000012 0.50000023 0.49999987 1 " Rh2PdHf,agm002351802,0.2987168238448416,224.3996072495675,209.60387918459267,0.0979386577529919,"# generated using pymatgen data_HfPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95216951 _cell_length_b 3.95216951 _cell_length_c 3.83426443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPdRh2 _chemical_formula_sum 'Hf1 Pd1 Rh2' _cell_volume 59.88984469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000010 1 Rh Rh3 1 0.50000000 0.00000000 0.50000010 1 " Be4Hf4Nb2,subst1608,1.39939501001968,233.3116108450861,122.71957738467916,14.864518240509401,"# generated using pymatgen data_Hf2Be2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48338142 _cell_length_b 6.48338142 _cell_length_c 3.69025321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Be2Nb _chemical_formula_sum 'Hf4 Be4 Nb2' _cell_volume 155.11696939 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68244512 0.18244512 0.50000000 1 Hf Hf1 1 0.18244512 0.31755488 0.50000000 1 Hf Hf2 1 0.81755488 0.68244512 0.50000000 1 Hf Hf3 1 0.31755488 0.81755488 0.50000000 1 Be Be4 1 0.88618898 0.38618898 0.00000000 1 Be Be5 1 0.38618898 0.11381102 0.00000000 1 Be Be6 1 0.61381102 0.88618898 0.00000000 1 Be Be7 1 0.11381102 0.61381102 0.00000000 1 Nb Nb8 1 0.00000000 0.00000000 0.00000000 1 Nb Nb9 1 0.50000000 0.50000000 0.00000000 1 " HV2TcPt,agm001617575,0.7579839786498572,301.03168468168684,217.6190099067873,9.526307247077057,"# generated using pymatgen data_V2TcHPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88582762 _cell_length_b 3.88582762 _cell_length_c 3.74027229 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcHPt _chemical_formula_sum 'V2 Tc1 H1 Pt1' _cell_volume 56.47682590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 V V1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.50000010 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 0.50000000 0.50000000 0.50000010 1 " Ti2TcRu,agm001228453,0.3148356251399725,307.08525967130976,285.50540258041144,0.218894312401195,"# generated using pymatgen data_Ti2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32674442 _cell_length_b 4.32674442 _cell_length_c 3.05112065 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcRu _chemical_formula_sum 'Ti2 Tc1 Ru1' _cell_volume 57.11916697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.49999986 1 Ru Ru3 1 0.50000000 0.50000000 0.49999986 1 " H2CoHf2,agm002923706,0.4705423278871837,401.8805241285682,199.99384494345077,1.932614194763821,"# generated using pymatgen data_Hf2CoH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24535808 _cell_length_b 6.24535808 _cell_length_c 6.24535808 _cell_angle_alpha 41.02651035 _cell_angle_beta 28.69322134 _cell_angle_gamma 28.69322134 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CoH2 _chemical_formula_sum 'Hf2 Co1 H2' _cell_volume 56.03249068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63419642 0.63419642 1 Hf Hf1 1 0.00000000 0.36580366 0.36580366 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000005 0.25000005 1 H H4 1 0.50000000 0.25000005 0.75000005 1 " HfTa4Ti,subst1673944,2.4618795916961265,100.7776150585894,73.61415294143109,15.513128124185444,"# generated using pymatgen data_HfTa4Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43315867 _cell_length_b 5.43315867 _cell_length_c 5.43315867 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa4Ti _chemical_formula_sum 'Hf1 Ta4 Ti1' _cell_volume 113.40760168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.62514006 0.62513906 0.12458183 1 Ta Ta3 1 0.62514006 0.12458183 0.62513906 1 Ta Ta4 1 0.62514006 0.62513906 0.62513906 1 Ta Ta5 1 0.12458283 0.62513906 0.62513906 1 " LiP2ScNi2,agm002219130,0.4630215184496395,278.00537246098816,213.7692156318637,1.9193360518554508,"# generated using pymatgen data_LiSc(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81465011 _cell_length_b 3.81464877 _cell_length_c 5.93960858 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc(NiP)2 _chemical_formula_sum 'Li1 Sc1 Ni2 P2' _cell_volume 74.85101150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.33333351 0.66666701 0.67187576 1 Ni Ni3 1 0.66666672 0.33333345 0.32812456 1 P P4 1 0.33333351 0.66666701 0.27099859 1 P P5 1 0.66666672 0.33333345 0.72900173 1 " ZnNbPd2,agm001138946,0.3078737258696196,221.31243059986144,203.61430408906693,0.1272924705514111,"# generated using pymatgen data_NbZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82886282 _cell_length_b 2.82886282 _cell_length_c 7.35587785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnPd2 _chemical_formula_sum 'Nb1 Zn1 Pd2' _cell_volume 58.86515395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.76746984 1 Pd Pd3 1 0.00000000 0.00000000 0.23253027 1 " LiCa2Rh,agm002694840,0.2136633871374572,211.40078594778893,143.8830061817843,0.00041937238042,"# generated using pymatgen data_LiCa2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97428653 _cell_length_b 4.97428653 _cell_length_c 4.97428653 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2Rh _chemical_formula_sum 'Li1 Ca2 Rh1' _cell_volume 87.03168590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.75000000 0.75000000 0.75000000 1 Ca Ca2 1 0.25000000 0.25000000 0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " CuRh2Hf,agm002371057,0.2575068603909787,212.2079258936263,194.96706692459128,0.0158944096035213,"# generated using pymatgen data_HfCuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96089352 _cell_length_b 3.96089352 _cell_length_c 3.66400871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCuRh2 _chemical_formula_sum 'Hf1 Cu1 Rh2' _cell_volume 57.48345093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000022 1 Rh Rh3 1 0.50000000 0.00000000 0.50000022 1 " Ti2MoSn,agm001228282,0.2958394592703089,280.61158520330576,248.39216897302455,0.1053488101220183,"# generated using pymatgen data_Ti2SnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37573829 _cell_length_b 4.37573829 _cell_length_c 3.47735984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnMo _chemical_formula_sum 'Ti2 Sn1 Mo1' _cell_volume 66.58130638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn2 1 0.00000000 0.00000000 0.49999975 1 Mo Mo3 1 0.50000000 0.50000000 0.49999975 1 " HCrRhTc2,subst533962,0.9232392424341525,301.4896032968488,223.8325999951521,14.570863354562984,"# generated using pymatgen data_CrTc2HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81502412 _cell_length_b 3.81502412 _cell_length_c 3.77659947 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTc2HRh _chemical_formula_sum 'Cr1 Tc2 H1 Rh1' _cell_volume 54.96617348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " VPt,agm002030090,0.4135966107377027,264.7268107057367,237.48072538933872,1.218883897981659,"# generated using pymatgen data_VPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67020861 _cell_length_b 2.67020861 _cell_length_c 3.86190670 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPt _chemical_formula_sum 'V1 Pt1' _cell_volume 27.53544897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.50000000 0.50000007 1 " ZnZr2Tc,agm003166239,0.3958786150641179,215.08026375368124,188.78938561652384,0.7580010633178655,"# generated using pymatgen data_Zr2ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57576463 _cell_length_b 4.57576463 _cell_length_c 3.34439891 _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 70.02376002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.50000000 0.50000000 0.50000014 1 Tc Tc3 1 0.00000000 0.00000000 0.50000014 1 " V6FeOs,agm003769258,0.44378772588813,322.29712098316776,297.0590295737283,2.183612470781002,"# generated using pymatgen data_V6FeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66715512 _cell_length_b 4.66715512 _cell_length_c 4.66715512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6FeOs _chemical_formula_sum 'V6 Fe1 Os1' _cell_volume 101.66154524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24554300 0.50000000 0.00000000 1 V V1 1 0.50000000 0.00000000 0.75445700 1 V V2 1 0.00000000 0.75445700 0.50000000 1 V V3 1 0.50000000 0.00000000 0.24554300 1 V V4 1 0.75445700 0.50000000 0.00000000 1 V V5 1 0.00000000 0.24554300 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " HNbRhTc2,subst1916423,0.7024487695197855,298.6573722126057,203.99286723080664,7.4601634332474305,"# generated using pymatgen data_NbTc2HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87385437 _cell_length_b 3.87385437 _cell_length_c 4.04239646 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2HRh _chemical_formula_sum 'Nb1 Tc2 H1 Rh1' _cell_volume 60.66322385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " LiP2Ni2Sr,agm002283844,0.4953906915132964,262.62856962917147,200.0025947086685,2.39753799116536,"# generated using pymatgen data_SrLi(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90096791 _cell_length_b 3.90096654 _cell_length_c 6.81789715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLi(NiP)2 _chemical_formula_sum 'Sr1 Li1 Ni2 P2' _cell_volume 89.85156165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.49999994 1 Ni Ni2 1 0.33333351 0.66666701 0.63608021 1 Ni Ni3 1 0.66666672 0.33333345 0.36391962 1 P P4 1 0.33333351 0.66666701 0.30243056 1 P P5 1 0.66666672 0.33333345 0.69756933 1 " Li2SiAg,agm002156773,0.3236106711202803,338.3587526621069,250.74951478843843,0.2444425037017377,"# generated using pymatgen data_Li2SiAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28797549 _cell_length_b 4.28797549 _cell_length_c 4.28797549 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiAg _chemical_formula_sum 'Li2 Si1 Ag1' _cell_volume 55.74961674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 -0.25000000 0.75000000 -0.25000000 1 Si Si2 1 -0.75000000 2.25000000 -0.75000000 1 Ag Ag3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2YRh2,agm002948856,0.4373353947911758,224.9356525986161,168.8684127180706,1.1586729493425991,"# generated using pymatgen data_Y(TiRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03969053 _cell_length_b 6.03969053 _cell_length_c 6.03969053 _cell_angle_alpha 58.87379276 _cell_angle_beta 40.67116079 _cell_angle_gamma 40.67116079 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(TiRh)2 _chemical_formula_sum 'Y1 Ti2 Rh2' _cell_volume 92.68847292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 -0.50000000 0.75000004 0.25000004 1 Ti Ti2 1 0.50000000 0.25000004 -0.24999996 1 Rh Rh3 1 0.00000000 0.62208240 0.62208240 1 Rh Rh4 1 0.00000000 0.37791768 0.37791768 1 " AlSc2Zr,agm003169442,0.4738091816439587,226.1785144703397,199.82395172560655,1.9828368016458275,"# generated using pymatgen data_ZrSc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39071691 _cell_length_b 5.39071691 _cell_length_c 5.39071691 _cell_angle_alpha 68.57745419 _cell_angle_beta 46.95115759 _cell_angle_gamma 46.95115759 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Al _chemical_formula_sum 'Zr1 Sc2 Al1' _cell_volume 82.15556610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 0.50000019 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.50000000 0.25000010 -0.24999990 1 Al Al3 1 -0.50000000 0.75000010 0.25000010 1 " Mo4Re4W4,subst2113631,0.8038433218413322,211.67614943574964,187.8295821559564,9.28132456929868,"# generated using pymatgen data_ReMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34812889 _cell_length_b 7.87724730 _cell_length_c 5.37811612 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoW _chemical_formula_sum 'Re4 Mo4 W4' _cell_volume 184.20739663 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.57394446 0.67039063 1 Re Re1 1 0.75000000 0.92605554 0.17039063 1 Re Re2 1 0.25000000 0.07394446 0.82960937 1 Re Re3 1 0.25000000 0.42605554 0.32960937 1 Mo Mo4 1 0.75000000 0.58112896 0.16741161 1 Mo Mo5 1 0.75000000 0.91887104 0.66741161 1 Mo Mo6 1 0.25000000 0.08112896 0.33258839 1 Mo Mo7 1 0.25000000 0.41887104 0.83258839 1 W W8 1 0.75000000 0.25110617 0.50914598 1 W W9 1 0.75000000 0.24889383 0.00914598 1 W W10 1 0.25000000 0.75110617 0.99085402 1 W W11 1 0.25000000 0.74889383 0.49085402 1 " HNiMo2Re,agm001618299,0.6204796031839162,341.7610660874094,216.4020186310979,5.6600459062031225,"# generated using pymatgen data_ReNiMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96253080 _cell_length_b 3.96253080 _cell_length_c 3.65274806 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNiMo2H _chemical_formula_sum 'Re1 Ni1 Mo2 H1' _cell_volume 57.35417274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Ni Ni1 1 0.00000000 0.00000000 0.50000011 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.50000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ti2PdSn,agm002322207,0.4968836981394192,220.34740321065237,179.56973449131758,2.177118413548138,"# generated using pymatgen data_Ti2SnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01606703 _cell_length_b 5.01606703 _cell_length_c 5.01606703 _cell_angle_alpha 68.89002506 _cell_angle_beta 47.15013542 _cell_angle_gamma 47.15013542 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnPd _chemical_formula_sum 'Ti2 Sn1 Pd1' _cell_volume 66.59502488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000010 0.25000010 1 Ti Ti1 1 0.50000000 0.25000010 -0.24999990 1 Sn Sn2 1 0.00000000 0.50000019 0.50000019 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " CMn3W,agm002433062,0.2314811961935299,362.26279551097537,280.580058710343,0.0041989093154002,"# generated using pymatgen data_Mn3WC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74226925 _cell_length_b 3.74226925 _cell_length_c 3.74226925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3WC _chemical_formula_sum 'Mn3 W1 C1' _cell_volume 52.40890585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 0.50000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Ti2GaMo,agm001228166,0.3574436193872898,283.9949337681344,255.91284769608117,0.535146118589491,"# generated using pymatgen data_Ti2GaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25776194 _cell_length_b 4.25776194 _cell_length_c 3.34488500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaMo _chemical_formula_sum 'Ti2 Ga1 Mo1' _cell_volume 60.63787052 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga2 1 0.00000000 0.00000000 0.50000025 1 Mo Mo3 1 0.50000000 0.50000000 0.50000025 1 " CTa,agm003271701,0.6226727278680546,493.4671476583606,290.3645999663831,7.676972201703216,"# generated using pymatgen data_TaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13702685 _cell_length_b 3.13702685 _cell_length_c 3.13702685 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaC _chemical_formula_sum 'Ta1 C1' _cell_volume 21.82929503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 C C1 1 0.00000000 0.00000000 0.00000000 1 " Ta2W,agm003160529,0.5078107958393299,193.62787323374184,168.10810027235476,2.2197314549171447,"# generated using pymatgen data_Ta2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55845895 _cell_length_b 4.55845735 _cell_length_c 2.81083696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2W _chemical_formula_sum 'Ta2 W1' _cell_volume 50.58272007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.31996286 1 Ta Ta1 1 0.33333351 0.66666701 0.68003633 1 W W2 1 0.00000000 0.00000000 0.00000000 1 " Nb6RhPd,agm003260935,0.8095336655718222,208.3549274791221,185.82595181294667,9.316001171115934,"# generated using pymatgen data_Nb6PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12060601 _cell_length_b 5.12060601 _cell_length_c 5.12060601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6PdRh _chemical_formula_sum 'Nb6 Pd1 Rh1' _cell_volume 134.26539231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75210950 1 Nb Nb1 1 0.50000000 0.24789050 0.00000000 1 Nb Nb2 1 0.75210950 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24789050 1 Nb Nb4 1 0.50000000 0.75210950 0.00000000 1 Nb Nb5 1 0.24789050 0.00000000 0.50000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " CrCuRh2,agm003176736,0.6339562967715953,248.10922533250937,228.97250719417184,6.327422634374046,"# generated using pymatgen data_CrCuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66176453 _cell_length_b 2.66176453 _cell_length_c 7.07600822 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCuRh2 _chemical_formula_sum 'Cr1 Cu1 Rh2' _cell_volume 50.13345050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.50000008 1 Rh Rh2 1 0.00000000 0.00000000 0.75978856 1 Rh Rh3 1 0.00000000 0.00000000 0.24021159 1 " BRh2LaPt,agm001625613,0.1497767956348585,244.4786150882162,134.2857423895196,1.6783778373354114e-11,"# generated using pymatgen data_LaBPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28014243 _cell_length_b 4.28014243 _cell_length_c 4.22894764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBPtRh2 _chemical_formula_sum 'La1 B1 Pt1 Rh2' _cell_volume 77.47271041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000020 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.50000020 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " MgAlY2,agm002696637,0.2034009013740843,216.54148048876365,173.6730961055972,0.000150055176526,"# generated using pymatgen data_Y2MgAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15112963 _cell_length_b 5.15112963 _cell_length_c 5.15112963 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgAl _chemical_formula_sum 'Y2 Mg1 Al1' _cell_volume 96.64790404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 -0.25000000 0.75000000 -0.25000000 1 Y Y1 1 -0.75000000 2.25000000 -0.75000000 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 -0.50000000 1.50000000 -0.50000000 1 " SiNiRu2,agm003183659,0.2594193210914839,290.3497991791032,255.40806116586248,0.0230596265401334,"# generated using pymatgen data_SiNiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09043716 _cell_length_b 4.09043716 _cell_length_c 2.88305055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiNiRu2 _chemical_formula_sum 'Si1 Ni1 Ru2' _cell_volume 48.23826820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.50000000 0.50000000 0.50000000 1 Ni Ni1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " GaZr6Tl,agm003766901,0.587189779780321,182.56890688654624,163.26753444820687,3.5895145249504234,"# generated using pymatgen data_Zr6TlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51189446 _cell_length_b 5.51189446 _cell_length_c 5.51189446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6TlGa _chemical_formula_sum 'Zr6 Tl1 Ga1' _cell_volume 167.45675796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24665860 1 Zr Zr1 1 0.00000000 0.75334150 0.50000000 1 Zr Zr2 1 0.75334150 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.24665860 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.75334150 1 Zr Zr5 1 0.24665860 0.50000000 0.00000000 1 Tl Tl6 1 0.50000000 0.50000000 0.50000000 1 Ga Ga7 1 0.00000000 0.00000000 0.00000000 1 " GaRh2W,agm001136550,0.3123759936253084,215.9570599807602,200.02769594515277,0.1429169559759132,"# generated using pymatgen data_GaRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80069895 _cell_length_b 2.80069895 _cell_length_c 7.08756359 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaRh2W _chemical_formula_sum 'Ga1 Rh2 W1' _cell_volume 55.59424364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.76335482 1 Rh Rh2 1 0.00000000 0.00000000 0.23664526 1 W W3 1 0.50000000 0.50000000 0.50000004 1 " La4Mo2Ru6,subst193787,0.6063384449081684,174.98621725438562,142.95892436683135,3.4784511288316544,"# generated using pymatgen data_La2MoRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76887610 _cell_length_b 5.76887609 _cell_length_c 7.82592065 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MoRu3 _chemical_formula_sum 'La4 Mo2 Ru6' _cell_volume 225.55294108 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44280504 1 La La1 1 0.66666700 0.33333400 0.94280604 1 La La2 1 0.66666600 0.33333400 0.55719396 1 La La3 1 0.33333300 0.66666700 0.05719496 1 Mo Mo4 1 1.00000000 0.00000000 0.50000100 1 Mo Mo5 1 1.00000000 0.00000000 1.00000000 1 Ru Ru6 1 0.66750209 0.83375054 0.75000000 1 Ru Ru7 1 0.33249791 0.16624946 0.25000000 1 Ru Ru8 1 0.83374954 0.16624846 0.25000000 1 Ru Ru9 1 0.16625046 0.33249891 0.75000000 1 Ru Ru10 1 0.16625046 0.83375054 0.75000000 1 Ru Ru11 1 0.83375054 0.66750009 0.25000000 1 " LiAlY2,agm002690589,0.3049086681093609,258.1709144494071,197.70101639871217,0.1129371100546022,"# generated using pymatgen data_LiY2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10905854 _cell_length_b 5.10905854 _cell_length_c 5.10905854 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Al _chemical_formula_sum 'Li1 Y2 Al1' _cell_volume 94.29911969 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 -0.25000000 0.75000000 -0.25000000 1 Y Y2 1 -0.75000000 2.25000000 -0.75000000 1 Al Al3 1 -0.50000000 1.50000000 -0.50000000 1 " Rh2Pt,agm003161440,0.4392689335574178,229.5781592214108,209.34222048821735,1.464489024057385,"# generated using pymatgen data_PtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03850212 _cell_length_b 6.03850212 _cell_length_c 6.03850212 _cell_angle_alpha 37.01521938 _cell_angle_beta 25.94193890 _cell_angle_gamma 25.94193890 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh2 _chemical_formula_sum 'Pt1 Rh2' _cell_volume 42.07775281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Rh Rh1 1 0.00000000 0.82900103 0.82900103 1 Rh Rh2 1 0.00000000 0.17099895 0.17099895 1 " LiAlCu2,agm002342275,0.2541172730425431,306.6640608504952,216.6378893699793,0.0146632293549617,"# generated using pymatgen data_LiAlCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09899301 _cell_length_b 4.09899301 _cell_length_c 4.09899301 _cell_angle_alpha 90.01084111 _cell_angle_beta 60.00625892 _cell_angle_gamma 60.00625892 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlCu2 _chemical_formula_sum 'Li1 Al1 Cu2' _cell_volume 48.70321278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 0.50000028 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.50000000 0.75000050 0.25000050 1 Cu Cu3 1 0.50000000 0.25000050 0.75000050 1 " Mo6Ru2,subst49954,1.5292117077673029,183.3920235599812,150.91125796271425,19.75700719224611,"# generated using pymatgen data_Mo3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93091864 _cell_length_b 4.93091864 _cell_length_c 4.93091864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Ru _chemical_formula_sum 'Mo6 Ru2' _cell_volume 119.89015191 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 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 Ru Ru6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 1.00000000 0.00000000 1.00000000 1 " H2Y2Ag,agm002925959,0.4227424703598211,469.8558813812968,149.69670430411244,0.8651651983154779,"# generated using pymatgen data_Y2AgH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65992261 _cell_length_b 6.65992261 _cell_length_c 6.65992261 _cell_angle_alpha 45.06063799 _cell_angle_beta 31.44086122 _cell_angle_gamma 31.44086122 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AgH2 _chemical_formula_sum 'Y2 Ag1 H2' _cell_volume 80.12088853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64843308 0.64843308 1 Y Y1 1 0.00000000 0.35156671 0.35156671 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999982 0.24999982 1 H H4 1 0.50000000 0.24999982 0.74999982 1 " LiN4Ti2Hf,agm004850306,0.4689680763793176,495.12777506957934,369.8914983465082,3.5165603430164425,"# generated using pymatgen data_LiHf(TiN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22135911 _cell_length_b 5.22135911 _cell_length_c 5.22135911 _cell_angle_alpha 70.57904818 _cell_angle_beta 48.22147493 _cell_angle_gamma 48.22147493 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf(TiN2)2 _chemical_formula_sum 'Li1 Hf1 Ti2 N4' _cell_volume 77.55639834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 0.50000015 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.50000000 0.75000020 0.25000020 1 Ti Ti3 1 0.50000000 0.25000020 0.75000020 1 N N4 1 0.50000000 0.50000030 1.00000030 1 N N5 1 0.50000000 0.00000015 0.50000015 1 N N6 1 0.00000000 0.24940570 0.24940570 1 N N7 1 0.00000000 0.75059460 0.75059460 1 " NZr6Pb,agm003769385,0.4646594598425849,250.6560858404624,188.91259378072476,1.7236153540925263,"# generated using pymatgen data_Zr6PbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56058114 _cell_length_b 5.56058032 _cell_length_c 5.56058114 _cell_angle_alpha 100.89344909 _cell_angle_beta 100.89346462 _cell_angle_gamma 100.89344909 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6PbN _chemical_formula_sum 'Zr6 Pb1 N1' _cell_volume 161.22897899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23685823 0.32390666 0.90459216 1 Zr Zr1 1 0.32390668 0.90459224 0.23685814 1 Zr Zr2 1 0.90459218 0.23685808 0.32390679 1 Zr Zr3 1 0.67609383 0.09540828 0.76314238 1 Zr Zr4 1 0.76314229 0.67609385 0.09540835 1 Zr Zr5 1 0.09540833 0.76314243 0.67609372 1 Pb Pb6 1 0.50000022 0.50000022 0.50000022 1 N N7 1 0.00000000 0.00000000 0.00000000 1 " MoRh2W,agm003192804,0.3429498058015306,243.1232107678169,227.19024179533488,0.3515610608690955,"# generated using pymatgen data_MoRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74019677 _cell_length_b 4.74019677 _cell_length_c 4.74019677 _cell_angle_alpha 70.05015499 _cell_angle_beta 47.88670911 _cell_angle_gamma 47.88670911 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRh2W _chemical_formula_sum 'Mo1 Rh2 W1' _cell_volume 57.46134029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999975 0.49999975 1 Rh Rh1 1 0.50000000 0.24999990 -0.25000010 1 Rh Rh2 1 -0.50000000 0.74999990 0.24999990 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " LiCrRuIr,agm001311504,0.2796434166196115,289.7432054073133,252.6081378727218,0.0583533654230766,"# generated using pymatgen data_LiCrIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08288855 _cell_length_b 4.08288855 _cell_length_c 4.08288855 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCrIrRu _chemical_formula_sum 'Li1 Cr1 Ir1 Ru1' _cell_volume 48.12686562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.50000000 0.50000000 0.50000000 1 Ir Ir2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 0.25000000 0.25000000 0.25000000 1 " ScNb2Tc3,agm003438867,0.3845183849526344,265.3020232928345,247.379372795566,0.8339767225256565,"# generated using pymatgen data_ScNb2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15919905 _cell_length_b 3.15919905 _cell_length_c 9.58346822 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNb2Tc3 _chemical_formula_sum 'Sc1 Nb2 Tc3' _cell_volume 95.64817463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000003 1 Nb Nb1 1 0.50000000 0.50000000 0.83260798 1 Nb Nb2 1 0.50000000 0.50000000 0.16739212 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.67759333 1 Tc Tc5 1 0.00000000 0.00000000 0.32240674 1 " Mn4MoRu,agm003201120,0.4341605943863913,314.45391500237446,281.3170186253098,1.857986367611158,"# generated using pymatgen data_Mn4MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62423516 _cell_length_b 4.62423516 _cell_length_c 4.62423516 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4MoRu _chemical_formula_sum 'Mn4 Mo1 Ru1' _cell_volume 69.92053407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37337920 1.62662080 -0.37337920 1 Mn Mn1 1 -0.37337920 1.62662080 -0.87986240 1 Mn Mn2 1 -0.37337920 1.12013760 -0.37337920 1 Mn Mn3 1 -0.87986240 1.62662080 -0.37337920 1 Mo Mo4 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " HRuTc2V,subst122131,1.845081796016867,210.053092706872,135.41737207147554,22.140770175606452,"# generated using pymatgen data_VTc2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84630137 _cell_length_b 3.84630137 _cell_length_c 3.84370168 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2HRu _chemical_formula_sum 'V1 Tc2 Ru1 H1' _cell_volume 56.86385416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 V V4 1 0.50000000 0.50000000 0.50000000 1 " TiGaZr2,agm001228816,0.5356570278364536,220.5693660119366,201.68995208983813,3.2501996168596747,"# generated using pymatgen data_Zr2TiGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23443527 _cell_length_b 4.23443527 _cell_length_c 4.11945342 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiGa _chemical_formula_sum 'Zr2 Ti1 Ga1' _cell_volume 73.86362099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ga Ga3 1 0.00000000 0.00000000 0.50000010 1 " NiNbOs2,agm001218158,0.479881385687478,218.5469862901216,201.1008878109992,2.1061883193923845,"# generated using pymatgen data_NbNiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82074041 _cell_length_b 3.82074041 _cell_length_c 3.78362574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNiOs2 _chemical_formula_sum 'Nb1 Ni1 Os2' _cell_volume 55.23358518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Ni Ni1 1 0.00000000 0.00000000 0.49999980 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 " NbTa3,agm001416090,1.0270297904429042,174.47970862397557,150.19387810703873,11.61440853307417,"# generated using pymatgen data_Ta3Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63614397 _cell_length_b 4.63614397 _cell_length_c 4.63614397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Nb _chemical_formula_sum 'Ta3 Nb1' _cell_volume 70.46212606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ta Ta2 1 0.75000000 0.75000000 0.75000000 1 Nb Nb3 1 0.50000000 0.50000000 0.50000000 1 " HRh2InPt,agm001614491,0.3970090567957077,351.24748476690974,224.88705352085483,0.9200430583818076,"# generated using pymatgen data_InHPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02125994 _cell_length_b 4.02125994 _cell_length_c 3.91128652 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHPtRh2 _chemical_formula_sum 'In1 H1 Pt1 Rh2' _cell_volume 63.24758197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.49999990 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.50000000 0.00000000 1 " H2Co,agm002279320,0.2308921265515699,937.1437540137348,413.83307616961946,0.0059136707179227,"# generated using pymatgen data_CoH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79221669 _cell_length_b 2.79221669 _cell_length_c 2.79221669 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH2 _chemical_formula_sum 'Co1 H2' _cell_volume 15.39332211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 -0.25000000 0.75000000 -0.25000000 1 H H2 1 -0.75000000 2.25000000 -0.75000000 1 " HNZr6,agm003766058,0.5116103885424536,314.1047830117415,174.66504278577665,2.3833772209351727,"# generated using pymatgen data_Zr6HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09533979 _cell_length_b 6.09534002 _cell_length_c 6.09533979 _cell_angle_alpha 54.66467535 _cell_angle_beta 54.66466865 _cell_angle_gamma 54.66467535 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6HN _chemical_formula_sum 'Zr6 H1 N1' _cell_volume 140.22707311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76083723 0.08192277 0.40948005 1 Zr Zr1 1 0.08192269 0.40948010 0.76083726 1 Zr Zr2 1 0.59051984 0.23916278 0.91807722 1 Zr Zr3 1 0.91807727 0.59051986 0.23916271 1 Zr Zr4 1 0.23916273 0.91807719 0.59051991 1 Zr Zr5 1 0.40948013 0.76083718 0.08192274 1 H H6 1 0.49999996 0.49999996 0.49999996 1 N N7 1 0.00000000 0.00000000 0.00000000 1 " Ni2MoPt,agm003192786,0.30266106235614,256.58389128923966,232.10407464949225,0.1233763610558726,"# generated using pymatgen data_Ni2MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62002445 _cell_length_b 4.62002445 _cell_length_c 4.62002445 _cell_angle_alpha 67.54940599 _cell_angle_beta 46.29517306 _cell_angle_gamma 46.29517306 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2MoPt _chemical_formula_sum 'Ni2 Mo1 Pt1' _cell_volume 50.66664750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 0.50000014 1 Ni Ni1 1 -0.50000000 0.75000005 0.25000005 1 Mo Mo2 1 0.50000000 0.25000005 -0.24999995 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " Al4ScNb2,agm002196300,0.3142122650223897,291.74649688444856,250.6119070575546,0.1888837555496474,"# generated using pymatgen data_Sc(NbAl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47718754 _cell_length_b 5.47718754 _cell_length_c 5.47718754 _cell_angle_alpha 120.80337656 _cell_angle_beta 75.88001703 _cell_angle_gamma 75.88001703 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(NbAl2)2 _chemical_formula_sum 'Sc1 Nb2 Al4' _cell_volume 122.71701614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.24999975 -0.25000025 1 Nb Nb2 1 -0.50000000 0.74999975 0.24999975 1 Al Al3 1 -0.39542020 0.69770948 0.69770948 1 Al Al4 1 0.39542020 0.30228928 0.30228928 1 Al Al5 1 0.00000000 0.69770948 0.30228928 1 Al Al6 1 0.00000000 0.30228990 -0.30228990 1 " Ti2Hf,agm002190586,0.4741206113346478,250.552399115687,214.65262650902736,2.137126495561988,"# generated using pymatgen data_HfTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63317189 _cell_length_b 4.63317027 _cell_length_c 2.95510653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2 _chemical_formula_sum 'Hf1 Ti2' _cell_volume 54.93642520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.66666672 0.33333345 0.50000000 1 Ti Ti2 1 0.33333351 0.66666701 0.50000000 1 " OCdLa3,agm002561749,0.4456757240706256,157.64264106088814,116.93267872896256,0.8795750174573269,"# generated using pymatgen data_La3CdO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00545705 _cell_length_b 5.00545705 _cell_length_c 5.00545705 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3CdO _chemical_formula_sum 'La3 Cd1 O1' _cell_volume 125.40972566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " NiNb2,agm002168379,0.7023178814017196,226.006958792574,198.4286186637153,7.209797739468597,"# generated using pymatgen data_Nb2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98077655 _cell_length_b 4.98077655 _cell_length_c 4.98077655 _cell_angle_alpha 122.27416720 _cell_angle_beta 76.52539253 _cell_angle_gamma 76.52539253 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ni _chemical_formula_sum 'Nb4 Ni2' _cell_volume 91.49550608 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65779150 -0.15779150 1 Nb Nb1 1 0.18441700 0.15779150 -0.34220850 1 Nb Nb2 1 0.50000000 0.34220799 0.15779099 1 Nb Nb3 1 -0.18441700 0.84220799 0.34220799 1 Ni Ni4 1 0.00000000 0.74999923 0.74999923 1 Ni Ni5 1 0.00000000 0.24999974 0.24999974 1 " LiZn2Rh,agm002695931,0.2571830157074033,242.0688155388855,165.5928929497143,0.0132795742231424,"# generated using pymatgen data_LiZn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19290300 _cell_length_b 4.19290300 _cell_length_c 4.19290300 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn2Rh _chemical_formula_sum 'Li1 Zn2 Rh1' _cell_volume 52.12300516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.75000000 0.75000000 0.75000000 1 Zn Zn2 1 0.25000000 0.25000000 0.25000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " B2C2Lu,agm003204663,0.4555337509928751,624.7145345253621,400.4356048759008,3.3416888016946427,"# generated using pymatgen data_Lu(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30280490 _cell_length_b 5.30280490 _cell_length_c 3.37988058 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(BC)2 _chemical_formula_sum 'Lu2 B4 C4' _cell_volume 95.04136233 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.50000000 0.00000000 1 Lu Lu1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.63555360 0.13555360 0.50000031 1 B B3 1 0.86444640 0.63555360 0.50000031 1 B B4 1 0.36444640 0.86444640 0.50000031 1 B B5 1 0.13555360 0.36444640 0.50000031 1 C C6 1 0.66293150 0.83706850 0.50000031 1 C C7 1 0.83706850 0.33706850 0.50000031 1 C C8 1 0.16293150 0.66293150 0.50000031 1 C C9 1 0.33706850 0.16293150 0.50000031 1 " LiMg2,agm002218944,0.2425143830694119,295.3697645842156,243.88425038219924,0.0081064467656885,"# generated using pymatgen data_LiMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76121030 _cell_length_b 5.76121030 _cell_length_c 5.76121030 _cell_angle_alpha 49.81563719 _cell_angle_beta 34.65160367 _cell_angle_gamma 34.65160367 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2 _chemical_formula_sum 'Li1 Mg2' _cell_volume 61.52695278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.65863407 0.65863407 1 Mg Mg2 1 0.00000000 0.34136567 0.34136567 1 " Zn3Zr4,agm003258780,0.6336483717273216,193.47151939983868,175.125867527064,4.8358752869532085,"# generated using pymatgen data_Zr4Zn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23492575 _cell_length_b 5.23492392 _cell_length_c 5.36324949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Zn3 _chemical_formula_sum 'Zr4 Zn3' _cell_volume 127.28566083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25477344 1 Zr Zr1 1 0.00000000 0.00000000 0.74522646 1 Zr Zr2 1 0.66666672 0.33333345 0.50000000 1 Zr Zr3 1 0.33333351 0.66666701 0.50000000 1 Zn Zn4 1 0.00000012 0.50000023 0.00000000 1 Zn Zn5 1 0.50000012 0.50000023 0.00000000 1 Zn Zn6 1 0.50000000 0.00000000 0.00000000 1 " MnRhHf2,agm001152374,0.1648406835220191,245.8012832295916,217.92544015013172,4.251534711009776e-08,"# generated using pymatgen data_Hf2MnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16796857 _cell_length_b 3.16796857 _cell_length_c 6.34511158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MnRh _chemical_formula_sum 'Hf2 Mn1 Rh1' _cell_volume 63.67969761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76163840 1 Hf Hf1 1 0.00000000 0.00000000 0.23836165 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " Hf2IrZr,subst886961,0.8156027997660859,163.01572159475668,144.85256656678533,7.376159368590397,"# generated using pymatgen data_Hf2ZrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70590447 _cell_length_b 4.70590447 _cell_length_c 4.70590447 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrIr _chemical_formula_sum 'Hf2 Zr1 Ir1' _cell_volume 73.69097835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Hf Hf2 1 0.75000000 0.75000000 0.75000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 " Sn2Zr6,subst52283,0.9546341200998392,161.03018147955328,135.90963793643985,9.328261550839972,"# generated using pymatgen data_Zr3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56982944 _cell_length_b 5.56982944 _cell_length_c 5.56984088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Sn _chemical_formula_sum 'Zr6 Sn2' _cell_volume 172.79317348 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000195 0.00000000 1 Zr Zr1 1 0.50000000 0.74999805 0.00000000 1 Zr Zr2 1 0.24999905 0.00000000 0.50000000 1 Zr Zr3 1 0.75000095 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.24999900 1 Zr Zr5 1 0.00000000 0.50000000 0.75000100 1 Sn Sn6 1 0.50000000 0.50000000 0.50000000 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " NZr,subst4952,0.7512899519928924,478.36930198225787,376.7981733166148,16.130927141293736,"# generated using pymatgen data_ZrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22266924 _cell_length_b 3.22266924 _cell_length_c 3.22266924 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrN _chemical_formula_sum 'Zr1 N1' _cell_volume 23.66640018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 N N1 1 0.50000000 0.50000000 0.50000000 1 " MgScSn2,agm002375703,0.4057148701414338,183.37592706114617,155.968848626217,0.7206352540964653,"# generated using pymatgen data_MgScSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48880016 _cell_length_b 5.48880016 _cell_length_c 5.48880016 _cell_angle_alpha 69.54009937 _cell_angle_beta 47.56325195 _cell_angle_gamma 47.56325195 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScSn2 _chemical_formula_sum 'Mg1 Sc1 Sn2' _cell_volume 88.35370774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 0.50000020 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 0.50000000 0.25000029 0.75000029 1 Sn Sn3 1 0.50000000 0.75000029 0.25000029 1 " AlGaRh2,agm001197043,0.1882304090406266,249.958216542412,215.1438010841881,1.7606457392910653e-05,"# generated using pymatgen data_AlGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21872347 _cell_length_b 4.21872347 _cell_length_c 2.98127907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaRh2 _chemical_formula_sum 'Al1 Ga1 Rh2' _cell_volume 53.05969506 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Ga Ga1 1 0.50000000 0.50000000 0.50000028 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " MnTa2Re,agm003192774,0.151464224526613,280.5846502397238,251.8060554704985,9.165652362743951e-11,"# generated using pymatgen data_Ta2MnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10673642 _cell_length_b 3.10673642 _cell_length_c 6.19823740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnRe _chemical_formula_sum 'Ta2 Mn1 Re1' _cell_volume 59.82421699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75773807 1 Ta Ta1 1 0.00000000 0.00000000 0.24226188 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.49999995 1 " TiTaWRe,agm001293946,0.3658766136457306,251.3814298505372,211.74260730255068,0.5197180387560053,"# generated using pymatgen data_TaTiReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45510625 _cell_length_b 4.45510625 _cell_length_c 4.45510625 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiReW _chemical_formula_sum 'Ta1 Ti1 Re1 W1' _cell_volume 62.52579197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " Ir2Nb4Ti6,subst484211,0.4726838170349932,265.17191896074087,228.08129116899445,2.2409176635303965,"# generated using pymatgen data_Ti3Nb2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31735849 _cell_length_b 5.31735849 _cell_length_c 8.05001300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Nb2Ir _chemical_formula_sum 'Ti6 Nb4 Ir2' _cell_volume 197.11473723 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83017676 0.16982324 0.25000000 1 Ti Ti1 1 0.83017676 0.66035451 0.25000000 1 Ti Ti2 1 0.33964549 0.16982324 0.25000000 1 Ti Ti3 1 0.16982324 0.83017676 0.75000000 1 Ti Ti4 1 0.16982324 0.33964549 0.75000000 1 Ti Ti5 1 0.66035451 0.83017676 0.75000000 1 Nb Nb6 1 0.33333300 0.66666700 0.43989864 1 Nb Nb7 1 0.66666700 0.33333300 0.56010136 1 Nb Nb8 1 0.66666700 0.33333300 0.93989864 1 Nb Nb9 1 0.33333300 0.66666700 0.06010136 1 Ir Ir10 1 0.00000000 0.00000000 0.50000000 1 Ir Ir11 1 1.00000000 1.00000000 1.00000000 1 " LiMgNiZn,agm001355889,0.257479430452106,271.8909715292988,200.04884850638825,0.0162992283011194,"# generated using pymatgen data_LiMgZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23815616 _cell_length_b 4.23815616 _cell_length_c 4.23815616 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgZnNi _chemical_formula_sum 'Li1 Mg1 Zn1 Ni1' _cell_volume 53.82894466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " ScY,agm003165808,0.6052547525961547,168.3858873871159,147.8246716314952,3.571242525401728,"# generated using pymatgen data_YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83503784 _cell_length_b 5.83503784 _cell_length_c 5.83503784 _cell_angle_alpha 70.65597729 _cell_angle_beta 48.27011318 _cell_angle_gamma 48.27011318 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc _chemical_formula_sum 'Y2 Sc2' _cell_volume 108.39637673 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 0.49999985 1 Y Y1 1 0.50000000 0.24999975 0.74999975 1 Sc Sc2 1 0.50000000 0.74999975 0.24999975 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " H6PdBa2Au,agm004930481,0.4202977581938099,884.3595063185429,262.4208439886572,1.470963401606786,"# generated using pymatgen data_Ba2H6PdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67230082 _cell_length_b 5.67230082 _cell_length_c 5.67230082 _cell_angle_alpha 92.65448251 _cell_angle_beta 61.52054820 _cell_angle_gamma 61.52054820 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2H6PdAu _chemical_formula_sum 'Ba2 H6 Pd1 Au1' _cell_volume 131.86431942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.75000044 0.25000044 1 Ba Ba1 1 0.50000000 0.25000044 0.75000044 1 H H2 1 0.00000000 0.21293940 0.78706120 1 H H3 1 0.42587820 0.78706149 0.78706149 1 H H4 1 0.00000000 0.27446595 0.27446595 1 H H5 1 0.00000000 0.72553464 0.72553464 1 H H6 1 0.57412180 0.21293940 0.21293940 1 H H7 1 0.00000000 0.78706120 0.21293940 1 Pd Pd8 1 0.00000000 0.00000000 0.00000000 1 Au Au9 1 0.00000000 0.50000030 0.50000030 1 " CPV2,agm003264049,0.3460098542198703,495.3040763545429,418.83778543852975,0.6933430313343176,"# generated using pymatgen data_V2PC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03713744 _cell_length_b 3.03713638 _cell_length_c 10.80064084 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2PC _chemical_formula_sum 'V4 P2 C2' _cell_volume 86.27974367 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.40172797 1 V V1 1 0.66666672 0.33333345 0.90172794 1 V V2 1 0.66666672 0.33333345 0.59827194 1 V V3 1 0.33333351 0.66666701 0.09827200 1 P P4 1 0.33333351 0.66666701 0.74999996 1 P P5 1 0.66666672 0.33333345 0.24999999 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.49999997 1 " HYLu3,agm001106456,0.4116514427233209,194.01189445684847,138.14144502888007,0.692589543759189,"# generated using pymatgen data_YLu3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80110945 _cell_length_b 4.80110945 _cell_length_c 4.80110945 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLu3H _chemical_formula_sum 'Y1 Lu3 H1' _cell_volume 110.66870296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Lu Lu1 1 0.00000000 0.50000000 0.00000000 1 Lu Lu2 1 0.00000000 0.00000000 0.50000000 1 Lu Lu3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " CrNb2Ru,agm001121609,0.3126193879291645,292.6408789784636,264.36279512102874,0.1902608196852526,"# generated using pymatgen data_Nb2CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09259733 _cell_length_b 3.09259733 _cell_length_c 6.22609117 _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 59.54732131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76003018 1 Nb Nb1 1 0.00000000 0.00000000 0.23996962 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999990 1 " BeTi2Hf,agm001116421,0.7240726210266898,237.56385673733016,185.8198256377704,7.298729352870611,"# generated using pymatgen data_HfTi2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98880716 _cell_length_b 2.98880716 _cell_length_c 7.07584852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Be _chemical_formula_sum 'Hf1 Ti2 Be1' _cell_volume 63.20833015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79369528 1 Ti Ti2 1 0.00000000 0.00000000 0.20630459 1 Be Be3 1 0.50000000 0.50000000 0.00000000 1 " BeSiTi,agm002138789,0.1614456405366545,484.8009643317216,374.0334132221475,1.9799066438404367e-08,"# generated using pymatgen data_TiBeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66562269 _cell_length_b 3.66562141 _cell_length_c 6.37027674 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeSi _chemical_formula_sum 'Ti2 Be2 Si2' _cell_volume 74.12833570 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999988 1 Be Be2 1 0.66666672 0.33333345 0.74999980 1 Be Be3 1 0.33333351 0.66666701 0.24999991 1 Si Si4 1 0.66666672 0.33333345 0.24999991 1 Si Si5 1 0.33333351 0.66666701 0.74999980 1 " MgVRh2,agm002696992,0.5684311439312976,209.46827515758,182.50373858297732,3.614825687473444,"# generated using pymatgen data_MgVRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27064887 _cell_length_b 4.27064887 _cell_length_c 4.27064887 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVRh2 _chemical_formula_sum 'Mg1 V1 Rh2' _cell_volume 55.07653345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 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 " NSc2TiIn,agm001614593,0.2728969299323891,346.38164555015464,275.0605634430344,0.0476603051384947,"# generated using pymatgen data_Sc2TiInN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40747993 _cell_length_b 4.40747993 _cell_length_c 4.16747061 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TiInN _chemical_formula_sum 'Sc2 Ti1 In1 N1' _cell_volume 80.95678098 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.00000000 0.00000000 0.49999979 1 In In3 1 0.50000000 0.50000000 0.49999979 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " BeSiFeCo,agm001307404,0.1740774920574856,413.3446098027489,361.47457728776646,1.2626309478257016e-06,"# generated using pymatgen data_BeFeCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75758876 _cell_length_b 3.75758876 _cell_length_c 3.75758876 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeFeCoSi _chemical_formula_sum 'Be1 Fe1 Co1 Si1' _cell_volume 37.51567330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Fe Fe1 1 -0.50000000 1.50000000 -0.50000000 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 -0.25000000 0.75000000 -0.25000000 1 " LiAlZn2,agm003169103,0.3685218842883211,288.280949611081,219.68061842985185,0.5661066630706681,"# generated using pymatgen data_LiAlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70792642 _cell_length_b 4.70792642 _cell_length_c 4.70792642 _cell_angle_alpha 70.92842695 _cell_angle_beta 48.44225694 _cell_angle_gamma 48.44225694 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlZn2 _chemical_formula_sum 'Li1 Al1 Zn2' _cell_volume 57.21967396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 0.50000015 1 Al Al1 1 0.50000000 0.75000025 0.25000025 1 Zn Zn2 1 0.50000000 0.25000025 0.75000025 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " GaNb6W,agm003766885,0.5205256420929635,235.53404048411565,213.97838127617885,3.1034141356322693,"# generated using pymatgen data_Nb6GaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14485662 _cell_length_b 5.14485662 _cell_length_c 5.14485662 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GaW _chemical_formula_sum 'Nb6 Ga1 W1' _cell_volume 136.18203731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24550610 1 Nb Nb1 1 0.75449390 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24550610 0.00000000 1 Nb Nb3 1 0.24550610 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75449390 1 Nb Nb5 1 0.50000000 0.75449390 0.00000000 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 W W7 1 0.00000000 0.00000000 0.00000000 1 " Sc4Tc8,subst1505471,1.1662404377174422,192.10222512333056,153.40263366327488,14.405829266968135,"# generated using pymatgen data_ScTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18189989 _cell_length_b 5.18189988 _cell_length_c 8.49208077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTc2 _chemical_formula_sum 'Sc4 Tc8' _cell_volume 197.47984794 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.06258302 1 Sc Sc1 1 0.33333300 0.66666700 0.43741698 1 Sc Sc2 1 0.66666700 0.33333300 0.56258302 1 Sc Sc3 1 0.66666700 0.33333300 0.93741698 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Tc Tc5 1 0.00000000 0.00000000 0.50000000 1 Tc Tc6 1 0.17200281 0.34400561 0.75000000 1 Tc Tc7 1 0.17200281 0.82799719 0.75000000 1 Tc Tc8 1 0.34400561 0.17200281 0.25000000 1 Tc Tc9 1 0.65599439 0.82799719 0.75000000 1 Tc Tc10 1 0.82799719 0.17200281 0.25000000 1 Tc Tc11 1 0.82799719 0.65599439 0.25000000 1 " HY3Lu,agm001106374,0.4989043855460766,178.45575330461253,142.71397831032,1.7592318230135473,"# generated using pymatgen data_Y3LuH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90694966 _cell_length_b 4.90694966 _cell_length_c 4.90694966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3LuH _chemical_formula_sum 'Y3 Lu1 H1' _cell_volume 118.15029396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.00000000 0.50000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Lu Lu3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " RuHf2Re,agm002181151,0.2828418805333657,216.24420992380917,204.51656755561413,0.0537115216000632,"# generated using pymatgen data_Hf2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56103348 _cell_length_b 4.56103348 _cell_length_c 4.56103348 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ReRu _chemical_formula_sum 'Hf2 Re1 Ru1' _cell_volume 67.09262473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.25000000 0.25000000 0.25000000 1 Hf Hf1 1 0.75000000 0.75000000 0.75000000 1 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " TiTa2Re,agm002245060,0.5421544379008747,232.5397771179549,196.72732017148283,3.315414125726884,"# generated using pymatgen data_Ta2TiRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50640400 _cell_length_b 4.50640400 _cell_length_c 4.50640400 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiRe _chemical_formula_sum 'Ta2 Ti1 Re1' _cell_volume 64.71059186 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 -0.50000000 1.50000000 -0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " P2Fe2Sr,agm002939665,0.2119297849338604,358.4456817282909,278.1228289758714,0.0006710650982003,"# generated using pymatgen data_Sr(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12784862 _cell_length_b 6.12784862 _cell_length_c 6.12784862 _cell_angle_alpha 51.69756436 _cell_angle_beta 35.91323247 _cell_angle_gamma 35.91323247 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(FeP)2 _chemical_formula_sum 'Sr1 Fe2 P2' _cell_volume 78.72984600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.50000000 0.75000007 0.25000007 1 Fe Fe2 1 0.50000000 0.25000007 0.75000007 1 P P3 1 0.00000000 0.65262122 0.65262122 1 P P4 1 0.00000000 0.34737888 0.34737888 1 " HGaMo,agm001277190,0.2790291431105328,472.77480359436566,244.60286649861257,0.055160199519249,"# generated using pymatgen data_GaMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12314515 _cell_length_b 3.12314405 _cell_length_c 3.93173055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMoH _chemical_formula_sum 'Ga1 Mo1 H1' _cell_volume 33.21226634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.70039670 1 Mo Mo1 1 0.66666672 0.33333345 0.21096568 1 H H2 1 0.00000000 0.00000000 0.08863795 1 " AlNbPd2,agm001148079,0.5451602098448319,201.9978640065929,181.69720668968367,3.118356144507884,"# generated using pymatgen data_NbAlPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84565626 _cell_length_b 2.84565626 _cell_length_c 7.33326472 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlPd2 _chemical_formula_sum 'Nb1 Al1 Pd2' _cell_volume 59.38301434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.77957034 1 Pd Pd3 1 0.00000000 0.00000000 0.22042947 1 " HCr2Os,agm005113273,0.6764170904667223,391.6770724998216,275.21060666852946,9.13530820754557,"# generated using pymatgen data_Cr2HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52152033 _cell_length_b 6.52152060 _cell_length_c 6.52152033 _cell_angle_alpha 23.47980913 _cell_angle_beta 23.47979167 _cell_angle_gamma 23.47980913 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HOs _chemical_formula_sum 'Cr2 H1 Os1' _cell_volume 38.66380126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94345523 0.94345523 0.94345523 1 Cr Cr1 1 0.72474908 0.72474908 0.72474908 1 H H2 1 0.33184422 0.33184422 0.33184422 1 Os Os3 1 0.50029945 0.50029945 0.50029945 1 " Mo2OsPt,agm003192791,0.4371162525990662,235.60334092251483,215.50259927970177,1.471541864324229,"# generated using pymatgen data_Mo2OsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75687603 _cell_length_b 4.75687603 _cell_length_c 4.75687603 _cell_angle_alpha 70.80641206 _cell_angle_beta 48.36518503 _cell_angle_gamma 48.36518503 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2OsPt _chemical_formula_sum 'Mo2 Os1 Pt1' _cell_volume 58.89129971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999990 0.24999990 1 Mo Mo1 1 0.50000000 0.24999990 -0.25000010 1 Os Os2 1 0.00000000 0.49999975 0.49999975 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " AlMoOs,agm003161515,0.3690469471220303,271.5213755033925,222.3255771221196,0.5780427783063747,"# generated using pymatgen data_AlMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31766942 _cell_length_b 5.31766942 _cell_length_c 5.31766942 _cell_angle_alpha 46.22862008 _cell_angle_beta 32.23244486 _cell_angle_gamma 32.23244486 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlMoOs _chemical_formula_sum 'Al1 Mo1 Os1' _cell_volume 42.62638386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00601548 0.00601548 1 Mo Mo1 1 0.00000000 0.32936528 0.32936528 1 Os Os2 1 0.00000000 0.66461912 0.66461912 1 " B2Y,agm003161130,0.3743296618309469,603.6252403146628,477.72818525835015,1.3629088586771836,"# generated using pymatgen data_YB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27501265 _cell_length_b 3.27501151 _cell_length_c 3.82412093 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YB2 _chemical_formula_sum 'Y1 B2' _cell_volume 35.52123123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.33333351 0.66666701 0.49999991 1 B B2 1 0.66666672 0.33333345 0.49999991 1 " Nb6PdPt,subst33865,1.1808321656210827,179.0629079952973,146.0217499051797,13.93022245164176,"# generated using pymatgen data_Nb6PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13417498 _cell_length_b 5.13417498 _cell_length_c 5.13417498 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6PdPt _chemical_formula_sum 'Nb6 Pd1 Pt1' _cell_volume 135.33558323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75122888 1 Nb Nb1 1 0.50000000 0.24877112 0.00000000 1 Nb Nb2 1 0.75122888 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24877112 1 Nb Nb4 1 0.50000000 0.75122888 0.00000000 1 Nb Nb5 1 0.24877112 0.00000000 0.50000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " ZnZrRh2,agm003178782,0.1676594202371856,215.90299967127856,184.0667980670996,9.501519594086024e-08,"# generated using pymatgen data_ZrZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21321005 _cell_length_b 3.21321005 _cell_length_c 5.88616702 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnRh2 _chemical_formula_sum 'Zr1 Zn1 Rh2' _cell_volume 60.77301939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.76212734 1 Rh Rh3 1 0.00000000 0.00000000 0.23787255 1 " Sc2PdPt,agm002732996,0.425157412571693,170.7007025017904,119.0460839048176,0.7085750881031639,"# generated using pymatgen data_Sc2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60943316 _cell_length_b 4.60943316 _cell_length_c 4.60943316 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PdPt _chemical_formula_sum 'Sc2 Pd1 Pt1' _cell_volume 69.25124207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 0.50000000 0.50000000 0.50000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " NV2Pt,agm001931590,0.4233503424465704,415.4935704671196,269.5988653212591,1.5701450564824746,"# generated using pymatgen data_V2PtN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67075054 _cell_length_b 6.67075150 _cell_length_c 6.67075054 _cell_angle_alpha 24.69279439 _cell_angle_beta 24.69273706 _cell_angle_gamma 24.69279439 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2PtN _chemical_formula_sum 'V2 Pt1 N1' _cell_volume 45.55741729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22084941 0.22084941 0.22084941 1 V V1 1 0.77915069 0.77915069 0.77915069 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000003 0.50000003 0.50000003 1 " LiBeSiPt,agm001295565,0.4887936850136243,389.03039445693867,259.07089156359183,2.9428173312724266,"# generated using pymatgen data_LiBeSiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03697982 _cell_length_b 4.03697982 _cell_length_c 4.03697982 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeSiPt _chemical_formula_sum 'Li1 Be1 Si1 Pt1' _cell_volume 46.52161010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.50000000 1.50000000 -0.50000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " MgAlNi2,agm003269260,0.1988056771472043,277.5742705686988,221.46551873258275,0.0001017077272763,"# generated using pymatgen data_MgAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85407335 _cell_length_b 2.85407335 _cell_length_c 6.25023798 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlNi2 _chemical_formula_sum 'Mg1 Al1 Ni2' _cell_volume 50.91278037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.50000000 1 Ni Ni2 1 0.00000000 0.00000000 0.27838896 1 Ni Ni3 1 0.00000000 0.00000000 0.72161109 1 " Be2ZnPt3,agm003436094,0.2250610309222782,358.13637130362247,209.95672059573104,0.0018448525640813,"# generated using pymatgen data_Be2ZnPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76684325 _cell_length_b 2.76684325 _cell_length_c 9.52499347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2ZnPt3 _chemical_formula_sum 'Be2 Zn1 Pt3' _cell_volume 72.91784052 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84364757 1 Be Be1 1 0.50000000 0.50000000 0.15635246 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 0.00000000 0.00000000 0.69612273 1 Pt Pt5 1 0.00000000 0.00000000 0.30387730 1 " Al2ScGe,agm001196460,0.4735982558037629,259.223820052035,208.31711952041655,2.0659695570916026,"# generated using pymatgen data_ScAl2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01051658 _cell_length_b 4.01051658 _cell_length_c 4.21075366 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Ge _chemical_formula_sum 'Sc1 Al2 Ge1' _cell_volume 67.72678619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Ge Ge3 1 0.50000000 0.50000000 0.50000019 1 " NbRu2Hf,agm002166899,0.8388540967517987,198.39502933114755,184.21154494844563,9.904578246551456,"# generated using pymatgen data_HfNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48794359 _cell_length_b 4.48794359 _cell_length_c 4.48794359 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbRu2 _chemical_formula_sum 'Hf1 Nb1 Ru2' _cell_volume 63.91858768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " MnMoTa2,agm002162434,0.2348570365919522,281.82660176118344,252.00086143294763,0.0048826958089465,"# generated using pymatgen data_Ta2MnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40818685 _cell_length_b 4.40818685 _cell_length_c 4.40818685 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnMo _chemical_formula_sum 'Ta2 Mn1 Mo1' _cell_volume 60.57103377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.25000000 0.75000000 -0.25000000 1 Mn Mn2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " Be2Ta,agm003196344,0.5133930295183265,408.67472186264985,265.2295989234914,3.665933021554415,"# generated using pymatgen data_TaBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57700406 _cell_length_b 4.57700406 _cell_length_c 4.57700406 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe2 _chemical_formula_sum 'Ta2 Be4' _cell_volume 67.79987529 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.75000000 2.25000000 -0.75000000 1 Be Be2 1 -0.12500000 0.37500000 -0.12500000 1 Be Be3 1 -0.12500000 0.87500000 -0.12500000 1 Be Be4 1 -0.62500000 0.87500000 -0.12500000 1 Be Be5 1 -0.12500000 0.87500000 -0.62500000 1 " NiY2Ru3,agm003202223,0.4867836079756824,203.4619790916523,183.01082292554827,2.036352821460347,"# generated using pymatgen data_Y2NiRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23291253 _cell_length_b 5.23291355 _cell_length_c 5.23291253 _cell_angle_alpha 59.32911769 _cell_angle_beta 59.32908509 _cell_angle_gamma 59.32911769 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2NiRu3 _chemical_formula_sum 'Y2 Ni1 Ru3' _cell_volume 99.77714648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12330322 0.12330322 0.12330322 1 Y Y1 1 0.87669674 0.87669674 0.87669674 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.49999980 0.50000008 1.00000000 1 Ru Ru4 1 0.49999994 0.00000012 0.49999994 1 Ru Ru5 1 -0.00000004 0.49999988 0.50000016 1 " La4Mg2,subst50981,1.4718803203671236,91.5515817897289,75.3010037776358,9.448002946650538,"# generated using pymatgen data_La2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05439197 _cell_length_b 6.06279885 _cell_length_c 6.00505524 _cell_angle_alpha 79.23672893 _cell_angle_beta 117.91077217 _cell_angle_gamma 80.01759158 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Mg _chemical_formula_sum 'La4 Mg2' _cell_volume 182.52119122 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.57044115 0.74801432 0.43115527 1 La La1 1 0.42955885 0.25198568 0.56884473 1 La La2 1 0.24336399 0.74565968 0.75545430 1 La La3 1 0.75663601 0.25434032 0.24454570 1 Mg Mg4 1 0.08712281 0.24660300 -0.08696355 1 Mg Mg5 1 0.91287719 0.75339700 0.08696355 1 " Ta8Zr4,subst2159325,0.7074717274077243,155.33243691585744,132.9796616542772,4.9241625044255874,"# generated using pymatgen data_ZrTa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52384258 _cell_length_b 5.52384258 _cell_length_c 8.87790647 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTa2 _chemical_formula_sum 'Zr4 Ta8' _cell_volume 234.59771836 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.06355204 1 Zr Zr1 1 0.66666700 0.33333300 0.56355204 1 Zr Zr2 1 0.66666700 0.33333300 0.93644796 1 Zr Zr3 1 0.33333300 0.66666700 0.43644796 1 Ta Ta4 1 0.00000000 0.00000000 0.00000000 1 Ta Ta5 1 0.00000000 0.00000000 0.50000000 1 Ta Ta6 1 0.82940657 0.65881415 0.25000000 1 Ta Ta7 1 0.17059343 0.34118585 0.75000000 1 Ta Ta8 1 0.34118485 0.17059243 0.25000000 1 Ta Ta9 1 0.82940657 0.17059243 0.25000000 1 Ta Ta10 1 0.17059343 0.82940757 0.75000000 1 Ta Ta11 1 0.65881515 0.82940757 0.75000000 1 " ScTc2W,agm003192991,0.3035701299229714,268.4871896532509,244.0677893924514,0.1335386979021415,"# generated using pymatgen data_ScTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12268741 _cell_length_b 3.12268741 _cell_length_c 6.39990725 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTc2W _chemical_formula_sum 'Sc1 Tc2 W1' _cell_volume 62.40662603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Tc Tc1 1 0.00000000 0.00000000 0.76672543 1 Tc Tc2 1 0.00000000 0.00000000 0.23327447 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " MoTa3,agm003165309,0.6297630175833104,199.1134739133541,171.6365670506176,4.663770311827251,"# generated using pymatgen data_Ta3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57483865 _cell_length_b 4.57483865 _cell_length_c 4.57483865 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Mo _chemical_formula_sum 'Ta3 Mo1' _cell_volume 67.70369126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ta Ta1 1 0.50000000 0.50000000 0.50000000 1 Ta Ta2 1 0.75000000 0.75000000 0.75000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " PCoLu,agm002305371,0.6356594914972798,239.9009657901321,177.97744779130656,4.982606870540983,"# generated using pymatgen data_LuCoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76756074 _cell_length_b 3.76755943 _cell_length_c 3.79077645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCoP _chemical_formula_sum 'Lu1 Co1 P1' _cell_volume 46.59927180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.33333351 0.66666701 0.50000020 1 P P2 1 0.66666672 0.33333345 0.50000020 1 " Nb3MoRu2,agm003436295,1.162826491412106,174.1564323290979,147.03140424655123,13.693086975165514,"# generated using pymatgen data_Nb3MoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16822893 _cell_length_b 3.16822893 _cell_length_c 9.43496673 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3MoRu2 _chemical_formula_sum 'Nb3 Mo1 Ru2' _cell_volume 94.70512528 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.66373901 1 Nb Nb2 1 0.00000000 0.00000000 0.33626105 1 Mo Mo3 1 0.50000000 0.50000000 0.50000003 1 Ru Ru4 1 0.50000000 0.50000000 0.83844151 1 Ru Ru5 1 0.50000000 0.50000000 0.16155855 1 " BeSiCa,agm002040055,0.3299255600317061,445.2606952424262,342.23894361200826,0.3915511440468367,"# generated using pymatgen data_CaBeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87920761 _cell_length_b 3.87920625 _cell_length_c 4.26641848 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBeSi _chemical_formula_sum 'Ca1 Be1 Si1' _cell_volume 55.60065746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.00000000 1 Be Be1 1 0.33333351 0.66666701 0.50000000 1 Si Si2 1 0.00000000 0.00000000 0.50000000 1 " LiMgScAg,agm001350097,0.3451654983390925,263.88419318414896,196.39199897562165,0.3195048745313891,"# generated using pymatgen data_LiMgScAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71233023 _cell_length_b 4.71233023 _cell_length_c 4.71233023 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgScAg _chemical_formula_sum 'Li1 Mg1 Sc1 Ag1' _cell_volume 73.99325888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 -0.50000000 1.50000000 -0.50000000 1 Ag Ag3 1 -0.75000000 2.25000000 -0.75000000 1 " Ni3Mo,agm003186117,0.2876772183428788,283.9996365416097,261.511203289131,0.0827476015560832,"# generated using pymatgen data_Ni3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43441846 _cell_length_b 4.43441846 _cell_length_c 4.43441846 _cell_angle_alpha 68.65911277 _cell_angle_beta 47.00316148 _cell_angle_gamma 47.00316148 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3Mo _chemical_formula_sum 'Ni3 Mo1' _cell_volume 45.80398907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000010 0.25000010 1 Ni Ni1 1 0.00000000 0.50000019 0.50000019 1 Ni Ni2 1 0.50000000 0.25000010 -0.24999990 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " LiAl3,agm003187614,0.4153835693192445,335.4912783470048,295.7499970720008,1.553998322998053,"# generated using pymatgen data_LiAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91004470 _cell_length_b 4.91004470 _cell_length_c 4.91004470 _cell_angle_alpha 70.33638968 _cell_angle_beta 48.06796390 _cell_angle_gamma 48.06796390 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl3 _chemical_formula_sum 'Li1 Al3' _cell_volume 64.20488991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.24999995 -0.25000005 1 Al Al2 1 0.00000000 0.49999990 0.49999990 1 Al Al3 1 -0.50000000 0.74999995 0.24999995 1 " CV2Ga,agm002140651,0.2429221683540612,500.9072960261343,375.6967935054727,0.0128335956040486,"# generated using pymatgen data_V2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89926138 _cell_length_b 2.89926037 _cell_length_c 12.73341682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GaC _chemical_formula_sum 'V4 Ga2 C2' _cell_volume 92.69368040 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91399444 1 V V1 1 0.66666672 0.33333345 0.58600574 1 V V2 1 0.33333351 0.66666701 0.41399439 1 V V3 1 0.33333351 0.66666701 0.08600568 1 Ga Ga4 1 0.66666672 0.33333345 0.25000002 1 Ga Ga5 1 0.33333351 0.66666701 0.75000009 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000007 1 " CMo,agm003157791,0.1808788486139462,624.8767611736378,502.6022978436105,9.287151996516736e-06,"# generated using pymatgen data_MoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89336211 _cell_length_b 2.89336110 _cell_length_c 2.80791824 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoC _chemical_formula_sum 'Mo1 C1' _cell_volume 20.35731363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.49999990 1 C C1 1 0.00000000 0.00000000 0.00000000 1 " TcRh2W,agm003184398,0.4689490689235001,242.09421499254387,225.2978162562131,2.134963940559601,"# generated using pymatgen data_TcRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80223773 _cell_length_b 3.80223773 _cell_length_c 3.88823674 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRh2W _chemical_formula_sum 'Tc1 Rh2 W1' _cell_volume 56.21228418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Rh Rh1 1 0.00000000 0.50000000 0.00000000 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.49999990 1 " LiCoZnSn,agm002283559,0.2900238673486644,218.97010517793987,173.29146850274475,0.059857978273127,"# generated using pymatgen data_LiZnCoSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26406022 _cell_length_b 4.26406022 _cell_length_c 4.26406022 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnCoSn _chemical_formula_sum 'Li1 Zn1 Co1 Sn1' _cell_volume 54.82201460 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 1.00000000 0.00000000 1.00000000 1 Sn Sn3 1 0.75000000 0.75000000 0.75000000 1 " HCuMo2Tc,subst1600579,0.7832210356351513,393.4147300624167,230.0101891301236,10.860383389509463,"# generated using pymatgen data_CuTcMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92673047 _cell_length_b 3.92673047 _cell_length_c 3.75851781 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTcMo2H _chemical_formula_sum 'Tc1 Cu1 Mo2 H1' _cell_volume 57.95338357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 Cu Cu4 1 0.00000000 0.00000000 0.50000000 1 " MgMoRh2,agm003186595,0.5732697240385917,199.3644291294364,174.43050593650395,3.552267046759832,"# generated using pymatgen data_MgMoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84319929 _cell_length_b 2.84319929 _cell_length_c 7.21391877 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMoRh2 _chemical_formula_sum 'Mg1 Mo1 Rh2' _cell_volume 58.31574812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.49999996 1 Rh Rh2 1 0.00000000 0.00000000 0.74293319 1 Rh Rh3 1 0.00000000 0.00000000 0.25706673 1 " GaNbPt,agm003154940,0.2834247411904065,194.45957943371715,156.9142128500256,0.0422076903025981,"# generated using pymatgen data_NbGaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80063518 _cell_length_b 5.80063518 _cell_length_c 5.80063518 _cell_angle_alpha 41.69986691 _cell_angle_beta 29.15324857 _cell_angle_gamma 29.15324857 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaPt _chemical_formula_sum 'Nb1 Ga1 Pt1' _cell_volume 46.21168910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00294329 0.00294329 1 Ga Ga1 1 0.00000000 0.67268830 0.67268830 1 Pt Pt2 1 0.00000000 0.32436847 0.32436847 1 " Ru3W,agm001280568,0.5611119192796791,241.5702888737597,227.65058533717595,4.309285774985345,"# generated using pymatgen data_Ru3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69342835 _cell_length_b 4.69342835 _cell_length_c 4.69342835 _cell_angle_alpha 70.07017814 _cell_angle_beta 47.89939473 _cell_angle_gamma 47.89939473 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru3W _chemical_formula_sum 'Ru3 W1' _cell_volume 55.79824443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 0.75000005 1 Ru Ru1 1 0.50000000 0.75000005 0.25000005 1 Ru Ru2 1 0.00000000 0.50000000 0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " AlMnOs,agm003158776,0.2649557748922233,324.8648293107795,268.95120377142973,0.0321700138797082,"# generated using pymatgen data_MnAlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08625193 _cell_length_b 5.08625193 _cell_length_c 5.08625193 _cell_angle_alpha 46.23034338 _cell_angle_beta 32.23361143 _cell_angle_gamma 32.23361143 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlOs _chemical_formula_sum 'Mn1 Al1 Os1' _cell_volume 37.30232514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33306124 0.33306124 1 Al Al1 1 0.00000000 0.99360037 0.99360037 1 Os Os2 1 0.00000000 0.67333785 0.67333785 1 " Zr6InTl,agm003768203,0.3992028254560787,191.81530511359716,172.74856738170027,0.7277468656443161,"# generated using pymatgen data_Zr6TlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23155588 _cell_length_b 6.23155370 _cell_length_c 5.16896967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6TlIn _chemical_formula_sum 'Zr6 Tl1 In1' _cell_volume 173.83106875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00309704 0.50154869 0.00000000 1 Zr Zr1 1 0.49845178 0.99690355 0.00000000 1 Zr Zr2 1 0.49845164 0.50154869 0.00000000 1 Zr Zr3 1 0.33115389 0.16557698 0.50000000 1 Zr Zr4 1 0.83442320 0.66884640 0.50000000 1 Zr Zr5 1 0.83442309 0.16557698 0.50000000 1 Tl Tl6 1 0.00000000 0.00000000 0.00000000 1 In In7 1 0.33333351 0.66666701 0.50000000 1 " VNi3,agm003188084,0.209852960323135,314.24108321020395,294.708204935432,0.0005621544568681,"# generated using pymatgen data_VNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32195162 _cell_length_b 4.32195162 _cell_length_c 4.32195162 _cell_angle_alpha 69.45081233 _cell_angle_beta 47.50656802 _cell_angle_gamma 47.50656802 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNi3 _chemical_formula_sum 'V1 Ni3' _cell_volume 43.06171232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.50000000 0.75000010 0.25000010 1 Ni Ni2 1 0.50000000 0.25000010 -0.24999990 1 Ni Ni3 1 0.00000000 0.50000020 0.50000020 1 " MgAl2Sc3,agm003438873,0.2704599103111477,260.1745210958073,213.56041559998755,0.0331493813085396,"# generated using pymatgen data_MgSc3Al2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39914493 _cell_length_b 3.39914493 _cell_length_c 10.35566158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc3Al2 _chemical_formula_sum 'Mg1 Sc3 Al2' _cell_volume 119.65124241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.00000000 0.00000000 0.68067541 1 Sc Sc3 1 0.00000000 0.00000000 0.31932459 1 Al Al4 1 0.50000000 0.50000000 0.83855011 1 Al Al5 1 0.50000000 0.50000000 0.16144986 1 " Al4ScV2,agm002134198,0.2458224210911681,341.61729449551166,303.6166671089249,0.0125047106923769,"# generated using pymatgen data_Sc(Al2V)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29179690 _cell_length_b 5.29179690 _cell_length_c 5.29179690 _cell_angle_alpha 122.40351472 _cell_angle_beta 76.58157546 _cell_angle_gamma 76.58157546 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(Al2V)2 _chemical_formula_sum 'Sc1 Al4 V2' _cell_volume 109.63953711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.39755520 0.69877799 0.69877799 1 Al Al2 1 0.39755520 0.30122279 0.30122279 1 Al Al3 1 0.00000000 0.69877799 0.30122279 1 Al Al4 1 0.00000000 0.30122240 -0.30122240 1 V V5 1 0.50000000 0.25000013 -0.24999987 1 V V6 1 -0.50000000 0.75000013 0.25000013 1 " Nb2WRe,agm001216909,0.2178145246692626,261.23906958114463,240.4152310470297,0.0010742455457982,"# generated using pymatgen data_Nb2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51174107 _cell_length_b 4.51174107 _cell_length_c 3.18487862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReW _chemical_formula_sum 'Nb2 Re1 W1' _cell_volume 64.83077599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000028 1 W W3 1 0.00000000 0.00000000 0.50000028 1 " ZrMoTc2,agm003192814,0.3027444205022784,263.2501856610016,245.8385535697475,0.1309923605726829,"# generated using pymatgen data_ZrTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15160430 _cell_length_b 3.15160430 _cell_length_c 6.41009525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTc2Mo _chemical_formula_sum 'Zr1 Tc2 Mo1' _cell_volume 63.66897384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.73498160 1 Tc Tc2 1 0.00000000 0.00000000 0.26501840 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " V2RuRe,agm001121775,0.5291626059031214,287.1370471692692,263.46024420637593,4.061040753984962,"# generated using pymatgen data_V2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98718364 _cell_length_b 2.98718364 _cell_length_c 5.98991259 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReRu _chemical_formula_sum 'V2 Re1 Ru1' _cell_volume 53.44958416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75418371 1 V V1 1 0.00000000 0.00000000 0.24581619 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999995 1 " AlNb6Os,agm003768552,0.4957482668397218,257.13779846345324,233.6735227554115,2.8017549625134284,"# generated using pymatgen data_Nb6AlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12248618 _cell_length_b 5.12248618 _cell_length_c 5.12248618 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlOs _chemical_formula_sum 'Nb6 Al1 Os1' _cell_volume 134.41334394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24459050 0.50000000 1 Nb Nb1 1 0.75540950 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.75540950 1 Nb Nb3 1 0.24459050 0.50000000 0.00000000 1 Nb Nb4 1 0.00000000 0.75540950 0.50000000 1 Nb Nb5 1 0.50000000 0.00000000 0.24459050 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Os Os7 1 0.00000000 0.00000000 0.00000000 1 " VZnRu2,agm002749645,0.5798308682521447,234.99032870205363,209.1225712676283,4.417027739251013,"# generated using pymatgen data_VZnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19745346 _cell_length_b 4.19745346 _cell_length_c 4.19745346 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnRu2 _chemical_formula_sum 'V1 Zn1 Ru2' _cell_volume 52.29289311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 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 " LiGaY2,agm002157884,0.3087923398214851,233.9308195167324,169.1950977504511,0.1088988053878602,"# generated using pymatgen data_LiY2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04035559 _cell_length_b 5.04035559 _cell_length_c 5.04035559 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Ga _chemical_formula_sum 'Li1 Y2 Ga1' _cell_volume 90.54584618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 -0.25000000 0.75000000 -0.25000000 1 Y Y2 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga3 1 -0.50000000 1.50000000 -0.50000000 1 " Al2Sc3Zn,agm003438101,0.2314699708548735,253.6827030193872,182.6785732528783,0.0027318353547089,"# generated using pymatgen data_Sc3Al2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24552320 _cell_length_b 3.24552320 _cell_length_c 10.54875852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Al2Zn _chemical_formula_sum 'Sc3 Al2 Zn1' _cell_volume 111.11451254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65887278 1 Sc Sc2 1 0.00000000 0.00000000 0.34112722 1 Al Al3 1 0.50000000 0.50000000 0.82820049 1 Al Al4 1 0.50000000 0.50000000 0.17179955 1 Zn Zn5 1 0.50000000 0.50000000 0.50000000 1 " AsZrRh5,agm002368861,0.3116198450061583,237.3142166011596,217.28286619115948,0.1518778588562552,"# generated using pymatgen data_ZrAsRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94575164 _cell_length_b 3.94575164 _cell_length_c 6.78122007 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAsRh5 _chemical_formula_sum 'Zr1 As1 Rh5' _cell_volume 105.57651719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 0.00000000 0.00000000 0.50000006 1 Rh Rh2 1 0.00000000 0.50000000 0.28684497 1 Rh Rh3 1 0.00000000 0.50000000 0.71315508 1 Rh Rh4 1 0.50000000 0.00000000 0.28684497 1 Rh Rh5 1 0.50000000 0.00000000 0.71315508 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 " Al2PdHf,agm001148609,0.2446332723613479,245.54835392386215,184.4857822749035,0.0070464417274546,"# generated using pymatgen data_HfAl2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99332580 _cell_length_b 2.99332580 _cell_length_c 7.17462479 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl2Pd _chemical_formula_sum 'Hf1 Al2 Pd1' _cell_volume 64.28463367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.78337364 1 Al Al2 1 0.00000000 0.00000000 0.21662645 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " BNCoLu,agm002200517,0.1418887678472492,531.1711763902813,406.1140191675747,8.816608412260745e-14,"# generated using pymatgen data_LuCoBN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37564999 _cell_length_b 3.37564999 _cell_length_c 7.34981622 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCoBN _chemical_formula_sum 'Lu2 Co2 B2 N2' _cell_volume 83.75125020 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.83483680 1 Lu Lu1 1 0.50000000 0.00000000 0.16516320 1 Co Co2 1 0.00000000 0.00000000 0.50000000 1 Co Co3 1 0.50000000 0.50000000 0.50000000 1 B B4 1 0.00000000 0.50000000 0.34660810 1 B B5 1 0.50000000 0.00000000 0.65339190 1 N N6 1 0.50000000 0.00000000 0.85866778 1 N N7 1 0.00000000 0.50000000 0.14133222 1 " Ru3W,agm003262907,0.6434364266563442,246.4978271331036,226.58104284094924,6.529117457732215,"# generated using pymatgen data_Ru3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44602989 _cell_length_b 5.44602798 _cell_length_c 4.32725741 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru3W _chemical_formula_sum 'Ru6 W2' _cell_volume 111.14839613 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83338188 0.16661817 0.25000019 1 Ru Ru1 1 0.16661835 0.83338229 0.75000044 1 Ru Ru2 1 0.83338206 0.66676412 0.25000019 1 Ru Ru3 1 0.16661817 0.33323634 0.75000044 1 Ru Ru4 1 0.33323628 0.16661817 0.25000019 1 Ru Ru5 1 0.66676395 0.83338229 0.75000044 1 W W6 1 0.33333351 0.66666701 0.25000019 1 W W7 1 0.66666672 0.33333345 0.75000044 1 " Al6GeW,agm003260601,0.5068520946746731,252.7650286514558,166.66155802579354,2.191411009414612,"# generated using pymatgen data_Al6GeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99940750 _cell_length_b 4.99940750 _cell_length_c 4.99940750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al6GeW _chemical_formula_sum 'Al6 Ge1 W1' _cell_volume 124.95556753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24472550 0.00000000 0.50000000 1 Al Al1 1 0.75527450 0.00000000 0.50000000 1 Al Al2 1 0.50000000 0.24472550 0.00000000 1 Al Al3 1 0.50000000 0.75527450 0.00000000 1 Al Al4 1 0.00000000 0.50000000 0.24472550 1 Al Al5 1 0.00000000 0.50000000 0.75527450 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 W W7 1 0.00000000 0.00000000 0.00000000 1 " Rh5Pd,agm003299344,0.3480664767071881,259.12049404354394,245.58335039632505,0.4242573873844295,"# generated using pymatgen data_PdRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67916018 _cell_length_b 2.67916018 _cell_length_c 11.44456584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdRh5 _chemical_formula_sum 'Pd1 Rh5' _cell_volume 82.14794053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.50000000 0.50000000 0.50000002 1 Rh Rh1 1 0.00000000 0.00000000 0.67195317 1 Rh Rh2 1 0.50000000 0.50000000 0.83409723 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.16590282 1 Rh Rh5 1 0.00000000 0.00000000 0.32804687 1 " LiY2Os,agm002693786,0.3125664606600439,228.79552351082032,165.03544566162776,0.1187424598616694,"# generated using pymatgen data_LiY2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84663676 _cell_length_b 4.84663676 _cell_length_c 4.84663676 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Os _chemical_formula_sum 'Li1 Y2 Os1' _cell_volume 80.50195310 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.75000000 0.75000000 0.75000000 1 Y Y2 1 0.25000000 0.25000000 0.25000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " LiMg2Zn,agm002693565,0.2198445493078379,302.0439537111197,238.61579756424055,0.00130016750762,"# generated using pymatgen data_LiMg2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64075018 _cell_length_b 4.64075018 _cell_length_c 4.64075018 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Zn _chemical_formula_sum 'Li1 Mg2 Zn1' _cell_volume 70.67235655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 -0.25000000 0.75000000 -0.25000000 1 Mg Mg2 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn3 1 -0.50000000 1.50000000 -0.50000000 1 " Zr3Sn,agm003260553,0.9937960196492994,165.33308983359188,143.94191894985758,10.548429910659816,"# generated using pymatgen data_Zr3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56981026 _cell_length_b 5.56981026 _cell_length_c 5.56981026 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Sn _chemical_formula_sum 'Zr6 Sn2' _cell_volume 172.79103320 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Zr Zr1 1 0.50000000 0.75000000 0.00000000 1 Zr Zr2 1 0.25000000 0.00000000 0.50000000 1 Zr Zr3 1 0.75000000 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.25000000 1 Zr Zr5 1 0.00000000 0.50000000 0.75000000 1 Sn Sn6 1 0.50000000 0.50000000 0.50000000 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " Mo4Re2,subst1448869,1.1291481378911343,214.81449446634133,193.61025209598293,17.19886508608848,"# generated using pymatgen data_ReMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16493286 _cell_length_b 5.16493285 _cell_length_c 4.40924513 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 129.46770696 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2 _chemical_formula_sum 'Re2 Mo4' _cell_volume 90.80323513 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58329817 0.91671246 0.25000000 1 Mo Mo1 1 0.41670183 0.08328754 0.75000000 1 Mo Mo2 1 0.91671246 0.58329818 0.25000000 1 Mo Mo3 1 0.08328754 0.41670182 0.75000000 1 Re Re4 1 0.25000854 0.25000854 0.25000000 1 Re Re5 1 0.74999146 0.74999146 0.75000000 1 " Li2PPd,agm002156684,0.6063870988638519,257.6557094079653,168.20822277128414,4.106931654182346,"# generated using pymatgen data_Li2PPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11085662 _cell_length_b 4.11085662 _cell_length_c 4.11085662 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2PPd _chemical_formula_sum 'Li2 P1 Pd1' _cell_volume 49.12267297 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 -0.25000000 0.75000000 -0.25000000 1 " ZrRe2,agm003200022,1.435467437372673,163.8349491187341,145.17715860287808,17.537059304480966,"# generated using pymatgen data_ZrRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25252323 _cell_length_b 5.25252323 _cell_length_c 5.25252323 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRe2 _chemical_formula_sum 'Zr2 Re4' _cell_volume 102.46816251 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000000 0.50000000 0.50000000 1 Zr Zr1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.87500000 0.37500000 0.87500000 1 Re Re3 1 0.87500000 0.87500000 0.87500000 1 Re Re4 1 0.87500000 0.87500000 0.37500000 1 Re Re5 1 0.37500000 0.87500000 0.87500000 1 " CrCo2Zn,agm003192026,0.3671463105796515,303.90862175125244,277.9226709350064,0.6975436080349949,"# generated using pymatgen data_ZnCrCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55146813 _cell_length_b 2.55146813 _cell_length_c 6.69121496 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrCo2 _chemical_formula_sum 'Zn1 Cr1 Co2' _cell_volume 43.55973983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Cr Cr1 1 0.50000000 0.50000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.76304421 1 Co Co3 1 0.00000000 0.00000000 0.23695594 1 " TcRe,agm003283262,0.9104185714284132,213.970926633848,198.89906029844028,12.48284198591048,"# generated using pymatgen data_ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72775399 _cell_length_b 2.72775399 _cell_length_c 3.85700868 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc _chemical_formula_sum 'Re1 Tc1' _cell_volume 28.69862011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.49999986 1 " ScLa,agm004456226,0.5836610594675459,139.02959338369328,116.33228133433998,2.513160420589274,"# generated using pymatgen data_LaSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62521472 _cell_length_b 3.62521472 _cell_length_c 4.36017988 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSc _chemical_formula_sum 'La1 Sc1' _cell_volume 57.30227655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.49999983 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 " Nb2RuRe,agm002225676,0.8524840849852827,208.61632709990096,190.72574816058963,10.594601244639888,"# generated using pymatgen data_Nb2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46298397 _cell_length_b 4.46298397 _cell_length_c 4.46298397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReRu _chemical_formula_sum 'Nb2 Re1 Ru1' _cell_volume 62.85806127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " VTc2,agm001851766,0.6832191179364108,278.6431609705588,260.6363231020248,8.811638543019551,"# generated using pymatgen data_VTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00775679 _cell_length_b 5.00775679 _cell_length_c 5.00775679 _cell_angle_alpha 50.14253611 _cell_angle_beta 34.87114053 _cell_angle_gamma 34.87114053 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2 _chemical_formula_sum 'V1 Tc2' _cell_volume 40.85006774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.65987020 0.65987020 1 Tc Tc2 1 0.00000000 0.34012963 0.34012963 1 " TiZrIn2,agm001116772,0.2879873169767845,220.64177204568065,188.1328740795703,0.0602534405114655,"# generated using pymatgen data_ZrTiIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03378193 _cell_length_b 3.03378193 _cell_length_c 8.63360943 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiIn2 _chemical_formula_sum 'Zr1 Ti1 In2' _cell_volume 79.46229774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 In In2 1 0.00000000 0.00000000 0.76225891 1 In In3 1 0.00000000 0.00000000 0.23774123 1 " Si2Co2Lu,agm002185993,0.1989829027378478,373.9297863738765,283.7806168717852,0.0001337102769543,"# generated using pymatgen data_Lu(CoSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48510442 _cell_length_b 5.48510442 _cell_length_c 5.48510442 _cell_angle_alpha 58.44966396 _cell_angle_beta 40.39244902 _cell_angle_gamma 40.39244902 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(CoSi)2 _chemical_formula_sum 'Lu1 Co2 Si2' _cell_volume 68.66224025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.75000024 0.25000024 1 Co Co2 1 0.50000000 0.25000024 0.75000024 1 Si Si3 1 0.00000000 0.37364277 0.37364277 1 Si Si4 1 0.00000000 0.62635759 0.62635759 1 " NbTa4Zr,subst1343219,0.907745958712514,144.96143760183435,121.8820588091548,7.654859900561517,"# generated using pymatgen data_ZrTa4Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44291967 _cell_length_b 5.44291967 _cell_length_c 5.44291967 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTa4Nb _chemical_formula_sum 'Zr1 Ta4 Nb1' _cell_volume 114.01993150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.62506824 0.62506724 0.12479727 1 Ta Ta3 1 0.62506824 0.12479727 0.62506724 1 Ta Ta4 1 0.62506824 0.62506724 0.62506724 1 Ta Ta5 1 0.12479827 0.62506724 0.62506724 1 " C2TiV2,agm003401833,0.2285950214376013,549.3953892282526,414.1094690494246,0.0049113584044871,"# generated using pymatgen data_Ti(VC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13761165 _cell_length_b 7.13761109 _cell_length_c 7.13761165 _cell_angle_alpha 23.70954153 _cell_angle_beta 23.70957413 _cell_angle_gamma 23.70954153 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(VC)2 _chemical_formula_sum 'Ti1 V2 C2' _cell_volume 51.64265462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.78065763 0.78065763 0.78065763 1 V V2 1 0.21934223 0.21934223 0.21934223 1 C C3 1 0.39634258 0.39634258 0.39634258 1 C C4 1 0.60365729 0.60365729 0.60365729 1 " Mo2Nb2Zr2,subst2158552,0.4261525280565648,222.60928176180403,199.6848310316473,1.2000531136322117,"# generated using pymatgen data_ZrNbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40762892 _cell_length_b 5.40762875 _cell_length_c 5.40762857 _cell_angle_alpha 90.30549610 _cell_angle_beta 118.63541606 _cell_angle_gamma 121.02644704 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbMo _chemical_formula_sum 'Zr2 Nb2 Mo2' _cell_volume 112.03982649 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999999 0.12351667 0.87351667 1 Zr Zr1 1 0.75000001 0.87648333 0.12648333 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Nb Nb3 1 -0.00000000 0.50000000 0.00000000 1 Mo Mo4 1 -0.00000000 0.50000000 0.50000000 1 Mo Mo5 1 0.50000000 -0.00000000 0.50000000 1 " SiVTcRe,agm001307684,0.4006776385311123,284.8426733172795,250.4934026259283,1.078105264169081,"# generated using pymatgen data_VReSiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20407204 _cell_length_b 4.20407204 _cell_length_c 4.20407204 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReSiTc _chemical_formula_sum 'V1 Re1 Si1 Tc1' _cell_volume 52.54065101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 -0.75000000 2.25000000 -0.75000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 -0.25000000 0.75000000 -0.25000000 1 " Rh2PdPt,agm003627711,0.3598953972554732,225.30994394921933,206.8524840921648,0.4534958679938083,"# generated using pymatgen data_PdPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70000400 _cell_length_b 4.70000400 _cell_length_c 4.70000400 _cell_angle_alpha 70.50037534 _cell_angle_beta 48.17171988 _cell_angle_gamma 48.17171988 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPtRh2 _chemical_formula_sum 'Pd1 Pt1 Rh2' _cell_volume 56.48450603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 0.50000005 1 Pt Pt1 1 -0.50000000 0.75000000 0.25000000 1 Rh Rh2 1 0.50000000 0.25000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " NbOs2Pt,agm002377218,0.4560510611869629,208.31305205549816,194.4243993553528,1.6246286350364705,"# generated using pymatgen data_NbOs2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90141929 _cell_length_b 3.90141929 _cell_length_c 3.88641053 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOs2Pt _chemical_formula_sum 'Nb1 Os2 Pt1' _cell_volume 59.15533657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000010 1 Os Os2 1 0.50000000 0.00000000 0.50000010 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " Li2Na,agm001630945,0.2518589650221028,248.89121117049328,193.78089372414843,0.0115207735666843,"# generated using pymatgen data_NaLi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05465868 _cell_length_b 6.05465868 _cell_length_c 6.05465868 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLi2 _chemical_formula_sum 'Na2 Li4' _cell_volume 156.94735449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Na Na1 1 -0.75000000 2.25000000 -0.75000000 1 Li Li2 1 -0.12500000 0.87500000 -0.62500000 1 Li Li3 1 -0.62500000 0.87500000 -0.12500000 1 Li Li4 1 -0.12500000 0.37500000 -0.12500000 1 Li Li5 1 -0.12500000 0.87500000 -0.12500000 1 " ScZrRh2,agm002184971,0.5075316471381318,183.78598494866765,158.4015531150874,2.087353956960199,"# generated using pymatgen data_ZrScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56024545 _cell_length_b 4.56024545 _cell_length_c 4.56024545 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScRh2 _chemical_formula_sum 'Zr1 Sc1 Rh2' _cell_volume 67.05785492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Nb6WOs,agm003768053,0.6648531426259269,223.5960928066401,197.9524378407044,6.24447066472366,"# generated using pymatgen data_Nb6OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14311880 _cell_length_b 5.14311880 _cell_length_c 5.14311880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6OsW _chemical_formula_sum 'Nb6 Os1 W1' _cell_volume 136.04408614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24800500 0.50000000 1 Nb Nb1 1 0.75199510 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.75199510 1 Nb Nb3 1 0.24800500 0.50000000 0.00000000 1 Nb Nb4 1 0.00000000 0.75199510 0.50000000 1 Nb Nb5 1 0.50000000 0.00000000 0.24800500 1 Os Os6 1 0.00000000 0.00000000 0.00000000 1 W W7 1 0.50000000 0.50000000 0.50000000 1 " H2AlCo2,agm002924846,0.1828714889789501,716.8281256236324,357.38330358113825,1.0172945404760185e-05,"# generated using pymatgen data_Al(CoH)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24616216 _cell_length_b 5.24616216 _cell_length_c 5.24616216 _cell_angle_alpha 44.27211511 _cell_angle_beta 30.90542497 _cell_angle_gamma 30.90542497 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(CoH)2 _chemical_formula_sum 'Al1 Co2 H2' _cell_volume 37.97881838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.64901088 0.64901088 1 Co Co2 1 0.00000000 0.35098912 0.35098912 1 H H3 1 -0.50000000 0.75000000 0.25000000 1 H H4 1 0.50000000 0.25000000 -0.25000000 1 " Al6TiTa,agm003263069,0.1275617755222718,375.64522404840216,329.12207897126416,3.3539646509617874e-24,"# generated using pymatgen data_TaTiAl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81700918 _cell_length_b 3.81700918 _cell_length_c 8.54074126 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiAl6 _chemical_formula_sum 'Ta1 Ti1 Al6' _cell_volume 124.43483432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.49999996 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.49999996 1 Al Al4 1 0.00000000 0.50000000 0.25126254 1 Al Al5 1 0.50000000 0.00000000 0.74873737 1 Al Al6 1 0.50000000 0.00000000 0.25126254 1 Al Al7 1 0.00000000 0.50000000 0.74873737 1 " HIrMoTc2,subst651038,0.7562833064258675,306.02910596040914,222.5261688138527,9.690452105467315,"# generated using pymatgen data_Tc2MoHIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88258293 _cell_length_b 3.88258293 _cell_length_c 3.92078765 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoHIr _chemical_formula_sum 'Tc2 Mo1 H1 Ir1' _cell_volume 59.10371822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.50000000 1 Ir Ir2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " LiZrRhPt,agm001301293,0.2679537910884146,200.9161797323531,139.91434105682484,0.0193409022262532,"# generated using pymatgen data_LiZrPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42357595 _cell_length_b 4.42357595 _cell_length_c 4.42357595 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrPtRh _chemical_formula_sum 'Li1 Zr1 Pt1 Rh1' _cell_volume 61.20761622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 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 " Ir2Mo2RuTa,subst746247,0.7330560394158254,205.7264559309898,179.16759369296878,7.221712498187504,"# generated using pymatgen data_TaMo2Ir2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79221895 _cell_length_b 4.75673984 _cell_length_c 6.94281284 _cell_angle_alpha 75.12291007 _cell_angle_beta 90.00000286 _cell_angle_gamma 90.00000217 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo2Ir2Ru _chemical_formula_sum 'Ta1 Mo2 Ir2 Ru1' _cell_volume 89.12235792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 1 Mo Mo1 1 0.99999992 0.23481900 0.34011790 1 Mo Mo2 1 0.00000008 0.76518100 0.65988210 1 Ir Ir3 1 0.49999998 0.73528062 0.33679295 1 Ir Ir4 1 0.50000002 0.26471938 0.66320705 1 Ru Ru5 1 0.49999900 0.50000000 1.00000000 1 " Nb6Rh2,subst33677,0.6326993465223975,222.708646441694,205.69145924684275,5.651928174469882,"# generated using pymatgen data_Nb3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10887858 _cell_length_b 5.10887858 _cell_length_c 5.10887858 _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 133.34500266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " CTi3Cd,agm002435945,0.2596627531891349,359.5693789977128,273.27995650039185,0.0250051960793817,"# generated using pymatgen data_Ti3CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19184445 _cell_length_b 4.19184445 _cell_length_c 4.19184445 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3CdC _chemical_formula_sum 'Ti3 Cd1 C1' _cell_volume 73.65724566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 C C4 1 0.00000000 0.00000000 0.00000000 1 " GeNb6Si,subst18457,1.4930015780316657,205.29238415990517,178.4110298611844,22.584171710139984,"# generated using pymatgen data_Nb6SiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08649848 _cell_length_b 5.08649848 _cell_length_c 5.08649848 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiGe _chemical_formula_sum 'Nb6 Si1 Ge1' _cell_volume 131.60026299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75353693 1 Nb Nb1 1 0.50000000 0.24646307 0.00000000 1 Nb Nb2 1 0.75353693 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24646307 1 Nb Nb4 1 0.50000000 0.75353693 0.00000000 1 Nb Nb5 1 0.24646307 0.00000000 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.50000000 0.50000000 0.50000000 1 " HGaZr2Nb,agm001613582,1.0845685995219003,185.0869179289071,122.170111479609,10.412774965477343,"# generated using pymatgen data_Zr2NbGaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46726002 _cell_length_b 4.46726002 _cell_length_c 3.87935073 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbGaH _chemical_formula_sum 'Zr2 Nb1 Ga1 H1' _cell_volume 77.41792168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ti2CdRe,agm001115289,0.3564077326078289,275.2711672307732,234.4041924807806,0.4805561342156172,"# generated using pymatgen data_Ti2CdRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15464283 _cell_length_b 3.15464283 _cell_length_c 6.58975865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CdRe _chemical_formula_sum 'Ti2 Cd1 Re1' _cell_volume 65.57977157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78248444 1 Ti Ti1 1 0.00000000 0.00000000 0.21751537 1 Cd Cd2 1 0.50000000 0.50000000 0.49999990 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " NaS2Zr,agm002166238,0.8941412179193026,183.8681535772795,125.41146508380083,7.718030513957686,"# generated using pymatgen data_NaZrS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.10653532 _cell_length_b 7.10653380 _cell_length_c 7.10653532 _cell_angle_alpha 29.52569037 _cell_angle_beta 29.52571048 _cell_angle_gamma 29.52569037 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZrS2 _chemical_formula_sum 'Na1 Zr1 S2' _cell_volume 77.15485078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999929 0.50000099 0.49999929 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.74194791 0.74195044 0.74194791 1 S S3 1 0.25805067 0.25805155 0.25805067 1 " B2Ni2Hf,agm002254631,0.3034558602939319,516.0646747015869,369.176926761198,0.2015140644198151,"# generated using pymatgen data_Hf(NiB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95710791 _cell_length_b 4.95710791 _cell_length_c 4.95710791 _cell_angle_alpha 57.88530551 _cell_angle_beta 40.02107904 _cell_angle_gamma 40.02107904 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(NiB)2 _chemical_formula_sum 'Hf1 Ni2 B2' _cell_volume 49.92835545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.50000000 0.75000008 0.25000008 1 Ni Ni2 1 0.50000000 0.25000008 -0.24999992 1 B B3 1 0.00000000 0.60128708 0.60128708 1 B B4 1 0.00000000 0.39871316 0.39871316 1 " NbTc2Hf,agm001217092,0.2937248517024493,256.96127887793256,241.6705088177513,0.0952038103684415,"# generated using pymatgen data_HfNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51349158 _cell_length_b 4.51349158 _cell_length_c 3.18400653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbTc2 _chemical_formula_sum 'Hf1 Nb1 Tc2' _cell_volume 64.86332740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " N2ZrLu,agm002291082,0.4395976948332314,515.0442875966492,410.0278549376905,2.884060841136374,"# generated using pymatgen data_LuZrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67134244 _cell_length_b 5.67134257 _cell_length_c 5.67134244 _cell_angle_alpha 33.33666770 _cell_angle_beta 33.33666110 _cell_angle_gamma 33.33666770 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrN2 _chemical_formula_sum 'Lu1 Zr1 N2' _cell_volume 49.05348081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 0.50000004 0.50000004 1 N N2 1 0.75276653 0.75276653 0.75276653 1 N N3 1 0.24723354 0.24723354 0.24723354 1 " ZrNb2Mo,agm001149757,0.8245986872873674,209.0227363318975,179.80768280357114,9.378321293568986,"# generated using pymatgen data_ZrNb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22475775 _cell_length_b 3.22475775 _cell_length_c 6.90541886 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Mo _chemical_formula_sum 'Zr1 Nb2 Mo1' _cell_volume 71.80988272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.77650842 1 Nb Nb2 1 0.00000000 0.00000000 0.22349153 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Li3Pd,agm001190623,0.303550988652763,318.1018818383576,184.38804288099075,0.1009941323686938,"# generated using pymatgen data_Li3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84395224 _cell_length_b 3.84395224 _cell_length_c 3.84395224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Pd _chemical_formula_sum 'Li3 Pd1' _cell_volume 56.79811835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Li Li1 1 0.50000000 0.00000000 0.50000000 1 Li Li2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " Ti6Zr2,subst52962,0.8279723743387336,203.08913689858016,154.76460608767215,8.176819689582155,"# generated using pymatgen data_ZrTi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98361025 _cell_length_b 5.98361025 _cell_length_c 4.70344830 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi3 _chemical_formula_sum 'Zr2 Ti6' _cell_volume 145.83897461 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 1 Zr Zr1 1 0.66666700 0.33333300 0.25000000 1 Ti Ti2 1 0.16047176 0.32094353 0.25000000 1 Ti Ti3 1 0.67905647 0.83952824 0.25000000 1 Ti Ti4 1 0.16047176 0.83952824 0.25000000 1 Ti Ti5 1 0.83952824 0.67905647 0.75000000 1 Ti Ti6 1 0.32094353 0.16047176 0.75000000 1 Ti Ti7 1 0.83952824 0.16047176 0.75000000 1 " V6MnGa,agm003766970,0.4569514822601332,323.1474988089753,298.4743815466125,2.517305872297737,"# generated using pymatgen data_MnV6Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65880735 _cell_length_b 4.65880735 _cell_length_c 4.65880735 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV6Ga _chemical_formula_sum 'Mn1 V6 Ga1' _cell_volume 101.11701851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24029650 1 V V2 1 0.75970350 0.00000000 0.50000000 1 V V3 1 0.50000000 0.24029650 0.00000000 1 V V4 1 0.24029650 0.00000000 0.50000000 1 V V5 1 0.00000000 0.50000000 0.75970350 1 V V6 1 0.50000000 0.75970350 0.00000000 1 Ga Ga7 1 0.50000000 0.50000000 0.50000000 1 " PYZr,agm002179193,0.430927938020875,247.5728729946427,212.9375777772104,1.3553024373516835,"# generated using pymatgen data_YZrP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.17050428 _cell_length_b 8.17050428 _cell_length_c 8.17050428 _cell_angle_alpha 40.14688121 _cell_angle_beta 28.09146118 _cell_angle_gamma 28.09146118 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrP _chemical_formula_sum 'Y2 Zr2 P2' _cell_volume 120.70229948 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32162491 0.32162491 1 Y Y1 1 0.00000000 0.67837496 0.67837496 1 Zr Zr2 1 0.50000000 0.00000000 -0.50000000 1 Zr Zr3 1 -0.50000000 0.50000000 0.00000000 1 P P4 1 0.00000000 0.13100576 0.13100576 1 P P5 1 0.00000000 0.86899411 0.86899411 1 " MgRuTaOs,agm001312788,0.3394287627131122,220.68692300196545,198.1667930794147,0.2835561720175772,"# generated using pymatgen data_MgTaOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39458710 _cell_length_b 4.39458710 _cell_length_c 4.39458710 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaOsRu _chemical_formula_sum 'Mg1 Ta1 Os1 Ru1' _cell_volume 60.01215641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " HGeYRu,agm005202091,0.336943767377987,319.15353161984655,185.85171812231945,0.2516943175286121,"# generated using pymatgen data_YGeHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05415677 _cell_length_b 4.05415677 _cell_length_c 7.16931408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGeHRu _chemical_formula_sum 'Y2 Ge2 H2 Ru2' _cell_volume 117.83618768 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65900946 1 Y Y1 1 0.00000000 0.50000000 0.34099037 1 Ge Ge2 1 0.00000000 0.50000000 0.81031398 1 Ge Ge3 1 0.50000000 0.00000000 0.18968585 1 H H4 1 0.00000000 0.00000000 0.49999989 1 H H5 1 0.50000000 0.50000000 0.49999989 1 Ru Ru6 1 0.50000000 0.50000000 0.00000000 1 Ru Ru7 1 0.00000000 0.00000000 0.00000000 1 " HCr,agm001192164,0.7633389262604213,423.6719758507007,308.47112504485176,13.717242294377844,"# generated using pymatgen data_CrH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64172405 _cell_length_b 2.64172405 _cell_length_c 2.64172405 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrH _chemical_formula_sum 'Cr1 H1' _cell_volume 13.03609013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 " Si2La,agm002186252,0.8363552181717615,286.9229936063549,204.281096407498,11.035330235770608,"# generated using pymatgen data_LaSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09860395 _cell_length_b 4.09860252 _cell_length_c 4.31237484 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSi2 _chemical_formula_sum 'La1 Si2' _cell_volume 62.73629131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000000 1 Si Si2 1 0.66666672 0.33333345 0.50000000 1 " HNi2RuSn,agm001628954,0.2359242427807341,372.0254714606982,238.02960529656613,0.0049954033715638,"# generated using pymatgen data_Ni2SnHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79519967 _cell_length_b 3.79519967 _cell_length_c 3.83916706 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2SnHRu _chemical_formula_sum 'Ni2 Sn1 H1 Ru1' _cell_volume 55.29759836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.50000000 0.00000000 1 Ni Ni1 1 0.50000000 0.00000000 0.00000000 1 Sn Sn2 1 0.50000000 0.50000000 0.50000020 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.50000020 1 " AlTcW,agm003158798,0.2434525657693445,284.9836357624101,244.59707447111543,0.0086483396483793,"# generated using pymatgen data_AlTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08419590 _cell_length_b 5.08419590 _cell_length_c 5.08419590 _cell_angle_alpha 50.80221908 _cell_angle_beta 35.31367531 _cell_angle_gamma 35.31367531 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcW _chemical_formula_sum 'Al1 Tc1 W1' _cell_volume 43.68782989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99616887 0.99616887 1 Tc Tc1 1 0.00000000 0.32820668 0.32820668 1 W W2 1 0.00000000 0.67562516 0.67562516 1 " LiMgAl2,agm003628285,0.3642403027055276,312.1980456462685,276.93728887885226,0.6592266916005153,"# generated using pymatgen data_LiMgAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05539028 _cell_length_b 4.05539028 _cell_length_c 4.26536623 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAl2 _chemical_formula_sum 'Li1 Mg1 Al2' _cell_volume 70.14902484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.50000000 0.00000000 1 " CuHfPt2,agm002208554,0.1749391827538916,182.78553224308104,161.8766757782319,7.111869567521039e-07,"# generated using pymatgen data_HfCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77992466 _cell_length_b 4.77992466 _cell_length_c 4.77992466 _cell_angle_alpha 71.73361803 _cell_angle_beta 48.94997888 _cell_angle_gamma 48.94997888 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCuPt2 _chemical_formula_sum 'Hf1 Cu1 Pt2' _cell_volume 60.76226493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1 Pt Pt2 1 0.50000000 0.75000000 0.25000000 1 Pt Pt3 1 0.50000000 0.25000000 0.75000000 1 " Al2SiZr,agm003191232,0.5080056205014304,277.83786864101603,221.6624787817368,2.9352345886012983,"# generated using pymatgen data_ZrAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24861207 _cell_length_b 5.24861207 _cell_length_c 5.24861207 _cell_angle_alpha 62.00371039 _cell_angle_beta 42.71752002 _cell_angle_gamma 42.71752002 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl2Si _chemical_formula_sum 'Zr1 Al2 Si1' _cell_volume 65.75761347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al1 1 -0.50000000 0.75000000 0.25000000 1 Al Al2 1 0.50000000 0.25000000 -0.25000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 " LiSc2In,agm002219648,0.1833607583501194,282.9553516032866,212.82190044456348,6.710799123978445e-06,"# generated using pymatgen data_LiSc2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91039710 _cell_length_b 4.91039710 _cell_length_c 4.91039710 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2In _chemical_formula_sum 'Li1 Sc2 In1' _cell_volume 83.72108444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Sc Sc2 1 0.25000000 0.25000000 0.25000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " SiScRu2,agm002188257,0.4937316949716856,262.8424805423776,226.10989753841412,2.669276122079219,"# generated using pymatgen data_ScSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28007383 _cell_length_b 4.28007383 _cell_length_c 4.28007383 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiRu2 _chemical_formula_sum 'Sc1 Si1 Ru2' _cell_volume 55.44198676 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 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 " TiZr5,agm002245095,0.6962568041218833,179.61286632070434,147.17435087655704,5.244491206708734,"# generated using pymatgen data_Zr5Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45547517 _cell_length_b 5.45547326 _cell_length_c 5.01175410 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Ti _chemical_formula_sum 'Zr5 Ti1' _cell_volume 129.17704636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000001 0.31937023 0.00000000 1 Zr Zr1 1 0.68063002 0.68063024 0.00000000 1 Zr Zr2 1 0.31937010 0.00000000 0.00000000 1 Zr Zr3 1 0.66666672 0.33333345 0.50000022 1 Zr Zr4 1 0.33333351 0.66666701 0.50000022 1 Ti Ti5 1 0.00000000 0.00000000 0.50000022 1 " B2Co3Lu,agm003202468,0.3201537283229234,408.3924451085661,290.52364155165594,0.2584327981903346,"# generated using pymatgen data_LuCo3B2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87316434 _cell_length_b 4.87316263 _cell_length_c 2.99881376 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCo3B2 _chemical_formula_sum 'Lu1 Co3 B2' _cell_volume 61.67398888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000012 0.50000023 0.50000000 1 Co Co2 1 0.50000000 0.00000000 0.50000000 1 Co Co3 1 0.00000012 0.50000023 0.50000000 1 B B4 1 0.66666672 0.33333345 0.00000000 1 B B5 1 0.33333351 0.66666701 0.00000000 1 " BeBCo2,agm001129235,0.1547609986090592,473.187218862486,392.15045434389015,9.290181708945231e-10,"# generated using pymatgen data_BeCo2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49476414 _cell_length_b 2.49476414 _cell_length_c 5.05964363 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2B _chemical_formula_sum 'Be1 Co2 B1' _cell_volume 31.49045358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Co Co1 1 0.00000000 0.00000000 0.76706241 1 Co Co2 1 0.00000000 0.00000000 0.23293774 1 B B3 1 0.50000000 0.50000000 0.00000000 1 " B2CaRu2,agm002199380,0.3840257290369778,389.36087959867615,225.8553623880145,0.7577258408436429,"# generated using pymatgen data_Ca(BRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59987973 _cell_length_b 5.59987973 _cell_length_c 5.59987973 _cell_angle_alpha 59.79663289 _cell_angle_beta 41.27644817 _cell_angle_gamma 41.27644817 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(BRu)2 _chemical_formula_sum 'Ca1 B2 Ru2' _cell_volume 75.64938197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.00000000 0.68251025 0.68251025 1 B B2 1 0.00000000 0.31749020 0.31749020 1 Ru Ru3 1 -0.50000000 0.75000012 0.25000012 1 Ru Ru4 1 0.50000000 0.25000012 -0.24999988 1 " ZnGeY,agm001258279,0.5010139950403074,159.98318118717538,126.2643986012789,1.5832283502919942,"# generated using pymatgen data_YZnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11800094 _cell_length_b 4.11799950 _cell_length_c 4.01356432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZnGe _chemical_formula_sum 'Y1 Zn1 Ge1' _cell_volume 58.94317694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.49999979 1 Zn Zn1 1 0.33333351 0.66666701 0.00000000 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 " Cr6Nb4Ru2,subst176565,2.565177306087064,171.62199002810593,123.62923624687376,27.071927592043977,"# generated using pymatgen data_Nb2Cr3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84195860 _cell_length_b 4.84195860 _cell_length_c 8.21482328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Cr3Ru _chemical_formula_sum 'Nb4 Cr6 Ru2' _cell_volume 166.79038089 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43926025 1 Nb Nb1 1 0.66666700 0.33333300 0.93926025 1 Nb Nb2 1 0.66666700 0.33333300 0.56073975 1 Nb Nb3 1 0.33333300 0.66666700 0.06073975 1 Cr Cr4 1 0.65123753 0.82561827 0.75000000 1 Cr Cr5 1 0.34876247 0.17438173 0.25000000 1 Cr Cr6 1 0.82561827 0.17438173 0.25000000 1 Cr Cr7 1 0.17438173 0.34876247 0.75000000 1 Cr Cr8 1 0.17438173 0.82561827 0.75000000 1 Cr Cr9 1 0.82561827 0.65123753 0.25000000 1 Ru Ru10 1 0.00000000 1.00000000 0.50000000 1 Ru Ru11 1 1.00000000 1.00000000 1.00000000 1 " Ir4Mo2Nb4Os2,subst108900,1.3361403059934434,158.4313128503734,112.52135437658336,12.742150487316453,"# generated using pymatgen data_Nb2MoIr2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82905628 _cell_length_b 4.78759506 _cell_length_c 13.55720514 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoIr2Os _chemical_formula_sum 'Nb4 Mo2 Ir4 Os2' _cell_volume 183.62388212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32168661 0.91278370 1 Nb Nb1 1 0.99999900 0.67831439 0.41278370 1 Nb Nb2 1 1.00000000 0.67831339 0.08721630 1 Nb Nb3 1 0.00000000 0.32168661 0.58721630 1 Mo Mo4 1 0.99999900 0.96210603 0.75000000 1 Mo Mo5 1 0.00000100 0.03789397 0.25000000 1 Ir Ir6 1 0.50000000 0.82532387 0.91533061 1 Ir Ir7 1 0.50000000 0.82532387 0.58466939 1 Ir Ir8 1 0.50000000 0.17467613 0.08466939 1 Ir Ir9 1 0.50000000 0.17467613 0.41533061 1 Os Os10 1 0.50000000 0.46685709 0.75000000 1 Os Os11 1 0.50000000 0.53314291 0.25000000 1 " SiTiTcOs,agm001291130,0.270096295461622,304.6771119289009,263.1085986322728,0.0401554028898011,"# generated using pymatgen data_TiSiTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23850564 _cell_length_b 4.23850564 _cell_length_c 4.23850564 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSiTcOs _chemical_formula_sum 'Ti1 Si1 Tc1 Os1' _cell_volume 53.84226235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " PYRh,agm002233861,0.973120106660161,189.68657242289825,151.88611118140233,10.800930791076246,"# generated using pymatgen data_YPRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99747925 _cell_length_b 3.99747785 _cell_length_c 7.83489942 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPRh _chemical_formula_sum 'Y2 P2 Rh2' _cell_volume 108.42671253 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.66666672 0.33333345 0.24999995 1 P P3 1 0.33333351 0.66666701 0.74999990 1 Rh Rh4 1 0.33333351 0.66666701 0.24999995 1 Rh Rh5 1 0.66666672 0.33333345 0.74999990 1 " NbTaW2,agm001217087,0.3202662910506897,228.2744823643293,197.56182412769613,0.1760916000789238,"# generated using pymatgen data_TaNbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53073112 _cell_length_b 4.53073112 _cell_length_c 3.21706375 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbW2 _chemical_formula_sum 'Ta1 Nb1 W2' _cell_volume 66.03835493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 Nb Nb1 1 0.50000000 0.50000000 0.50000028 1 W W2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.00000000 0.00000000 1 " Ti3NiMo2,agm003435768,0.7513266975502341,240.6822365728629,203.49945040986535,8.69300649551581,"# generated using pymatgen data_Ti3NiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10384446 _cell_length_b 3.10384446 _cell_length_c 9.10568022 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3NiMo2 _chemical_formula_sum 'Ti3 Ni1 Mo2' _cell_volume 87.72276160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66091200 1 Ti Ti2 1 0.00000000 0.00000000 0.33908807 1 Ni Ni3 1 0.50000000 0.50000000 0.50000003 1 Mo Mo4 1 0.50000000 0.50000000 0.82617636 1 Mo Mo5 1 0.50000000 0.50000000 0.17382371 1 " TiNbMoW,agm005179289,0.5685814353836876,255.77150282583128,223.74855944631807,4.435215512155128,"# generated using pymatgen data_TiNbMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48063464 _cell_length_b 4.48063464 _cell_length_c 4.48063464 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbMoW _chemical_formula_sum 'Ti1 Nb1 Mo1 W1' _cell_volume 63.60680740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.75000000 0.75000000 0.75000000 1 " V3As,agm003263955,0.4467333566083092,346.81993794665146,320.77865385350964,2.43373045863665,"# generated using pymatgen data_V3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67222834 _cell_length_b 4.67222834 _cell_length_c 4.67222834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3As _chemical_formula_sum 'V6 As2' _cell_volume 101.99342562 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 V V1 1 0.50000000 0.75000000 0.00000000 1 V V2 1 0.25000000 0.00000000 0.50000000 1 V V3 1 0.75000000 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.25000000 1 V V5 1 0.00000000 0.50000000 0.75000000 1 As As6 1 0.50000000 0.50000000 0.50000000 1 As As7 1 0.00000000 0.00000000 0.00000000 1 " Al5Ni2Zr,agm002251998,0.1827279582054258,322.62925550341333,275.0331202140463,7.591274314800059e-06,"# generated using pymatgen data_ZrAl5Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76109425 _cell_length_b 7.76109425 _cell_length_c 7.76109425 _cell_angle_alpha 42.61557506 _cell_angle_beta 29.77796347 _cell_angle_gamma 29.77796347 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Ni2 _chemical_formula_sum 'Zr1 Al5 Ni2' _cell_volume 115.01772781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 0.50000008 1 Al Al2 1 0.50000000 0.14819020 -0.35180980 1 Al Al3 1 -0.50000000 0.64819020 0.14819020 1 Al Al4 1 -0.50000000 0.85180988 0.35180988 1 Al Al5 1 0.50000000 0.35180988 -0.14819012 1 Ni Ni6 1 0.00000000 0.23965954 0.23965954 1 Ni Ni7 1 0.00000000 0.76034063 0.76034063 1 " Be4Nb6,subst1601,0.7211079637423364,319.6966485757584,223.58875186709392,8.716499405605774,"# generated using pymatgen data_Be2Nb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45207103 _cell_length_b 6.45207103 _cell_length_c 3.33108057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Nb3 _chemical_formula_sum 'Be4 Nb6' _cell_volume 138.67028787 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.88666095 0.38666095 0.00000000 1 Be Be1 1 0.38666095 0.11333905 0.00000000 1 Be Be2 1 0.61333905 0.88666095 0.00000000 1 Be Be3 1 0.11333905 0.61333905 0.00000000 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.50000000 0.50000000 0.00000000 1 Nb Nb6 1 0.67949653 0.17949653 0.50000000 1 Nb Nb7 1 0.17949653 0.32050347 0.50000000 1 Nb Nb8 1 0.82050347 0.67949653 0.50000000 1 Nb Nb9 1 0.32050347 0.82050347 0.50000000 1 " Cr4ReRu,subst519103,0.7127568061764651,310.29888820543874,272.46514032765504,10.265550752888988,"# generated using pymatgen data_Cr4ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68045529 _cell_length_b 4.68045529 _cell_length_c 4.68045529 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4ReRu _chemical_formula_sum 'Cr4 Re1 Ru1' _cell_volume 72.50188604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12757711 0.62414096 0.62414096 1 Cr Cr1 1 0.62414096 0.62414096 0.62414096 1 Cr Cr2 1 0.62414096 0.12757711 0.62414096 1 Cr Cr3 1 0.62414096 0.62414096 0.12757711 1 Re Re4 1 0.25000000 0.25000000 0.25000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " CAlTi2,agm003614526,0.2224037148654443,465.7013313519943,363.1121084872249,0.002514244865117,"# generated using pymatgen data_Ti2AlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05686787 _cell_length_b 7.05686720 _cell_length_c 7.05686787 _cell_angle_alpha 24.87624847 _cell_angle_beta 24.87623524 _cell_angle_gamma 24.87624847 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlC _chemical_formula_sum 'Ti2 Al1 C1' _cell_volume 54.70072033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27788902 0.27789014 0.27788902 1 Ti Ti1 1 0.72210984 0.72211275 0.72210984 1 Al Al2 1 0.49999943 0.50000144 0.49999943 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " MoTc5,subst653099,1.3628446625230766,187.40917120061073,60.02490331968717,7.004432555540638,"# generated using pymatgen data_Tc5Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73075934 _cell_length_b 2.73075934 _cell_length_c 13.25328392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc5Mo _chemical_formula_sum 'Tc5 Mo1' _cell_volume 85.58959862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.33512756 1 Tc Tc2 1 0.00000000 0.00000000 0.66487244 1 Tc Tc3 1 0.66666700 0.33333300 0.17342530 1 Tc Tc4 1 0.66666700 0.33333300 0.50000000 1 Tc Tc5 1 0.66666700 0.33333300 0.82657470 1 " PNiZr,agm002305626,0.5266729778764043,264.26741679676775,225.0142486911435,3.414062240239318,"# generated using pymatgen data_ZrNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98678341 _cell_length_b 6.98678341 _cell_length_c 6.98678341 _cell_angle_alpha 43.48885745 _cell_angle_beta 30.37276475 _cell_angle_gamma 30.37276475 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiP _chemical_formula_sum 'Zr2 Ni2 P2' _cell_volume 86.95702970 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74727638 0.74727638 1 Zr Zr1 1 0.50000000 0.49727638 -0.00272362 1 Ni Ni2 1 -0.50000000 0.91494288 0.41494288 1 Ni Ni3 1 0.00000000 0.16494285 0.16494285 1 P P4 1 0.00000000 0.33007243 0.33007243 1 P P5 1 0.50000000 0.08007240 -0.41992760 1 " BCNiZr,agm002137577,0.477430132680292,537.5741011211693,392.8893554998283,4.038519188860758,"# generated using pymatgen data_ZrNiBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35820831 _cell_length_b 3.35820831 _cell_length_c 7.42694969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiBC _chemical_formula_sum 'Zr2 Ni2 B2 C2' _cell_volume 83.75789322 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84072046 1 Zr Zr1 1 0.00000000 0.50000000 0.15927954 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.50000000 1 B B4 1 0.00000000 0.50000000 0.65824512 1 B B5 1 0.50000000 0.00000000 0.34175488 1 C C6 1 0.50000000 0.00000000 0.13607740 1 C C7 1 0.00000000 0.50000000 0.86392260 1 " HZr,agm002216561,0.4058184393154376,340.5429720273473,173.70785058580864,0.8055912259237895,"# generated using pymatgen data_ZrH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18524885 _cell_length_b 3.18524885 _cell_length_c 5.00599762 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrH _chemical_formula_sum 'Zr2 H2' _cell_volume 50.78990196 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.50000000 0.00000000 1 Zr Zr1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.25000003 1 H H3 1 0.00000000 0.00000000 0.75000003 1 " MoHfTaOs,agm001391538,0.3046377025149281,234.27120252989585,215.57242392262887,0.121970628433595,"# generated using pymatgen data_HfTaMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53120197 _cell_length_b 4.53120197 _cell_length_c 4.53120197 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaMoOs _chemical_formula_sum 'Hf1 Ta1 Mo1 Os1' _cell_volume 65.78475531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " ScCuPd2,agm002238807,0.1453067267644997,224.3968419676624,190.2074122499424,8.911850654288601e-13,"# generated using pymatgen data_ScCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63788992 _cell_length_b 4.63788992 _cell_length_c 4.63788992 _cell_angle_alpha 75.53196485 _cell_angle_beta 51.32368984 _cell_angle_gamma 51.32368984 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuPd2 _chemical_formula_sum 'Sc1 Cu1 Pd2' _cell_volume 59.15990773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.50000011 0.50000011 1 Pd Pd2 1 -0.50000000 0.75000005 0.25000005 1 Pd Pd3 1 0.50000000 0.25000005 -0.24999995 1 " Zr2RuRh,agm001233523,0.544513124359665,187.1170767050099,168.39857465769384,2.878038379286281,"# generated using pymatgen data_Zr2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59678566 _cell_length_b 4.59678566 _cell_length_c 3.23133806 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2RuRh _chemical_formula_sum 'Zr2 Ru1 Rh1' _cell_volume 68.27959002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " TaV2Zr,subst1343386,1.7161610176515825,176.8479730799915,145.94246554467037,21.558425830504422,"# generated using pymatgen data_ZrTaV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18390235 _cell_length_b 3.18390235 _cell_length_c 6.50034430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaV2 _chemical_formula_sum 'Zr1 Ta1 V2' _cell_volume 65.89551232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77679684 1 V V1 1 0.00000000 0.00000000 0.22320316 1 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 Ta Ta3 1 0.50000000 0.50000000 0.00000000 1 " CGeNb2,agm002140076,0.3996871067488461,445.0118550745306,315.9941394800184,1.3433103021212072,"# generated using pymatgen data_Nb2GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21479176 _cell_length_b 3.21479063 _cell_length_c 12.58799292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2GeC _chemical_formula_sum 'Nb4 Ge2 C2' _cell_volume 112.66593148 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.40761984 1 Nb Nb1 1 0.66666672 0.33333345 0.59238014 1 Nb Nb2 1 0.66666672 0.33333345 0.90761981 1 Nb Nb3 1 0.33333351 0.66666701 0.09238016 1 Ge Ge4 1 0.33333351 0.66666701 0.74999997 1 Ge Ge5 1 0.66666672 0.33333345 0.25000000 1 C C6 1 0.00000000 0.00000000 0.50000000 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " ScYLa2,agm003182017,0.7901804088539823,120.73972568854326,103.82514784937143,4.954531221851922,"# generated using pymatgen data_La2YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94950532 _cell_length_b 5.94950532 _cell_length_c 5.94950532 _cell_angle_alpha 74.32221753 _cell_angle_beta 50.57159236 _cell_angle_gamma 50.57159236 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2YSc _chemical_formula_sum 'La2 Y1 Sc1' _cell_volume 122.47740682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999984 0.74999984 1 La La1 1 0.50000000 0.74999984 0.24999984 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 1.00000000 0.49999979 0.49999979 1 " Ti2RuRh,agm002190662,0.602166851098719,229.3394524617757,201.79934617612764,4.799664053923471,"# generated using pymatgen data_Ti2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32251724 _cell_length_b 4.32251724 _cell_length_c 4.32251724 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2RuRh _chemical_formula_sum 'Ti2 Ru1 Rh1' _cell_volume 57.10777037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " V4HfW,agm001186599,0.7219245599887921,250.58986328981783,193.83825258096047,7.561741865006143,"# generated using pymatgen data_HfV4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99431702 _cell_length_b 4.99431702 _cell_length_c 4.99431702 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfV4W _chemical_formula_sum 'Hf1 V4 W1' _cell_volume 88.08730439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.37483870 0.87548390 0.37483870 1 V V2 1 0.37483870 0.37483870 0.87548390 1 V V3 1 0.37483870 0.37483870 0.37483870 1 V V4 1 0.87548390 0.37483870 0.37483870 1 W W5 1 0.75000000 0.75000000 0.75000000 1 " Sc3Ni2Cu,agm002313787,0.3414556230908593,207.96510097731635,167.9287305570694,0.2517077518165423,"# generated using pymatgen data_Sc3CuNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14887692 _cell_length_b 3.14887692 _cell_length_c 9.50882422 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3CuNi2 _chemical_formula_sum 'Sc3 Cu1 Ni2' _cell_volume 94.28404126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67577039 1 Sc Sc2 1 0.00000000 0.00000000 0.32422975 1 Cu Cu3 1 0.50000000 0.50000000 0.50000007 1 Ni Ni4 1 0.50000000 0.50000000 0.83752578 1 Ni Ni5 1 0.50000000 0.50000000 0.16247436 1 " Tc3Os,agm003263778,0.6947088323050234,251.3849908394224,233.15103557507032,8.226511000320984,"# generated using pymatgen data_Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46129506 _cell_length_b 5.46129315 _cell_length_c 4.32511085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Os _chemical_formula_sum 'Tc6 Os2' _cell_volume 111.71692009 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83340410 0.16659600 0.24999994 1 Tc Tc1 1 0.16659613 0.83340446 0.74999981 1 Tc Tc2 1 0.83340423 0.66680846 0.24999994 1 Tc Tc3 1 0.16659600 0.33319200 0.74999981 1 Tc Tc4 1 0.33319190 0.16659600 0.24999994 1 Tc Tc5 1 0.66680833 0.83340446 0.74999981 1 Os Os6 1 0.33333351 0.66666701 0.24999994 1 Os Os7 1 0.66666672 0.33333345 0.74999981 1 " H2Ti2Sn,agm002924457,0.3492627295128845,426.29913405804905,284.80428391941774,0.5057227917670002,"# generated using pymatgen data_Ti2SnH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17464877 _cell_length_b 5.17464877 _cell_length_c 5.17464877 _cell_angle_alpha 58.01937087 _cell_angle_beta 40.10935149 _cell_angle_gamma 40.10935149 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnH2 _chemical_formula_sum 'Ti2 Sn1 H2' _cell_volume 56.99785007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67024231 0.67024231 1 Ti Ti1 1 0.00000000 0.32975777 0.32975777 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000004 0.25000004 1 H H4 1 0.50000000 0.25000004 0.75000004 1 " Ni2ZrSn,agm002348054,0.5846174874542508,141.2181187614359,115.95126862957488,2.51902129788112,"# generated using pymatgen data_ZrNi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40691350 _cell_length_b 4.40691350 _cell_length_c 4.40691350 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNi2Sn _chemical_formula_sum 'Zr1 Ni2 Sn1' _cell_volume 60.51855920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Ni Ni1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " Cr2Rh,agm003203673,0.5716717365468431,318.7017769461737,285.3604793037385,5.7551533793902285,"# generated using pymatgen data_Cr2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66502916 _cell_length_b 4.66502916 _cell_length_c 4.66502916 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Rh _chemical_formula_sum 'Cr4 Rh2' _cell_volume 71.78737792 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.12500000 0.87500000 -0.62500000 1 Cr Cr1 1 -0.62500000 0.87500000 -0.12500000 1 Cr Cr2 1 -0.12500000 0.87500000 -0.12500000 1 Cr Cr3 1 -0.12500000 0.37500000 -0.12500000 1 Rh Rh4 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh5 1 -0.50000000 1.50000000 -0.50000000 1 " LiAlZrOs,agm001381700,0.5582214162000094,257.7729569938477,193.54583528402296,3.616934272023921,"# generated using pymatgen data_LiZrAlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43584734 _cell_length_b 4.43584734 _cell_length_c 4.43584734 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrAlOs _chemical_formula_sum 'Li1 Zr1 Al1 Os1' _cell_volume 61.71841660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " PRhLa,agm002178835,1.6671397123449596,132.31548072910877,76.2235287091761,11.273281387578306,"# generated using pymatgen data_LaPRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09046415 _cell_length_b 4.09046272 _cell_length_c 8.26257805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPRh _chemical_formula_sum 'La2 P2 Rh2' _cell_volume 119.72674769 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.50000000 1 La La1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.66666672 0.33333345 0.24999998 1 P P3 1 0.33333351 0.66666701 0.74999998 1 Rh Rh4 1 0.33333351 0.66666701 0.24999998 1 Rh Rh5 1 0.66666672 0.33333345 0.74999998 1 " Sc2Rh,agm002184057,0.6635089949741051,183.68391141873693,137.69482967389516,4.338462465535108,"# generated using pymatgen data_Sc2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34048489 _cell_length_b 5.34048489 _cell_length_c 5.34048489 _cell_angle_alpha 114.67226841 _cell_angle_beta 73.06501638 _cell_angle_gamma 73.06501638 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Rh _chemical_formula_sum 'Sc4 Rh2' _cell_volume 116.52065869 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32384562 0.17615482 1 Sc Sc1 1 -0.50000000 0.67615460 -0.17615460 1 Sc Sc2 1 -0.14769080 0.82384562 0.32384562 1 Sc Sc3 1 0.14769080 0.17615460 -0.32384540 1 Rh Rh4 1 0.00000000 0.25000011 0.25000011 1 Rh Rh5 1 0.00000000 0.75000033 0.75000033 1 " LiNiGeRu,agm001284657,0.1583649750972604,282.40646406782287,215.07517141511377,3.0051792703055527e-09,"# generated using pymatgen data_LiNiGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04843137 _cell_length_b 4.04843137 _cell_length_c 4.04843137 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiGeRu _chemical_formula_sum 'Li1 Ni1 Ge1 Ru1' _cell_volume 46.91863259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " ScTcRuTa,agm001312409,0.3306560907033123,257.68225025944,234.91371468036672,0.2733030177969783,"# generated using pymatgen data_ScTaTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45686567 _cell_length_b 4.45686567 _cell_length_c 4.45686567 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTaTcRu _chemical_formula_sum 'Sc1 Ta1 Tc1 Ru1' _cell_volume 62.59989955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " AlSc2Tl,agm003191226,0.3240362327132515,223.11438846822483,165.5292894651798,0.1631647350393917,"# generated using pymatgen data_Sc2AlTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15779779 _cell_length_b 3.15779779 _cell_length_c 8.26491362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlTl _chemical_formula_sum 'Sc2 Al1 Tl1' _cell_volume 82.41513046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73472983 1 Sc Sc1 1 0.00000000 0.00000000 0.26527009 1 Al Al2 1 0.50000000 0.50000000 0.49999996 1 Tl Tl3 1 0.50000000 0.50000000 0.00000000 1 " AlZrCd2,agm003191156,0.1881480038997784,227.19769763983103,190.6786826664213,1.5369941077543243e-05,"# generated using pymatgen data_ZrAlCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17659621 _cell_length_b 4.17659621 _cell_length_c 4.40584957 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlCd2 _chemical_formula_sum 'Zr1 Al1 Cd2' _cell_volume 76.85544548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.50000000 1 Cd Cd2 1 0.00000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.00000000 0.00000000 1 " MgZn2Rh,agm003186609,0.3388181611346705,192.7192570540423,152.25793397683182,0.2150669991636397,"# generated using pymatgen data_MgZn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81590322 _cell_length_b 4.81590322 _cell_length_c 4.81590322 _cell_angle_alpha 66.72521995 _cell_angle_beta 45.76758396 _cell_angle_gamma 45.76758396 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn2Rh _chemical_formula_sum 'Mg1 Zn2 Rh1' _cell_volume 56.42627024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000028 0.25000028 1 Zn Zn2 1 0.50000000 0.25000028 0.75000028 1 Rh Rh3 1 0.00000000 0.50000019 0.50000019 1 " VW,agm001417217,0.3559889421726279,306.94356042259733,262.46007875725195,0.5336223698858912,"# generated using pymatgen data_VW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06249032 _cell_length_b 3.06249032 _cell_length_c 6.09664955 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VW _chemical_formula_sum 'V2 W2' _cell_volume 57.17954326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.12018833 1 V V1 1 0.00000000 0.50000000 0.87981147 1 W W2 1 0.50000000 0.00000000 0.63122473 1 W W3 1 0.00000000 0.50000000 0.36877502 1 " CaNbRh2,agm001149804,0.5112672083261237,179.02389040326534,154.93390442905638,2.100527597157349,"# generated using pymatgen data_CaNbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14810379 _cell_length_b 3.14810379 _cell_length_c 7.24566623 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbRh2 _chemical_formula_sum 'Ca1 Nb1 Rh2' _cell_volume 71.80859155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.79937904 1 Rh Rh3 1 0.00000000 0.00000000 0.20062087 1 " CNiY2Ag,agm001610612,0.3549280878721315,352.9968195503879,206.11052465527897,0.4110129482112693,"# generated using pymatgen data_Y2NiAgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95289176 _cell_length_b 4.95289176 _cell_length_c 3.64755219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2NiAgC _chemical_formula_sum 'Y2 Ni1 Ag1 C1' _cell_volume 89.47860166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.49999973 1 Ag Ag3 1 0.50000000 0.50000000 0.49999973 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " AlW,agm003190355,0.3229455652998715,280.9878151424373,240.0722892898902,0.2298088815668242,"# generated using pymatgen data_AlW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23948793 _cell_length_b 3.23948793 _cell_length_c 5.80417757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlW _chemical_formula_sum 'Al2 W2' _cell_volume 60.91067640 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.87550410 1 Al Al1 1 0.00000000 0.50000000 0.12449612 1 W W2 1 0.50000000 0.00000000 0.38269271 1 W W3 1 0.00000000 0.50000000 0.61730751 1 " SiRe,agm003264855,0.6551217502772195,249.43384922366752,177.7390472521852,5.415231878765871,"# generated using pymatgen data_ReSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75721261 _cell_length_b 4.75721261 _cell_length_c 4.75721261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSi _chemical_formula_sum 'Re4 Si4' _cell_volume 107.66082048 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.13537890 0.13537890 0.13537890 1 Re Re1 1 0.36462110 0.86462110 0.63537890 1 Re Re2 1 0.86462110 0.63537890 0.36462110 1 Re Re3 1 0.63537890 0.36462110 0.86462110 1 Si Si4 1 0.84478120 0.84478120 0.84478120 1 Si Si5 1 0.65521880 0.15521880 0.34478120 1 Si Si6 1 0.15521880 0.34478120 0.65521880 1 Si Si7 1 0.34478120 0.65521880 0.15521880 1 " Zr5Tc,agm003198810,0.9661121809704536,171.38830021087048,151.54359527316475,10.584537100935428,"# generated using pymatgen data_Zr5Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25715610 _cell_length_b 3.25715610 _cell_length_c 11.62853584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Tc _chemical_formula_sum 'Zr5 Tc1' _cell_volume 123.36790246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.86422075 1 Zr Zr1 1 0.00000000 0.00000000 0.13577920 1 Zr Zr2 1 0.50000000 0.50000000 0.68254437 1 Zr Zr3 1 0.50000000 0.50000000 0.31745557 1 Zr Zr4 1 0.00000000 0.00000000 0.49999997 1 Tc Tc5 1 0.50000000 0.50000000 0.00000000 1 " MgPd5,agm003201334,0.2498171638661108,197.49139818104476,175.34876593331597,0.009236370196089,"# generated using pymatgen data_MgPd5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29204652 _cell_length_b 5.29204899 _cell_length_c 5.29204652 _cell_angle_alpha 53.36707652 _cell_angle_beta 53.36704552 _cell_angle_gamma 53.36707652 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd5 _chemical_formula_sum 'Mg1 Pd5' _cell_volume 88.52590960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000045 0.83149006 0.16850925 1 Pd Pd2 1 0.16850905 0.49999928 0.83149144 1 Pd Pd3 1 0.33194495 0.33194431 0.33194495 1 Pd Pd4 1 0.66805558 0.66805429 0.66805558 1 Pd Pd5 1 0.83149123 0.16850850 0.50000004 1 " ScCr4W,agm003204441,0.320161758383324,338.5557826677221,301.43111429864626,0.2678588961946307,"# generated using pymatgen data_ScCr4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83801067 _cell_length_b 4.83801067 _cell_length_c 4.83801067 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCr4W _chemical_formula_sum 'Sc1 Cr4 W1' _cell_volume 80.07288365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Cr Cr1 1 -0.37471670 1.62528330 -0.37471670 1 Cr Cr2 1 -0.37471670 1.62528330 -0.87584990 1 Cr Cr3 1 -0.37471670 1.12415010 -0.37471670 1 Cr Cr4 1 -0.87584990 1.62528330 -0.37471670 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " RuTa3,agm003186133,0.2647588651917213,221.1534919613956,206.99020949689373,0.0245047016246771,"# generated using pymatgen data_Ta3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18445403 _cell_length_b 3.18445403 _cell_length_c 6.49760777 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Ru _chemical_formula_sum 'Ta3 Ru1' _cell_volume 65.89059947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ta Ta1 1 0.50000000 0.50000000 0.24352683 1 Ta Ta2 1 0.50000000 0.50000000 0.75647336 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Li2AlZn,agm002283378,0.2787692975402915,355.9105611840126,288.6122869498305,0.0643336386361119,"# generated using pymatgen data_Li2AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33913741 _cell_length_b 4.33913741 _cell_length_c 4.33913741 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AlZn _chemical_formula_sum 'Li2 Al1 Zn1' _cell_volume 57.76904808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.50000000 1.50000000 -0.50000000 1 Zn Zn3 1 -0.25000000 0.75000000 -0.25000000 1 " AlInHf2,agm001154052,0.3269286475772318,204.7216523005222,162.06264431080274,0.172005410319572,"# generated using pymatgen data_Hf2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01076061 _cell_length_b 3.01076061 _cell_length_c 8.62068676 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2AlIn _chemical_formula_sum 'Hf2 Al1 In1' _cell_volume 78.14376191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76974116 1 Hf Hf1 1 0.00000000 0.00000000 0.23025867 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.49999993 1 " GeTi3,subst132177,1.497015791415828,176.1300795571021,9.836221517817126,1.2355427539272867,"# generated using pymatgen data_Ti3Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95876198 _cell_length_b 3.95876198 _cell_length_c 3.95876198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ge _chemical_formula_sum 'Ti3 Ge1' _cell_volume 62.04091166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti1 1 0.50000000 0.00000000 0.50000000 1 Ti Ti2 1 0.00000000 0.50000000 0.50000000 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 " Tc2RuOs,agm003188242,0.5015739604303271,281.5284399594029,266.6747096586793,3.3477857119993604,"# generated using pymatgen data_Tc2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71280579 _cell_length_b 4.31061856 _cell_length_c 4.71571100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2OsRu _chemical_formula_sum 'Tc2 Os1 Ru1' _cell_volume 55.14491610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04171022 1 Tc Tc1 1 0.00000000 0.50000006 0.71048469 1 Os Os2 1 0.50000000 0.00000000 0.54133100 1 Ru Ru3 1 0.50000000 0.50000006 0.20647368 1 " Be4ZrIr,agm003202351,0.8783901174559269,414.7072675083731,259.8648530098951,15.48993070125852,"# generated using pymatgen data_ZrBe4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51936239 _cell_length_b 4.51936239 _cell_length_c 4.51936239 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe4Ir _chemical_formula_sum 'Zr1 Be4 Ir1' _cell_volume 65.27043441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.37515010 0.37515010 0.87454970 1 Be Be2 1 0.87454970 0.37515010 0.37515010 1 Be Be3 1 0.37515010 0.37515010 0.37515010 1 Be Be4 1 0.37515010 0.87454970 0.37515010 1 Ir Ir5 1 0.75000000 0.75000000 0.75000000 1 " Hf4Re6W2,subst193718,0.7989951548404064,184.50929047484584,166.9366422584702,8.136978079326534,"# generated using pymatgen data_Hf2Re3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28264108 _cell_length_b 5.28264108 _cell_length_c 8.53170276 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Re3W _chemical_formula_sum 'Hf4 Re6 W2' _cell_volume 206.19045467 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43860989 1 Hf Hf1 1 0.66666700 0.33333300 0.93860989 1 Hf Hf2 1 0.66666700 0.33333300 0.56139011 1 Hf Hf3 1 0.33333300 0.66666700 0.06139011 1 Re Re4 1 0.65640227 0.82820114 0.75000000 1 Re Re5 1 0.34359773 0.17179886 0.25000000 1 Re Re6 1 0.82820114 0.17179886 0.25000000 1 Re Re7 1 0.17179886 0.34359773 0.75000000 1 Re Re8 1 0.17179886 0.82820114 0.75000000 1 Re Re9 1 0.82820114 0.65640227 0.25000000 1 W W10 1 0.00000000 0.00000000 0.50000000 1 W W11 1 1.00000000 1.00000000 1.00000000 1 " Al2TcPt,agm003191220,0.2687917778464981,286.6090908369139,230.91411590251084,0.0331858895516297,"# generated using pymatgen data_Al2TcPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17445621 _cell_length_b 4.17445621 _cell_length_c 3.17865221 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TcPt _chemical_formula_sum 'Al2 Tc1 Pt1' _cell_volume 55.39146251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.50000026 1 Pt Pt3 1 0.50000000 0.50000000 0.50000026 1 " MoTa7,subst419417,0.7238204521970935,182.19534938480797,162.72463625892416,6.358673008105686,"# generated using pymatgen data_Ta7Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25308922 _cell_length_b 4.62457035 _cell_length_c 9.20969507 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta7Mo _chemical_formula_sum 'Ta7 Mo1' _cell_volume 138.55194155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.50000000 0.00000000 0.23994862 1 Ta Ta2 1 0.00000000 0.00000000 0.50000000 1 Ta Ta3 1 0.50000000 0.00000000 0.76005138 1 Ta Ta4 1 0.50000000 0.50000000 0.00000000 1 Ta Ta5 1 0.00000000 0.50000000 0.25301761 1 Ta Ta6 1 0.50000000 0.50000000 0.50000000 1 Ta Ta7 1 0.00000000 0.50000000 0.74698239 1 " Sc2AsSe,agm003186244,0.2787762603034731,259.541663738284,215.0116186378248,0.047936660305732,"# generated using pymatgen data_Sc2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64657502 _cell_length_b 6.64657447 _cell_length_c 6.64657502 _cell_angle_alpha 33.37075964 _cell_angle_beta 33.37073230 _cell_angle_gamma 33.37075964 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AsSe _chemical_formula_sum 'Sc2 As1 Se1' _cell_volume 79.10704056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75400450 0.75400677 0.75400450 1 Sc Sc1 1 0.24599404 0.24599478 0.24599404 1 As As2 1 0.49999925 0.50000076 0.49999925 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 " HCuMo2Tc,subst1600578,0.8445531960708753,310.75174545892474,208.3433975032481,11.49129281862782,"# generated using pymatgen data_CuTcMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89525162 _cell_length_b 3.89525162 _cell_length_c 3.84317426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTcMo2H _chemical_formula_sum 'Tc1 Cu1 Mo2 H1' _cell_volume 58.31242610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.50000000 1 Cu Cu4 1 0.50000000 0.50000000 0.50000000 1 " H2NaCa2,agm002925283,0.2813740420199545,675.7588259106088,264.3104011676388,0.0655781277198251,"# generated using pymatgen data_Na(CaH)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72265811 _cell_length_b 7.72265811 _cell_length_c 7.72265811 _cell_angle_alpha 42.11215581 _cell_angle_beta 29.43464777 _cell_angle_gamma 29.43464777 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na(CaH)2 _chemical_formula_sum 'Na1 Ca2 H2' _cell_volume 110.96563411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.00000000 0.66969790 0.66969790 1 Ca Ca2 1 0.00000000 0.33030221 0.33030221 1 H H3 1 0.50000000 0.75000008 0.25000008 1 H H4 1 0.50000000 0.25000008 0.75000008 1 " GeMo6Os,subst74071,0.9524238199832714,219.23152237905663,190.97581125336535,13.031017029939639,"# generated using pymatgen data_GeMo6Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93239873 _cell_length_b 4.93239873 _cell_length_c 4.93239873 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeMo6Os _chemical_formula_sum 'Ge1 Mo6 Os1' _cell_volume 119.99814494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.50000000 0.75376733 1 Mo Mo2 1 0.50000000 0.24623267 0.00000000 1 Mo Mo3 1 0.75376733 0.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.24623267 1 Mo Mo5 1 0.50000000 0.75376733 0.00000000 1 Mo Mo6 1 0.24623267 0.00000000 0.50000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " IrRu,subst17771,0.5109902600607107,251.9939894552148,244.37314894291688,3.297824500581524,"# generated using pymatgen data_IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65691503 _cell_length_b 4.65691503 _cell_length_c 4.65691503 _cell_angle_alpha 33.49514738 _cell_angle_beta 33.49514738 _cell_angle_gamma 33.49514738 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRu _chemical_formula_sum 'Ir1 Ru1' _cell_volume 27.39437245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.50000000 1 " Rh3Ta,agm002235400,0.2940969363025789,256.9225168793553,238.02759268353,0.0950098277527091,"# generated using pymatgen data_TaRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47246229 _cell_length_b 5.47246037 _cell_length_c 4.39252658 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRh3 _chemical_formula_sum 'Ta2 Rh6' _cell_volume 113.92272957 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000012 1 Ta Ta1 1 0.66666672 0.33333345 0.75000025 1 Rh Rh2 1 0.67151978 0.83576017 0.75000025 1 Rh Rh3 1 0.16424029 0.32848059 0.75000025 1 Rh Rh4 1 0.16424038 0.83576017 0.75000025 1 Rh Rh5 1 0.32848055 0.16424029 0.25000012 1 Rh Rh6 1 0.83575994 0.67151988 0.25000012 1 Rh Rh7 1 0.83575985 0.16424029 0.25000012 1 " Mg2Pd,agm002159783,0.1750542649730746,269.492405004414,225.06490497336495,1.0192392017746984e-06,"# generated using pymatgen data_Mg2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26980833 _cell_length_b 5.26980833 _cell_length_c 5.26980833 _cell_angle_alpha 115.54523472 _cell_angle_beta 73.47771664 _cell_angle_gamma 73.47771664 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Pd _chemical_formula_sum 'Mg4 Pd2' _cell_volume 111.69860207 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17749600 -0.67749600 1 Mg Mg1 1 0.14500800 0.67749645 0.17749645 1 Mg Mg2 1 -0.50000000 0.82250445 0.67749645 1 Mg Mg3 1 -0.14500800 0.32250400 -0.17749600 1 Pd Pd4 1 0.00000000 0.25000022 0.25000022 1 Pd Pd5 1 0.00000000 0.75000079 0.75000079 1 " Re3Os,agm003264286,0.6369428346384937,210.20126708844668,197.55778519397396,5.528836578686794,"# generated using pymatgen data_Re3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49708279 _cell_length_b 5.49708086 _cell_length_c 4.38883791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Os _chemical_formula_sum 'Re6 Os2' _cell_volume 114.85357721 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83412539 0.16587477 0.25000013 1 Re Re1 1 0.16587484 0.83412569 0.75000038 1 Re Re2 1 0.83412546 0.66825092 0.25000013 1 Re Re3 1 0.16587477 0.33174955 0.75000038 1 Re Re4 1 0.33174939 0.16587477 0.25000013 1 Re Re5 1 0.66825084 0.83412569 0.75000038 1 Os Os6 1 0.33333351 0.66666701 0.25000013 1 Os Os7 1 0.66666672 0.33333345 0.75000038 1 " S2KZr,agm003823996,0.9553019421189084,176.68114769340534,116.78269876513735,8.10050264092699,"# generated using pymatgen data_KZrS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67048853 _cell_length_b 7.67049007 _cell_length_c 7.67048853 _cell_angle_alpha 27.79541192 _cell_angle_beta 27.79539183 _cell_angle_gamma 27.79541192 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZrS2 _chemical_formula_sum 'K1 Zr1 S2' _cell_volume 86.65345046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000053 0.49999873 0.50000053 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.73449162 0.73448897 0.73449162 1 S S3 1 0.26550944 0.26550848 0.26550944 1 " CAlNb2,agm003263108,0.2853661194147963,454.3531771964695,328.2070568353149,0.0952422437308809,"# generated using pymatgen data_Nb2AlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09543372 _cell_length_b 3.09543264 _cell_length_c 13.84975981 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2AlC _chemical_formula_sum 'Nb4 Al2 C2' _cell_volume 114.92531161 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41154087 1 Nb Nb1 1 0.66666672 0.33333345 0.58845911 1 Nb Nb2 1 0.66666672 0.33333345 0.91154087 1 Nb Nb3 1 0.33333351 0.66666701 0.08845913 1 Al Al4 1 0.33333351 0.66666701 0.74999999 1 Al Al5 1 0.66666672 0.33333345 0.24999999 1 C C6 1 0.00000000 0.00000000 0.50000000 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " V2Tc,agm001851000,0.2070387370782283,359.2342734201302,335.5039380839594,0.0004586637987733,"# generated using pymatgen data_V2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94620675 _cell_length_b 4.94620675 _cell_length_c 4.94620675 _cell_angle_alpha 50.26143561 _cell_angle_beta 34.95095053 _cell_angle_gamma 34.95095053 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Tc _chemical_formula_sum 'V2 Tc1' _cell_volume 39.51779103 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16582144 0.16582144 1 V V1 1 0.00000000 0.83417869 0.83417869 1 Tc Tc2 1 0.00000000 0.50000007 0.50000007 1 " LiRh2Hf,agm001212340,0.3154558708687903,202.99260168892224,150.8063700019721,0.1178328198191117,"# generated using pymatgen data_LiHfRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24715405 _cell_length_b 4.24715405 _cell_length_c 3.23315027 _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 58.32059108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Hf Hf1 1 0.00000000 0.00000000 0.50000013 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 " RhScTiZr,subst1343074,1.6525722917360055,154.42747804375327,125.8346242956793,17.918118042311306,"# generated using pymatgen data_ZrScTiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64158285 _cell_length_b 4.64158285 _cell_length_c 4.64158285 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScTiRh _chemical_formula_sum 'Zr1 Sc1 Ti1 Rh1' _cell_volume 70.71040445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.25000000 0.25000000 0.25000000 1 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.75000000 0.75000000 0.75000000 1 " Ni3W,agm002167723,0.2815185535409626,270.2365016266057,236.76730778393528,0.0590175698247436,"# generated using pymatgen data_Ni3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44078936 _cell_length_b 4.44078936 _cell_length_c 4.44078936 _cell_angle_alpha 68.68633583 _cell_angle_beta 47.02049502 _cell_angle_gamma 47.02049502 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3W _chemical_formula_sum 'Ni3 W1' _cell_volume 46.02623064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000005 0.25000005 1 Ni Ni1 1 0.50000000 0.25000005 -0.24999995 1 Ni Ni2 1 0.00000000 0.50000014 0.50000014 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " CrNbRuTa,agm001312770,0.1860816386843871,293.2965851253661,263.3547259808348,1.435101649009963e-05,"# generated using pymatgen data_TaNbCrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38510863 _cell_length_b 4.38510863 _cell_length_c 4.38510863 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbCrRu _chemical_formula_sum 'Ta1 Nb1 Cr1 Ru1' _cell_volume 59.62468128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " MoPt3,agm003165281,0.3654123947367529,211.4237494856087,187.57341916419892,0.4562668566089976,"# generated using pymatgen data_MoPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74153641 _cell_length_b 2.74153641 _cell_length_c 7.95218550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPt3 _chemical_formula_sum 'Mo1 Pt3' _cell_volume 59.76880024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.00000000 0.49999993 1 Pt Pt2 1 0.50000000 0.50000000 0.24032181 1 Pt Pt3 1 0.50000000 0.50000000 0.75967805 1 " BeNbRh,agm001840575,1.2169772346643837,233.19369632329693,166.3183402673302,16.674476965593186,"# generated using pymatgen data_BeNbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20967460 _cell_length_b 5.20967460 _cell_length_c 5.20967460 _cell_angle_alpha 45.37069916 _cell_angle_beta 31.65117943 _cell_angle_gamma 31.65117943 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbRh _chemical_formula_sum 'Be1 Nb1 Rh1' _cell_volume 38.80829473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.31117901 0.31117901 1 Nb Nb1 1 0.00000000 0.99583021 0.99583021 1 Rh Rh2 1 0.00000000 0.69299034 0.69299034 1 " Cr2Rh3,agm003286818,0.6626806483803367,253.38149806008005,230.09599350899063,7.188958380413386,"# generated using pymatgen data_Cr2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.23306101 _cell_length_b 9.23306101 _cell_length_c 9.23306101 _cell_angle_alpha 23.39398037 _cell_angle_beta 16.48416893 _cell_angle_gamma 16.48416893 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Rh3 _chemical_formula_sum 'Cr2 Rh3' _cell_volume 63.35990014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.39985319 0.39985319 1 Cr Cr1 1 0.00000000 0.60014684 0.60014684 1 Rh Rh2 1 0.00000000 0.19291739 0.19291739 1 Rh Rh3 1 0.00000000 0.80708264 0.80708264 1 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 " ZnZr2Mo,agm003192816,0.7416721062729981,189.73888835374055,158.734201752548,6.584540784143002,"# generated using pymatgen data_Zr2ZnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38624359 _cell_length_b 3.38624359 _cell_length_c 6.29914789 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnMo _chemical_formula_sum 'Zr2 Zn1 Mo1' _cell_volume 72.23009654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25765655 1 Zr Zr1 1 0.00000000 0.00000000 0.74234329 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.49999989 1 " LiMgRh,agm003159779,0.225398796072544,275.4836579046754,167.3032861909658,0.0015139951451172,"# generated using pymatgen data_LiMgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80158634 _cell_length_b 4.80158634 _cell_length_c 4.80158634 _cell_angle_alpha 56.20080254 _cell_angle_beta 38.90922904 _cell_angle_gamma 38.90922904 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgRh _chemical_formula_sum 'Li1 Mg1 Rh1' _cell_volume 43.33000759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01470349 0.01470349 1 Mg Mg1 1 0.00000000 0.32450612 0.32450612 1 Rh Rh2 1 0.00000000 0.66079069 0.66079069 1 " TcRuRe2,agm003780812,0.8611806803545595,217.93391213209944,203.64188825688845,11.520883018461983,"# generated using pymatgen data_Re2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71258036 _cell_length_b 2.71258036 _cell_length_c 7.69556065 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcRu _chemical_formula_sum 'Re2 Tc1 Ru1' _cell_volume 56.62464494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75137186 1 Re Re1 1 0.00000000 0.00000000 0.24862828 1 Tc Tc2 1 0.50000000 0.50000000 0.50000007 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Ti2Zn,agm003160747,0.5464092625910196,252.7880739248667,198.00504204254105,3.4347019511482983,"# generated using pymatgen data_Ti2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72413741 _cell_length_b 5.72413741 _cell_length_c 5.72413741 _cell_angle_alpha 43.10906239 _cell_angle_beta 30.11420042 _cell_angle_gamma 30.11420042 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Zn _chemical_formula_sum 'Ti2 Zn1' _cell_volume 47.08923029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33642624 0.33642624 1 Ti Ti1 1 0.00000000 0.66357379 0.66357379 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 " Nb5Ru,subst1397370,0.4344749346651381,240.76435954315963,215.74728747460352,1.4300425365187126,"# generated using pymatgen data_Nb5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21727893 _cell_length_b 3.21727893 _cell_length_c 9.72440973 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5Ru _chemical_formula_sum 'Nb5 Ru1' _cell_volume 100.65623419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65991285 1 Nb Nb1 1 0.50000000 0.50000000 0.83071030 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.50000000 0.50000000 0.16928970 1 Nb Nb4 1 0.00000000 0.00000000 0.34008715 1 Ru Ru5 1 0.50000000 0.50000000 0.50000000 1 " AlCuRh2,agm002134693,0.2575584939534016,223.67979297209544,187.28341374155104,0.0153176458925272,"# generated using pymatgen data_AlCuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15825863 _cell_length_b 4.15825863 _cell_length_c 2.95232620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuRh2 _chemical_formula_sum 'Al1 Cu1 Rh2' _cell_volume 51.04901133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000028 1 Rh Rh3 1 0.50000000 0.00000000 0.50000028 1 " V2TcW,agm001146303,0.2561356187554017,324.7394825803882,288.6789344583541,0.0218456947710796,"# generated using pymatgen data_V2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01611006 _cell_length_b 3.01611006 _cell_length_c 6.05552258 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcW _chemical_formula_sum 'V2 Tc1 W1' _cell_volume 55.08660381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75416187 1 V V1 1 0.00000000 0.00000000 0.24583808 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999995 1 " NaP2Ni2,agm002166069,0.3464219428838505,330.635852023926,255.4267646555974,0.426844294678514,"# generated using pymatgen data_Na(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32838648 _cell_length_b 5.32838648 _cell_length_c 5.32838648 _cell_angle_alpha 61.03542275 _cell_angle_beta 42.08644752 _cell_angle_gamma 42.08644752 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na(NiP)2 _chemical_formula_sum 'Na1 Ni2 P2' _cell_volume 67.21277698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.50000000 0.75000004 0.25000004 1 Ni Ni2 1 0.50000000 0.25000004 0.75000004 1 P P3 1 0.00000000 0.37648737 0.37648737 1 P P4 1 0.00000000 0.62351267 0.62351267 1 " Ru2ReIr,agm003165295,0.6876101975324407,230.38416388163577,218.8717775100236,7.516887171370823,"# generated using pymatgen data_ReIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65233651 _cell_length_b 4.65233651 _cell_length_c 4.65233651 _cell_angle_alpha 70.88736958 _cell_angle_beta 48.41632656 _cell_angle_gamma 48.41632656 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReIrRu2 _chemical_formula_sum 'Re1 Ir1 Ru2' _cell_volume 55.17514748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000020 0.75000020 1 Ir Ir1 1 0.00000000 0.50000015 0.50000015 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.75000020 0.25000020 1 " HFe3W,agm002492567,0.2770008321065778,448.3919106700041,344.284724866951,0.0712807631858352,"# generated using pymatgen data_Fe3HW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59590413 _cell_length_b 3.59590413 _cell_length_c 3.59590413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3HW _chemical_formula_sum 'Fe3 H1 W1' _cell_volume 46.49693351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.50000000 0.50000000 0.00000000 1 Fe Fe1 1 0.50000000 0.00000000 0.50000000 1 Fe Fe2 1 0.00000000 0.50000000 0.50000000 1 H H3 1 0.50000000 0.50000000 0.50000000 1 W W4 1 0.00000000 0.00000000 0.00000000 1 " HCr2ReRh,subst516254,0.6342408692337429,311.38588110049136,245.5234610964073,6.822432709081527,"# generated using pymatgen data_Cr2ReHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74637299 _cell_length_b 3.74637299 _cell_length_c 3.76853563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2ReHRh _chemical_formula_sum 'Cr2 Re1 H1 Rh1' _cell_volume 52.89256810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 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 " HLi2RhAu,agm001611152,0.2095930363606489,636.538303760075,213.11062959277157,0.0003948154189489,"# generated using pymatgen data_Li2HRhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95358982 _cell_length_b 3.95358982 _cell_length_c 3.56135417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HRhAu _chemical_formula_sum 'Li2 H1 Rh1 Au1' _cell_volume 55.66707279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000011 1 Au Au4 1 0.50000000 0.50000000 0.50000011 1 " Al2ScZr,agm003169456,0.4252706599958888,254.6916404186374,207.0826901959002,1.2327864983955852,"# generated using pymatgen data_ZrScAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09574749 _cell_length_b 5.09574749 _cell_length_c 5.09574749 _cell_angle_alpha 72.75216479 _cell_angle_beta 49.59000443 _cell_angle_gamma 49.59000443 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScAl2 _chemical_formula_sum 'Zr1 Sc1 Al2' _cell_volume 74.94740359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 0.49999995 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.24999995 -0.25000005 1 Al Al3 1 -0.50000000 0.74999995 0.24999995 1 " Tc2TaW,agm003633312,0.6430517200937569,226.8689894655384,203.85692883512664,5.869024938369392,"# generated using pymatgen data_TaTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42285834 _cell_length_b 4.42285834 _cell_length_c 3.12316161 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2W _chemical_formula_sum 'Ta1 Tc2 W1' _cell_volume 61.09427541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999972 1 " LiVRh2,agm002695260,0.1316821429880612,283.246984703821,251.1010929968664,3.869128874788084e-20,"# generated using pymatgen data_LiVRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12570352 _cell_length_b 4.12570352 _cell_length_c 4.12570352 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVRh2 _chemical_formula_sum 'Li1 V1 Rh2' _cell_volume 49.65683669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 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 " MgNi4Sn,agm002160920,0.355248095934514,206.7910144903214,156.89329323649469,0.3145986048812272,"# generated using pymatgen data_MgNi4Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79811472 _cell_length_b 4.79811472 _cell_length_c 4.79811472 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNi4Sn _chemical_formula_sum 'Mg1 Ni4 Sn1' _cell_volume 78.10824575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni1 1 -0.12506300 0.37518900 -0.12506300 1 Ni Ni2 1 -0.62481100 0.87493700 -0.12506300 1 Ni Ni3 1 -0.12506300 0.87493700 -0.12506300 1 Ni Ni4 1 -0.12506300 0.87493700 -0.62481100 1 Sn Sn5 1 -0.50000000 1.50000000 -0.50000000 1 " Sc2RhPd,agm002184064,0.2461211351792534,206.48755758357925,153.8918586476954,0.0064630285630538,"# generated using pymatgen data_Sc2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56242208 _cell_length_b 4.56242208 _cell_length_c 4.56242208 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PdRh _chemical_formula_sum 'Sc2 Pd1 Rh1' _cell_volume 67.15392213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " GaZr6In,agm003766977,0.5993928721543439,182.0077050182644,163.84406237511783,3.8398124430509823,"# generated using pymatgen data_Zr6InGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50848655 _cell_length_b 5.50848655 _cell_length_c 5.50848655 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6InGa _chemical_formula_sum 'Zr6 In1 Ga1' _cell_volume 167.14634382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24694390 1 Zr Zr1 1 0.00000000 0.75305610 0.50000000 1 Zr Zr2 1 0.75305610 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.24694390 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.75305610 1 Zr Zr5 1 0.24694390 0.50000000 0.00000000 1 In In6 1 0.50000000 0.50000000 0.50000000 1 Ga Ga7 1 0.00000000 0.00000000 0.00000000 1 " MgAl3Sr,agm002160151,0.2048406970828641,286.83142791631855,228.07004944420532,0.0002373085227385,"# generated using pymatgen data_SrMgAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64091568 _cell_length_b 6.64091568 _cell_length_c 6.64091568 _cell_angle_alpha 56.36403477 _cell_angle_beta 39.01718811 _cell_angle_gamma 39.01718811 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMgAl3 _chemical_formula_sum 'Sr1 Mg1 Al3' _cell_volume 115.15976108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000008 0.50000008 1 Mg Mg1 1 -0.50000000 0.75000004 0.25000004 1 Al Al2 1 0.00000000 0.88965962 0.88965962 1 Al Al3 1 0.00000000 0.11034061 0.11034061 1 Al Al4 1 0.50000000 0.25000004 -0.24999996 1 " BeTi,agm003157188,0.1611465485659379,364.2133317095117,273.62109839262365,1.2811520661021784e-08,"# generated using pymatgen data_TiBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90694715 _cell_length_b 2.90694715 _cell_length_c 2.90694715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe _chemical_formula_sum 'Ti1 Be1' _cell_volume 24.56469683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.00000000 0.00000000 0.00000000 1 " HCr3Pt,subst518073,0.600956982098643,327.2214801302909,264.173673563899,6.257227271776821,"# generated using pymatgen data_Cr3HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69894295 _cell_length_b 3.69894295 _cell_length_c 3.69894295 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3HPt _chemical_formula_sum 'Cr3 H1 Pt1' _cell_volume 50.60959944 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Cr Cr2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Hf4Re2Ti6,subst484460,0.8622079260100618,200.65500076436325,158.20832747529218,9.047494752027532,"# generated using pymatgen data_Hf2Ti3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50533527 _cell_length_b 5.50533528 _cell_length_c 8.09421738 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ti3Re _chemical_formula_sum 'Hf4 Ti6 Re2' _cell_volume 212.45797647 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43427248 1 Hf Hf1 1 0.66666700 0.33333300 0.56572752 1 Hf Hf2 1 0.66666700 0.33333300 0.93427248 1 Hf Hf3 1 0.33333300 0.66666700 0.06572752 1 Ti Ti4 1 0.83018377 0.16981523 0.25000000 1 Ti Ti5 1 0.83018377 0.66036853 0.25000000 1 Ti Ti6 1 0.33963147 0.16981623 0.25000000 1 Ti Ti7 1 0.16981623 0.83018377 0.75000000 1 Ti Ti8 1 0.16981623 0.33963147 0.75000000 1 Ti Ti9 1 0.66036853 0.83018377 0.75000000 1 Re Re10 1 1.00000000 0.00000000 0.50000000 1 Re Re11 1 1.00000000 0.00000000 0.00000000 1 " Ru2SnLu,agm001221772,0.2026153129372905,199.28619073546247,177.9603628207389,0.0001385643946178,"# generated using pymatgen data_LuSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50735048 _cell_length_b 4.50735048 _cell_length_c 3.30597931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSnRu2 _chemical_formula_sum 'Lu1 Sn1 Ru2' _cell_volume 67.16496461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Sn Sn1 1 0.00000000 0.00000000 0.49999986 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " HMo2Ir,agm005112975,0.6600156304143837,395.47480780582833,235.2575461341922,7.327316174270681,"# generated using pymatgen data_Mo2HIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01705829 _cell_length_b 7.01705925 _cell_length_c 7.01705829 _cell_angle_alpha 23.02737960 _cell_angle_beta 23.02737135 _cell_angle_gamma 23.02737960 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2HIr _chemical_formula_sum 'Mo2 H1 Ir1' _cell_volume 46.40161137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93909487 0.93909080 0.93909487 1 Mo Mo1 1 0.72761644 0.72761328 0.72761644 1 H H2 1 0.33241419 0.33241275 0.33241419 1 Ir Ir3 1 0.50087794 0.50087577 0.50087794 1 " Ni2ZnTa,agm003183732,0.2512343142691712,222.89015135024763,190.4595942195455,0.010913549655445,"# generated using pymatgen data_TaZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72441541 _cell_length_b 2.72441541 _cell_length_c 6.82406668 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnNi2 _chemical_formula_sum 'Ta1 Zn1 Ni2' _cell_volume 50.65122090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Ni Ni2 1 0.00000000 0.00000000 0.73081789 1 Ni Ni3 1 0.00000000 0.00000000 0.26918203 1 " Al2Zr3Cd,agm003436956,0.3912400471842295,226.08771249177727,188.4123797969144,0.7061580619497025,"# generated using pymatgen data_Zr3Al2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99612039 _cell_length_b 2.99612039 _cell_length_c 12.93366448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Al2Cd _chemical_formula_sum 'Zr3 Al2 Cd1' _cell_volume 116.10210953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68340564 1 Zr Zr2 1 0.00000000 0.00000000 0.31659431 1 Al Al3 1 0.50000000 0.50000000 0.83905586 1 Al Al4 1 0.50000000 0.50000000 0.16094409 1 Cd Cd5 1 0.50000000 0.50000000 0.49999998 1 " Ni2SnPt,agm001217900,0.1117021358205039,199.26744304307763,173.43848989834393,1.0977885724622077e-103,"# generated using pymatgen data_Ni2SnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85634557 _cell_length_b 3.85634557 _cell_length_c 3.69016792 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2SnPt _chemical_formula_sum 'Ni2 Sn1 Pt1' _cell_volume 54.87796747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn2 1 0.50000000 0.50000000 0.49999990 1 Pt Pt3 1 0.00000000 0.00000000 0.49999990 1 " Ir2Mo6,subst1136343,1.615751237967327,158.90372275412435,118.1808300212246,16.613530170765358,"# generated using pymatgen data_Mo3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94273579 _cell_length_b 4.94273579 _cell_length_c 4.94273579 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Ir _chemical_formula_sum 'Mo6 Ir2' _cell_volume 120.75418405 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.25000000 0.00000000 0.50000000 1 Mo Mo3 1 0.75000000 0.00000000 0.50000000 1 Mo Mo4 1 0.50000000 0.25000000 0.00000000 1 Mo Mo5 1 0.50000000 0.75000000 0.00000000 1 Mo Mo6 1 0.00000000 0.50000000 0.25000000 1 Mo Mo7 1 0.00000000 0.50000000 0.75000000 1 " OZr3,agm003264369,0.4746020748919564,262.346015289741,201.5789017771247,2.0186309958947235,"# generated using pymatgen data_Zr3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58436951 _cell_length_b 5.58436756 _cell_length_c 5.15616564 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3O _chemical_formula_sum 'Zr6 O2' _cell_volume 139.25332819 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000017 0.66062573 0.00000000 1 Zr Zr1 1 0.33937466 0.33937473 0.00000000 1 Zr Zr2 1 0.66062540 0.00000000 0.00000000 1 Zr Zr3 1 0.00000006 0.33937473 0.49999978 1 Zr Zr4 1 0.66062557 0.66062573 0.49999978 1 Zr Zr5 1 0.33937460 0.00000000 0.49999978 1 O O6 1 0.66666672 0.33333345 0.24999984 1 O O7 1 0.33333351 0.66666701 0.74999962 1 " NbTiVW,subst1309223,0.9974519066357,234.5112880359652,205.4168107609707,15.137787123231345,"# generated using pymatgen data_TiNbVW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44286622 _cell_length_b 4.44286622 _cell_length_c 4.44286622 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbVW _chemical_formula_sum 'Ti1 Nb1 V1 W1' _cell_volume 62.01185318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.75000000 0.75000000 0.75000000 1 W W2 1 0.25000000 0.25000000 0.25000000 1 V V3 1 0.50000000 0.50000000 0.50000000 1 " ScNbTc2,agm002734468,0.4862669623233858,249.45307884167013,226.72798471302136,2.511151268191836,"# generated using pymatgen data_ScNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47842770 _cell_length_b 4.47842770 _cell_length_c 4.47842770 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbTc2 _chemical_formula_sum 'Sc1 Nb1 Tc2' _cell_volume 63.51286486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 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 " BeBCo2,agm002643451,0.1598778398250827,453.5194341737375,381.31354316877565,1.0445641855738718e-08,"# generated using pymatgen data_BeCo2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53105579 _cell_length_b 3.53105579 _cell_length_c 3.53105579 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2B _chemical_formula_sum 'Be1 Co2 B1' _cell_volume 31.13140626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.25000000 0.75000000 -0.25000000 1 Co Co2 1 -0.75000000 2.25000000 -0.75000000 1 B B3 1 -0.50000000 1.50000000 -0.50000000 1 " TiCuRh2,agm001115446,0.3648146767211482,205.1633633381211,155.28263476853897,0.3740567856808875,"# generated using pymatgen data_TiCuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07127890 _cell_length_b 3.07127890 _cell_length_c 5.66720061 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuRh2 _chemical_formula_sum 'Ti1 Cu1 Rh2' _cell_volume 53.45730963 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Cu Cu1 1 0.50000000 0.50000000 0.50000011 1 Rh Rh2 1 0.00000000 0.00000000 0.74423970 1 Rh Rh3 1 0.00000000 0.00000000 0.25576052 1 " TaTiV2,subst1279562,1.9768344003526852,186.23970912975344,157.99460374731123,26.58626077248067,"# generated using pymatgen data_TaTiV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10353575 _cell_length_b 4.40083005 _cell_length_c 4.40083005 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiV2 _chemical_formula_sum 'Ta1 Ti1 V2' _cell_volume 60.10712387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.00000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " Ti2NbPt,agm002744562,0.4678674334503875,267.04574341923245,240.4595882097125,2.2568931879477825,"# generated using pymatgen data_Ti2NbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44477726 _cell_length_b 4.44477726 _cell_length_c 4.44477726 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbPt _chemical_formula_sum 'Ti2 Nb1 Pt1' _cell_volume 62.09190834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2MoW,agm003614852,0.6754902373732924,257.43275075348635,217.1715158408292,7.15473324866066,"# generated using pymatgen data_Ti2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16717401 _cell_length_b 5.16717401 _cell_length_c 5.16717401 _cell_angle_alpha 52.18063471 _cell_angle_beta 64.51325209 _cell_angle_gamma 35.20165553 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoW _chemical_formula_sum 'Ti2 Mo1 W1' _cell_volume 62.06107364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25786823 0.00000000 0.25786823 1 Ti Ti1 1 0.74213181 0.99999993 0.74213188 1 Mo Mo2 1 0.00000000 0.50000000 0.50000000 1 W W3 1 0.50000000 0.49999993 0.00000007 1 " LiMg2Au,agm002158036,0.2626697152574528,286.4658230601164,188.73190800655232,0.0201632274577658,"# generated using pymatgen data_LiMg2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60500468 _cell_length_b 4.60500468 _cell_length_c 4.60500468 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Au _chemical_formula_sum 'Li1 Mg2 Au1' _cell_volume 69.05183599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.75000000 0.75000000 0.75000000 1 Mg Mg2 1 0.25000000 0.25000000 0.25000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " Al2Sc,agm003201208,0.227962872785243,322.5904523358787,295.9159261518222,0.0033281782815856,"# generated using pymatgen data_ScAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32038950 _cell_length_b 5.32038950 _cell_length_c 5.32038950 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2 _chemical_formula_sum 'Sc2 Al4' _cell_volume 106.49158376 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 -0.12500000 0.87500000 -0.12500000 1 Al Al3 1 -0.12500000 0.87500000 -0.62500000 1 Al Al4 1 -0.62500000 0.87500000 -0.12500000 1 Al Al5 1 -0.12500000 0.37500000 -0.12500000 1 " Cr4MoRu,agm003199662,1.0706548418496948,269.1833467058689,238.9695402185848,19.66075804796238,"# generated using pymatgen data_Cr4MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70914704 _cell_length_b 4.70914704 _cell_length_c 4.70914704 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4MoRu _chemical_formula_sum 'Cr4 Mo1 Ru1' _cell_volume 73.84341229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37634230 1.62365770 -0.37634230 1 Cr Cr1 1 -0.37634230 1.62365770 -0.87097310 1 Cr Cr2 1 -0.37634230 1.12902690 -0.37634230 1 Cr Cr3 1 -0.87097310 1.62365770 -0.37634230 1 Mo Mo4 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 " CrGaRe,agm001836472,0.2965183716405929,300.39578376403216,253.2618698736713,0.1099701956338861,"# generated using pymatgen data_CrGaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86860268 _cell_length_b 4.86860268 _cell_length_c 4.86860268 _cell_angle_alpha 51.69432992 _cell_angle_beta 35.91106881 _cell_angle_gamma 35.91106881 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrGaRe _chemical_formula_sum 'Cr1 Ga1 Re1' _cell_volume 39.48059150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67279175 0.67279175 1 Ga Ga1 1 0.00000000 0.00526591 0.00526591 1 Re Re2 1 0.00000000 0.32194244 0.32194244 1 " MgP2Ni2,agm002287115,0.3307238240757001,318.6543279033534,234.9379782843069,0.274167945365828,"# generated using pymatgen data_Mg(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21304823 _cell_length_b 5.21304823 _cell_length_c 5.21304823 _cell_angle_alpha 62.46307495 _cell_angle_beta 43.01626384 _cell_angle_gamma 43.01626384 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(NiP)2 _chemical_formula_sum 'Mg1 Ni2 P2' _cell_volume 65.13361976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.50000000 0.25000000 -0.25000000 1 Ni Ni2 1 -0.50000000 0.75000000 0.25000000 1 P P3 1 0.00000000 0.62163048 0.62163048 1 P P4 1 0.00000000 0.37836952 0.37836952 1 " Rh3Os,agm003165458,0.4399704598474785,249.6234380778775,232.9949656870317,1.6420770007551535,"# generated using pymatgen data_OsRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67480505 _cell_length_b 2.67480505 _cell_length_c 7.61021623 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRh3 _chemical_formula_sum 'Os1 Rh3' _cell_volume 54.44791636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.50000000 0.50000000 0.24594394 1 Rh Rh3 1 0.50000000 0.50000000 0.75405603 1 " HNZrHf,agm005190698,0.4296689956358529,515.8122344866548,300.3579793710024,1.888440415520357,"# generated using pymatgen data_HfZrHN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53913669 _cell_length_b 5.53913518 _cell_length_c 5.53913669 _cell_angle_alpha 33.68150308 _cell_angle_beta 33.68153129 _cell_angle_gamma 33.68150308 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrHN _chemical_formula_sum 'Hf1 Zr1 H1 N1' _cell_volume 46.56718487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85354110 0.85354365 0.85354110 1 Zr Zr1 1 0.36126940 0.36127048 0.36126940 1 H H2 1 0.60464184 0.60464365 0.60464184 1 N N3 1 0.10992496 0.10992529 0.10992496 1 " Hf2ScTi,subst1669140,1.3215238844512285,151.8900520038545,121.71458568234956,13.4748537980127,"# generated using pymatgen data_Hf2ScTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32945177 _cell_length_b 4.36498566 _cell_length_c 4.36498566 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ScTi _chemical_formula_sum 'Hf2 Sc1 Ti1' _cell_volume 82.48947689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Hf Hf1 1 0.00000000 0.00000000 0.50000000 1 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.50000000 1 " TiTcRhTa,agm001294108,0.5946031187557551,216.1020790793627,191.15069329034856,4.372273270174227,"# generated using pymatgen data_TaTiTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39921390 _cell_length_b 4.39921390 _cell_length_c 4.39921390 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiTcRh _chemical_formula_sum 'Ta1 Ti1 Tc1 Rh1' _cell_volume 60.20190555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ti Ti1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Nb6RuOs,agm003763887,0.4899012916244606,239.85356721055516,218.80119902284824,2.4991432001297342,"# generated using pymatgen data_Nb6OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10974729 _cell_length_b 5.10974729 _cell_length_c 5.10974729 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6OsRu _chemical_formula_sum 'Nb6 Os1 Ru1' _cell_volume 133.41303600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24967630 1 Nb Nb1 1 0.75032370 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.24967630 0.00000000 1 Nb Nb3 1 0.24967630 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.75032370 1 Nb Nb5 1 0.50000000 0.75032370 0.00000000 1 Os Os6 1 0.00000000 0.00000000 0.00000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " MgZnRh2,agm002343337,0.3089458539322885,181.39479058625156,151.3650926354191,0.097807773704775,"# generated using pymatgen data_MgZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27527529 _cell_length_b 4.27527529 _cell_length_c 4.27527529 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnRh2 _chemical_formula_sum 'Mg1 Zn1 Rh2' _cell_volume 55.25572169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 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 " Tc5Ru,agm003201705,1.2076059157446493,214.53111584782008,205.2430399182336,19.86209342059661,"# generated using pymatgen data_Tc5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04717751 _cell_length_b 6.04717751 _cell_length_c 3.82500992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 36.79925679 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc5Ru _chemical_formula_sum 'Tc5 Ru1' _cell_volume 83.78656775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66586966 -0.33413034 0.49999980 1 Tc Tc1 1 0.83466341 -0.16533659 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.49999980 1 Tc Tc3 1 0.16533659 -0.83466341 0.00000000 1 Tc Tc4 1 0.33413034 -0.66586966 0.49999980 1 Ru Ru5 1 0.50000000 -0.50000000 0.00000000 1 " MgCuPt2,agm003187866,0.1974112926387771,182.7869645353594,140.7827806248769,5.270453973792161e-05,"# generated using pymatgen data_MgCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83533307 _cell_length_b 2.83533307 _cell_length_c 7.10852592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuPt2 _chemical_formula_sum 'Mg1 Cu1 Pt2' _cell_volume 57.14624750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.76481188 1 Pt Pt3 1 0.00000000 0.00000000 0.23518824 1 " Al2Ni3Cu,agm003437123,0.1992041985922298,280.81723102516827,221.68393162615877,0.000107813755988,"# generated using pymatgen data_Al2CuNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89738069 _cell_length_b 2.89738069 _cell_length_c 8.12353689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CuNi3 _chemical_formula_sum 'Al2 Cu1 Ni3' _cell_volume 68.19558800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.82579961 1 Al Al1 1 0.50000000 0.50000000 0.17420032 1 Cu Cu2 1 0.50000000 0.50000000 0.49999996 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.66499690 1 Ni Ni5 1 0.00000000 0.00000000 0.33500302 1 " Tc2Ti4V6,subst484262,0.4558704280554398,284.62229755047525,251.80385687679285,2.1021981551029745,"# generated using pymatgen data_Ti2V3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06580682 _cell_length_b 5.06580682 _cell_length_c 7.86978874 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2V3Tc _chemical_formula_sum 'Ti4 V6 Tc2' _cell_volume 174.90046102 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.33333300 0.66666700 0.43774345 1 Ti Ti1 1 0.66666700 0.33333300 0.56225655 1 Ti Ti2 1 0.66666700 0.33333300 0.93774345 1 Ti Ti3 1 0.33333300 0.66666700 0.06225655 1 V V4 1 0.82770815 0.17229185 0.25000000 1 V V5 1 0.82770815 0.65541730 0.25000000 1 V V6 1 0.34458270 0.17229185 0.25000000 1 V V7 1 0.17229185 0.82770815 0.75000000 1 V V8 1 0.17229185 0.34458270 0.75000000 1 V V9 1 0.65541730 0.82770815 0.75000000 1 Tc Tc10 1 0.00000000 0.00000000 0.50000000 1 Tc Tc11 1 0.00000000 1.00000000 1.00000000 1 " Hf2NbRu,subst882904,0.7533099845957771,185.53490856390457,169.20709759216618,7.248977597968738,"# generated using pymatgen data_Hf2NbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63826224 _cell_length_b 4.63826224 _cell_length_c 4.63826224 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbRu _chemical_formula_sum 'Hf2 Nb1 Ru1' _cell_volume 70.55875350 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 0.25000000 0.25000000 0.25000000 1 Hf Hf3 1 0.75000000 0.75000000 0.75000000 1 " GeNb6Si,subst15553,1.4924615066127875,205.2538334049512,178.38125394495543,22.571304296235887,"# generated using pymatgen data_Nb6SiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08648982 _cell_length_b 5.08648982 _cell_length_c 5.08648982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiGe _chemical_formula_sum 'Nb6 Si1 Ge1' _cell_volume 131.59959109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75353713 1 Nb Nb1 1 0.50000000 0.24646287 0.00000000 1 Nb Nb2 1 0.75353713 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24646287 1 Nb Nb4 1 0.50000000 0.75353713 0.00000000 1 Nb Nb5 1 0.24646287 0.00000000 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.50000000 0.50000000 0.50000000 1 " RuW2Os,agm003996031,0.8186896976133169,183.62899483754785,161.81530444117607,8.307474427652318,"# generated using pymatgen data_OsRuW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77326217 _cell_length_b 2.77326217 _cell_length_c 7.65102821 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRuW2 _chemical_formula_sum 'Os1 Ru1 W2' _cell_volume 58.84392839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.49999993 1 W W2 1 0.00000000 0.00000000 0.74897474 1 W W3 1 0.00000000 0.00000000 0.25102512 1 " TiRhHf,agm003597670,0.3220013069675614,231.1434308010119,196.18581184181215,0.1831861870286052,"# generated using pymatgen data_HfTiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49905431 _cell_length_b 5.49905431 _cell_length_c 5.49905431 _cell_angle_alpha 47.63083501 _cell_angle_beta 33.18031003 _cell_angle_gamma 33.18031003 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiRh _chemical_formula_sum 'Hf1 Ti1 Rh1' _cell_volume 49.60880028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.81797294 0.81797294 1 Ti Ti1 1 0.00000000 0.13483888 0.13483888 1 Rh Rh2 1 0.00000000 0.48453289 0.48453289 1 " TiNi2In,agm003184974,0.3532969898262865,208.83787457743844,173.25683750393765,0.3338763129563642,"# generated using pymatgen data_TiInNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05865326 _cell_length_b 3.05865326 _cell_length_c 6.03716063 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInNi2 _chemical_formula_sum 'Ti1 In1 Ni2' _cell_volume 56.47980966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.50000000 0.50000000 0.28787996 1 Ni Ni3 1 0.50000000 0.50000000 0.71211989 1 " Li2AlCd,agm002218203,0.2767513077184254,325.5649210212629,244.1553422018651,0.050022310559021,"# generated using pymatgen data_Li2AlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53775619 _cell_length_b 4.53775619 _cell_length_c 4.53775619 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AlCd _chemical_formula_sum 'Li2 Al1 Cd1' _cell_volume 66.07063428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 -0.50000000 1.50000000 -0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Cd Cd3 1 -0.75000000 2.25000000 -0.75000000 1 " InTi3V8,subst2320165,1.1019025653595718,229.16633658257956,194.9538895228079,16.798963324497336,"# generated using pymatgen data_Ti3V8In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02740772 _cell_length_b 5.02740772 _cell_length_c 8.02640393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3V8In _chemical_formula_sum 'Ti3 V8 In1' _cell_volume 175.68709374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43230990 1 Ti Ti1 1 0.66666700 0.33333300 0.06100248 1 Ti Ti2 1 0.00000000 0.00000000 0.94454851 1 V V3 1 0.33333300 0.66666700 0.49337767 1 V V4 1 0.33333300 0.66666700 0.99544066 1 V V5 1 0.50432871 0.00865842 0.75675534 1 V V6 1 0.50432871 0.49567029 0.75675534 1 V V7 1 0.99134158 0.49567029 0.75675534 1 V V8 1 0.16559081 0.33118162 0.24629661 1 V V9 1 0.16559181 0.83440919 0.24629661 1 V V10 1 0.66881738 0.83440919 0.24629661 1 In In11 1 0.00000000 0.00000000 0.56422092 1 " MgZn2Pd3,agm003438140,0.1643184193239545,213.6957298858954,174.84562066041073,2.8192538967925167e-08,"# generated using pymatgen data_MgZn2Pd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93224076 _cell_length_b 2.93224076 _cell_length_c 9.95109270 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn2Pd3 _chemical_formula_sum 'Mg1 Zn2 Pd3' _cell_volume 85.55985217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.83922919 1 Zn Zn2 1 0.50000000 0.50000000 0.16077093 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 Pd Pd4 1 0.00000000 0.00000000 0.68186510 1 Pd Pd5 1 0.00000000 0.00000000 0.31813499 1 " Al3Ga,agm003161777,0.5233636926669178,269.47852127707296,209.8584954448953,3.114778832338782,"# generated using pymatgen data_Al3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03065125 _cell_length_b 4.03065125 _cell_length_c 4.03065125 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ga _chemical_formula_sum 'Al3 Ga1' _cell_volume 65.48256271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Al Al1 1 0.00000000 0.50000000 0.50000000 1 Al Al2 1 0.50000000 0.00000000 0.50000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " AuCr4Nb,subst1765632,2.006913835940942,202.7671545350001,161.8654908135573,27.95031972165455,"# generated using pymatgen data_NbCr4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81539365 _cell_length_b 4.81539365 _cell_length_c 4.81539365 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr4Au _chemical_formula_sum 'Nb1 Cr4 Au1' _cell_volume 78.95513652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62590658 0.62590558 0.12228325 1 Cr Cr1 1 0.62590658 0.12228325 0.62590558 1 Cr Cr2 1 0.62590658 0.62590558 0.62590558 1 Cr Cr3 1 0.12228425 0.62590558 0.62590558 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Au Au5 1 0.25000000 0.25000000 0.25000000 1 " P2YRh2,agm002178004,0.4056847158527978,293.48318485232534,218.91182669008643,1.0122080012955317,"# generated using pymatgen data_Y(PRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60315663 _cell_length_b 5.60315663 _cell_length_c 5.60315663 _cell_angle_alpha 59.73307491 _cell_angle_beta 41.23481160 _cell_angle_gamma 41.23481160 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(PRh)2 _chemical_formula_sum 'Y1 P2 Rh2' _cell_volume 75.66021739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.00000000 0.38699190 0.38699190 1 P P2 1 0.00000000 0.61300818 0.61300818 1 Rh Rh3 1 0.50000000 0.25000004 0.75000004 1 Rh Rh4 1 0.50000000 0.75000004 0.25000004 1 " LiGaY2,agm001211746,0.403965741775448,216.9465408493206,164.0298369300204,0.7405145481605372,"# generated using pymatgen data_LiY2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97803297 _cell_length_b 4.97803297 _cell_length_c 3.67417662 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Ga _chemical_formula_sum 'Li1 Y2 Ga1' _cell_volume 91.04908101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999973 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.49999973 1 " CSc2Cd,agm002140506,0.5079568925019488,285.0278379626466,124.0240178161964,1.6458238819979245,"# generated using pymatgen data_Sc2CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27645995 _cell_length_b 3.27645881 _cell_length_c 15.42865006 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdC _chemical_formula_sum 'Sc4 Cd2 C2' _cell_volume 143.43927658 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.42056113 1 Sc Sc1 1 0.66666672 0.33333345 0.57943896 1 Sc Sc2 1 0.66666672 0.33333345 0.92056115 1 Sc Sc3 1 0.33333351 0.66666701 0.07943891 1 Cd Cd4 1 0.33333351 0.66666701 0.75000005 1 Cd Cd5 1 0.66666672 0.33333345 0.25000001 1 C C6 1 0.00000000 0.00000000 0.50000004 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " NbMoTc2,agm001149747,0.8932246472322498,223.17302602880315,204.47730528568903,12.40700239080831,"# generated using pymatgen data_NbTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11968697 _cell_length_b 3.11968697 _cell_length_c 6.25340630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Mo _chemical_formula_sum 'Nb1 Tc2 Mo1' _cell_volume 60.86094411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Tc Tc1 1 0.00000000 0.00000000 0.74833814 1 Tc Tc2 1 0.00000000 0.00000000 0.25166211 1 Mo Mo3 1 0.50000000 0.50000000 0.50000010 1 " HRh3Pt,agm001106116,0.4509110644330543,342.2582303317336,231.51570011840792,1.8418189782664265,"# generated using pymatgen data_HPtRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87053757 _cell_length_b 3.87053757 _cell_length_c 3.87053757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPtRh3 _chemical_formula_sum 'H1 Pt1 Rh3' _cell_volume 57.98475981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " Al2SiNi2,agm003195118,0.1785943747608439,358.43696525859235,313.9140159621734,3.432895522662956e-06,"# generated using pymatgen data_Al2SiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90274541 _cell_length_b 3.90274405 _cell_length_c 4.89083859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2SiNi2 _chemical_formula_sum 'Al2 Si1 Ni2' _cell_volume 64.51403473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35334681 1 Al Al1 1 0.66666672 0.33333345 0.64665327 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.66666672 0.33333345 0.14525674 1 Ni Ni4 1 0.33333351 0.66666701 0.85474326 1 " Mg2AlIn,agm003168884,0.3928794692111663,230.50999821589392,185.5419219599168,0.7130760108205666,"# generated using pymatgen data_Mg2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32341840 _cell_length_b 5.32341840 _cell_length_c 5.32341840 _cell_angle_alpha 70.76710745 _cell_angle_beta 48.34035041 _cell_angle_gamma 48.34035041 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AlIn _chemical_formula_sum 'Mg2 Al1 In1' _cell_volume 82.47910841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999995 0.74999995 1 Mg Mg1 1 0.50000000 0.74999995 0.24999995 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.49999995 0.49999995 1 " Ni6InSn,agm003771831,0.1403652345130669,231.2743525335532,204.0082738663141,9.214896812245278e-15,"# generated using pymatgen data_InNi6Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25038143 _cell_length_b 5.25037959 _cell_length_c 4.17635815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural InNi6Sn _chemical_formula_sum 'In1 Ni6 Sn1' _cell_volume 99.70337858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000025 1 Ni Ni1 1 0.98180960 0.49090500 0.00000000 1 Ni Ni2 1 0.50909529 0.01819058 0.00000000 1 Ni Ni3 1 0.50909540 0.49090500 0.00000000 1 Ni Ni4 1 0.35027565 0.17513790 0.50000025 1 Ni Ni5 1 0.82486239 0.64972478 0.50000025 1 Ni Ni6 1 0.82486235 0.17513790 0.50000025 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " Zn3Pd,agm001280757,0.3119029543741514,171.8796840999884,144.80935060555868,0.1021221868826307,"# generated using pymatgen data_Zn3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75678254 _cell_length_b 4.75678254 _cell_length_c 4.75678254 _cell_angle_alpha 66.75532458 _cell_angle_beta 45.78688103 _cell_angle_gamma 45.78688103 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Pd _chemical_formula_sum 'Zn3 Pd1' _cell_volume 54.40756613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 -0.24999995 1 Zn Zn1 1 -0.50000000 0.75000005 0.25000005 1 Zn Zn2 1 0.00000000 0.50000005 0.50000005 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " LiAlZnPd,agm002283496,0.3233677525178758,281.4858120525953,198.0383524271932,0.1918730249737622,"# generated using pymatgen data_LiAlZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25709477 _cell_length_b 4.25709477 _cell_length_c 4.25709477 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlZnPd _chemical_formula_sum 'Li1 Al1 Zn1 Pd1' _cell_volume 54.55379379 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Al Al1 1 0.75000000 0.75000000 0.75000000 1 Zn Zn2 1 0.25000000 0.25000000 0.25000000 1 Pd Pd3 1 1.00000000 0.00000000 1.00000000 1 " HScSn,agm001277063,0.359500386357252,410.1445099925867,162.07430318164413,0.3534893781705025,"# generated using pymatgen data_ScSnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35877294 _cell_length_b 3.35877176 _cell_length_c 4.84670263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSnH _chemical_formula_sum 'Sc1 Sn1 H1' _cell_volume 47.35197469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sn Sn1 1 0.33333351 0.66666701 0.50000007 1 H H2 1 0.00000000 0.00000000 0.00000000 1 " LiAl2Ag,agm003166060,0.3493165866578663,306.05658984548074,234.92462825750204,0.4173712390791457,"# generated using pymatgen data_LiAl2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93681490 _cell_length_b 3.93681490 _cell_length_c 4.01416938 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Ag _chemical_formula_sum 'Li1 Al2 Ag1' _cell_volume 62.21365046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 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 0.50000020 1 " IrTc5,subst653094,0.6008181300404457,264.36513108026367,249.85091994108865,5.889332853915726,"# generated using pymatgen data_Tc5Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73028489 _cell_length_b 4.73028489 _cell_length_c 4.32496760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc5Ir _chemical_formula_sum 'Tc5 Ir1' _cell_volume 83.80850331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666700 0.66666700 0.50000000 1 Tc Tc1 1 0.99973897 0.99973897 0.00000000 1 Tc Tc2 1 0.66666700 0.33359503 0.00000000 1 Tc Tc3 1 0.33359503 0.66666700 0.00000000 1 Tc Tc4 1 0.33333300 0.00000000 0.50000000 1 Tc Tc5 1 0.00000000 0.33333300 0.50000000 1 " CrNbTa2,agm001146460,0.6629715867312349,230.1983364994718,187.8984661271103,5.896473550274767,"# generated using pymatgen data_Ta2NbCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14554998 _cell_length_b 3.14554998 _cell_length_c 6.44656247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbCr _chemical_formula_sum 'Ta2 Nb1 Cr1' _cell_volume 63.78541357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76804486 1 Ta Ta1 1 0.00000000 0.00000000 0.23195495 1 Nb Nb2 1 0.50000000 0.50000000 0.49999990 1 Cr Cr3 1 0.50000000 0.50000000 0.00000000 1 " H5Y2Ru,agm002280437,0.5818656125732624,534.0704196826659,224.9878640530862,4.832943907935093,"# generated using pymatgen data_Y2H5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98554705 _cell_length_b 4.98554705 _cell_length_c 4.98554705 _cell_angle_alpha 87.93673335 _cell_angle_beta 58.80170824 _cell_angle_gamma 58.80170824 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2H5Ru _chemical_formula_sum 'Y2 H5 Ru1' _cell_volume 85.97647706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75133772 0.25133772 1 Y Y1 1 0.50000000 0.25133772 -0.24866228 1 H H2 1 0.50138860 0.25642318 0.25642318 1 H H3 1 0.00000000 0.25642305 -0.24218835 1 H H4 1 0.00000000 0.75781178 0.25642318 1 H H5 1 -0.50138860 0.75781178 0.75781178 1 H H6 1 0.00000000 0.74974033 0.74974033 1 Ru Ru7 1 0.00000000 0.99612450 0.99612450 1 " AlLa3,agm003162135,1.527493049959021,99.17873836806965,82.24247052819652,10.743278674445657,"# generated using pymatgen data_La3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00956215 _cell_length_b 6.00956215 _cell_length_c 6.00956215 _cell_angle_alpha 69.00612240 _cell_angle_beta 47.22398487 _cell_angle_gamma 47.22398487 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Al _chemical_formula_sum 'La3 Al1' _cell_volume 114.77831033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999966 0.24999966 1 La La1 1 0.50000000 0.24999966 0.74999966 1 La La2 1 0.00000000 0.49999976 0.49999976 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Cu2Ga,agm001851472,0.2146467162133955,217.0712382504555,185.429597669974,0.0005996287213901,"# generated using pymatgen data_GaCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75531990 _cell_length_b 4.75531990 _cell_length_c 4.75531990 _cell_angle_alpha 50.97661816 _cell_angle_beta 35.43055654 _cell_angle_gamma 35.43055654 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCu2 _chemical_formula_sum 'Ga1 Cu2' _cell_volume 35.94982215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.66797511 0.66797511 1 Cu Cu2 1 0.00000000 0.33202509 0.33202509 1 " Tc6,subst650056,0.6722105271947127,246.48411380471867,223.1550130595884,7.241925029620473,"# generated using pymatgen data_Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26813877 _cell_length_b 4.26813877 _cell_length_c 5.38726433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000004 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc _chemical_formula_sum Tc6 _cell_volume 84.99159488 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.00000000 0.00000000 0.25008233 1 Tc Tc1 1 0.00000000 0.00000000 0.75008735 1 Tc Tc2 1 0.66666700 0.33333300 0.50007265 1 Tc Tc3 1 0.66666700 0.33333300 0.00007514 1 Tc Tc4 1 0.33333300 0.66666700 0.00008905 1 Tc Tc5 1 0.33333300 0.66666700 0.50009347 1 " Nb3Re,agm002166725,0.3474038183731113,261.7420559988958,233.63706492480367,0.398251985836031,"# generated using pymatgen data_Nb3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53975583 _cell_length_b 4.53975583 _cell_length_c 4.53975583 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Re _chemical_formula_sum 'Nb3 Re1' _cell_volume 66.15801840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " LiY2Ru,agm003174856,0.257266365671167,229.98139143766107,158.74558924130076,0.0127878137328272,"# generated using pymatgen data_LiY2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37664431 _cell_length_b 3.37664431 _cell_length_c 8.08192725 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Ru _chemical_formula_sum 'Li1 Y2 Ru1' _cell_volume 92.14792658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.00000000 0.00000000 0.70184810 1 Y Y2 1 0.00000000 0.00000000 0.29815206 1 Ru Ru3 1 0.50000000 0.50000000 0.50000008 1 " BeAlRh2,agm001198778,0.1335930514812167,370.7728548760824,285.8087325936854,1.409340405290087e-18,"# generated using pymatgen data_BeAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05406681 _cell_length_b 4.05406681 _cell_length_c 2.89416586 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlRh2 _chemical_formula_sum 'Be1 Al1 Rh2' _cell_volume 47.56694064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Al Al1 1 0.50000000 0.50000000 0.49999972 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " NCl2Ti2,agm002164340,0.2624972614886801,391.823345283742,316.9670750544982,0.0335512776228798,"# generated using pymatgen data_Ti2NCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18673955 _cell_length_b 3.18673843 _cell_length_c 8.85990713 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NCl2 _chemical_formula_sum 'Ti2 N1 Cl2' _cell_volume 77.92068074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.38586533 1 Ti Ti1 1 0.33333351 0.66666701 0.61413467 1 N N2 1 0.00000000 0.00000000 0.50000000 1 Cl Cl3 1 0.66666672 0.33333345 0.80176977 1 Cl Cl4 1 0.33333351 0.66666701 0.19823023 1 " LiAlZnAg,agm002342496,0.3417702983845315,258.619374264526,162.2917937144787,0.2452239435688544,"# generated using pymatgen data_LiAlZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35911887 _cell_length_b 4.35911887 _cell_length_c 4.35911887 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlZnAg _chemical_formula_sum 'Li1 Al1 Zn1 Ag1' _cell_volume 58.57079780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 -0.50000000 1.50000000 -0.50000000 1 Ag Ag3 1 -0.25000000 0.75000000 -0.25000000 1 " Al2RuAu,agm003191148,0.2390510730202686,288.4357545059576,189.66208362140932,0.004980332493904,"# generated using pymatgen data_Al2RuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13081134 _cell_length_b 3.13081134 _cell_length_c 5.82298348 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2RuAu _chemical_formula_sum 'Al2 Ru1 Au1' _cell_volume 57.07676537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73078699 1 Al Al1 1 0.00000000 0.00000000 0.26921328 1 Ru Ru2 1 0.50000000 0.50000000 0.50000011 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 " Mn2Os,agm003203942,0.3917547337846485,335.6048937051136,289.22016868823937,1.092107428411467,"# generated using pymatgen data_Mn2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94684387 _cell_length_b 3.94684249 _cell_length_c 2.58035574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Os _chemical_formula_sum 'Mn2 Os1' _cell_volume 34.81047156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Mn Mn1 1 0.33333351 0.66666701 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.50000000 1 " Nb6Ru2Zr4,subst484115,0.4813153782869435,217.54474178275572,194.25247492301196,2.0615741324486447,"# generated using pymatgen data_Zr2Nb3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53443980 _cell_length_b 5.53443980 _cell_length_c 8.48974233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Ru _chemical_formula_sum 'Zr4 Nb6 Ru2' _cell_volume 225.20212118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44052739 1 Zr Zr1 1 0.66666700 0.33333300 0.55947161 1 Zr Zr2 1 0.66666700 0.33333300 0.94052839 1 Zr Zr3 1 0.33333300 0.66666700 0.05947261 1 Nb Nb4 1 0.83231599 0.16768401 0.25000000 1 Nb Nb5 1 0.83231599 0.66463298 0.25000000 1 Nb Nb6 1 0.33536702 0.16768401 0.25000000 1 Nb Nb7 1 0.16768401 0.83231599 0.75000000 1 Nb Nb8 1 0.16768401 0.33536702 0.75000000 1 Nb Nb9 1 0.66463298 0.83231599 0.75000000 1 Ru Ru10 1 0.00000000 0.00000000 0.50000000 1 Ru Ru11 1 0.00000000 1.00000000 1.00000000 1 " V2CrMo,agm001100025,0.3911020218440632,323.5276234477152,282.4604827077868,1.055914131092936,"# generated using pymatgen data_V2CrMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18770183 _cell_length_b 4.18770183 _cell_length_c 4.18770183 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrMo _chemical_formula_sum 'V2 Cr1 Mo1' _cell_volume 51.92927467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " NCrHf,agm002164447,0.4578103392369309,391.19481706578574,291.1926202271364,2.484130676871576,"# generated using pymatgen data_HfCrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09401659 _cell_length_b 3.09401659 _cell_length_c 7.27596675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCrN _chemical_formula_sum 'Hf2 Cr2 N2' _cell_volume 69.65238322 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83242745 1 Hf Hf1 1 0.50000000 0.00000000 0.16757259 1 Cr Cr2 1 0.50000000 0.00000000 0.57548959 1 Cr Cr3 1 0.00000000 0.50000000 0.42451046 1 N N4 1 0.50000000 0.00000000 0.85577437 1 N N5 1 0.00000000 0.50000000 0.14422563 1 " HfNbRu2,subst13063,0.8689334859817115,193.73087827641683,179.4126446882791,10.331425790578958,"# generated using pymatgen data_HfNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48688763 _cell_length_b 4.48688763 _cell_length_c 4.48688763 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbRu2 _chemical_formula_sum 'Hf1 Nb1 Ru2' _cell_volume 63.87348044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ru Ru2 1 0.25000000 0.25000000 0.25000000 1 Ru Ru3 1 0.75000000 0.75000000 0.75000000 1 " V2WOs,agm001146282,0.3682900662252656,307.0020726710649,272.1947288634036,0.6976549193080096,"# generated using pymatgen data_V2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01500831 _cell_length_b 3.01500831 _cell_length_c 6.05414573 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2OsW _chemical_formula_sum 'V2 Os1 W1' _cell_volume 55.03385034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75006203 1 V V1 1 0.00000000 0.00000000 0.24993782 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " Ni2ZrIn,agm002226429,0.4521698560333304,171.9551520127175,151.81809473055154,1.2204261911602292,"# generated using pymatgen data_ZrInNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40778572 _cell_length_b 4.40778572 _cell_length_c 4.40778572 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInNi2 _chemical_formula_sum 'Zr1 In1 Ni2' _cell_volume 60.55450016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " HAgNb2Ti,subst700998,0.9150463491410148,231.0071561564542,154.62763285705842,9.93370074610188,"# generated using pymatgen data_TiNb2AgH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03324968 _cell_length_b 4.03324968 _cell_length_c 4.29553785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2AgH _chemical_formula_sum 'Ti1 Nb2 Ag1 H1' _cell_volume 69.87595663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 " BeNbPd2,agm001148021,0.3791522092763875,243.19669132287325,198.80150455891453,0.6150925920844287,"# generated using pymatgen data_BeNbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76494668 _cell_length_b 2.76494668 _cell_length_c 6.97046929 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbPd2 _chemical_formula_sum 'Be1 Nb1 Pd2' _cell_volume 53.28875080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Pd Pd2 1 0.00000000 0.00000000 0.79654683 1 Pd Pd3 1 0.00000000 0.00000000 0.20345325 1 " TiMoRe2,agm001116543,0.3227619090253653,273.57353496302085,247.69557790301917,0.2358566918110338,"# generated using pymatgen data_TiRe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09369008 _cell_length_b 3.09369008 _cell_length_c 6.19719026 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRe2Mo _chemical_formula_sum 'Ti1 Re2 Mo1' _cell_volume 59.31280184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.00000000 0.00000000 0.74988845 1 Re Re2 1 0.00000000 0.00000000 0.25011165 1 Mo Mo3 1 0.50000000 0.50000000 0.50000005 1 " LiGeRuPt,agm001284162,0.1377195409251843,290.38751665324986,227.2001432121079,4.664358269185684e-16,"# generated using pymatgen data_LiGeRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16760698 _cell_length_b 4.16760698 _cell_length_c 4.16760698 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGeRuPt _chemical_formula_sum 'Li1 Ge1 Ru1 Pt1' _cell_volume 51.18530232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " Be4CuPt,agm003204384,0.2787251645557397,547.2638802958077,370.60444208907165,0.0825066841219755,"# generated using pymatgen data_Be4CuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28695958 _cell_length_b 4.28695958 _cell_length_c 4.28695958 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4CuPt _chemical_formula_sum 'Be4 Cu1 Pt1' _cell_volume 55.71000136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62464920 1.37535080 -0.12605240 1 Be Be1 1 -0.62464920 1.87394760 -0.62464920 1 Be Be2 1 -0.12605240 1.37535080 -0.62464920 1 Be Be3 1 -0.62464920 1.37535080 -0.62464920 1 Cu Cu4 1 -0.25000000 0.75000000 -0.25000000 1 Pt Pt5 1 0.00000000 0.00000000 0.00000000 1 " Ti2Fe,agm002190539,0.5453517067185256,298.24642484091135,273.7335598295562,4.701397294824431,"# generated using pymatgen data_Ti2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15070999 _cell_length_b 5.15070999 _cell_length_c 5.15070999 _cell_angle_alpha 47.78109837 _cell_angle_beta 33.28172125 _cell_angle_gamma 33.28172125 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Fe _chemical_formula_sum 'Ti2 Fe1' _cell_volume 40.98454699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65251086 0.65251086 1 Ti Ti1 1 0.00000000 0.34748896 0.34748896 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 " MnTcTa2,agm002222695,0.1420223403778602,286.9309141425112,253.238315094292,6.267294507104655e-14,"# generated using pymatgen data_Ta2MnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37599461 _cell_length_b 4.37599461 _cell_length_c 4.37599461 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnTc _chemical_formula_sum 'Ta2 Mn1 Tc1' _cell_volume 59.25368124 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Ta Ta1 1 0.75000000 0.75000000 0.75000000 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " AlRh2Ta,agm002327068,0.4158739914576492,210.94728921915475,176.1257916416642,0.9319224970637598,"# generated using pymatgen data_TaAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57302822 _cell_length_b 4.57302822 _cell_length_c 4.57302822 _cell_angle_alpha 77.23618034 _cell_angle_beta 52.37676998 _cell_angle_gamma 52.37676998 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlRh2 _chemical_formula_sum 'Ta1 Al1 Rh2' _cell_volume 58.21266659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 0.49999989 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.24999994 -0.25000006 1 Rh Rh3 1 -0.50000000 0.74999994 0.24999994 1 " BAl2YRu2,agm002137515,0.3520532809239226,310.08683185961337,212.8263849122415,0.4003088494881828,"# generated using pymatgen data_YAl2BRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15706639 _cell_length_b 4.15706639 _cell_length_c 5.40216597 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl2BRu2 _chemical_formula_sum 'Y1 Al2 B1 Ru2' _cell_volume 93.35591597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Al Al1 1 0.50000000 0.50000000 0.73862798 1 Al Al2 1 0.50000000 0.50000000 0.26137187 1 B B3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 Ru Ru5 1 0.00000000 0.50000000 0.00000000 1 " ScZnRh2,agm002314331,0.2275614729814531,227.74063136252727,197.1024026351436,0.0021441446594473,"# generated using pymatgen data_ScZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34814628 _cell_length_b 4.34814628 _cell_length_c 4.34814628 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnRh2 _chemical_formula_sum 'Sc1 Zn1 Rh2' _cell_volume 58.12961418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " MgZr4,agm003193709,0.9486915055478662,157.8606374806618,133.6067768479974,9.070637871544644,"# generated using pymatgen data_MgZr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49001472 _cell_length_b 5.49001472 _cell_length_c 5.49001472 _cell_angle_alpha 133.75511729 _cell_angle_beta 81.12894781 _cell_angle_gamma 81.12894781 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr4 _chemical_formula_sum 'Mg1 Zr4' _cell_volume 109.91840674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.58077590 0.61060049 0.80862559 1 Zr Zr2 1 0.41922410 0.38940100 0.19137590 1 Zr Zr3 1 0.19802510 0.19137590 0.61060000 1 Zr Zr4 1 0.80197490 0.80862559 0.38940149 1 " Cu2ZrIn,agm002266994,0.3205540653121624,172.4199111156308,146.63104568229537,0.1317276369909654,"# generated using pymatgen data_ZrInCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50317328 _cell_length_b 4.50317328 _cell_length_c 4.50317328 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInCu2 _chemical_formula_sum 'Zr1 In1 Cu2' _cell_volume 64.57151551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.75000000 0.75000000 0.75000000 1 Cu Cu3 1 0.25000000 0.25000000 0.25000000 1 " Cu4ZrPd,agm001174239,0.2452704704312775,219.87223761302783,195.113498985475,0.007758747806646,"# generated using pymatgen data_ZrCu4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81763145 _cell_length_b 4.81763145 _cell_length_c 4.81763145 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCu4Pd _chemical_formula_sum 'Zr1 Cu4 Pd1' _cell_volume 79.06526331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Cu Cu1 1 -0.87685880 1.62561960 -0.37438040 1 Cu Cu2 1 -0.37438040 1.12314120 -0.37438040 1 Cu Cu3 1 -0.37438040 1.62561960 -0.87685880 1 Cu Cu4 1 -0.37438040 1.62561960 -0.37438040 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " HTiZnNb2,agm001620281,0.742190048750208,273.7065928225054,195.730610092782,8.16589789919843,"# generated using pymatgen data_TiNb2ZnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97498445 _cell_length_b 3.97498445 _cell_length_c 4.25596418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2ZnH _chemical_formula_sum 'Ti1 Nb2 Zn1 H1' _cell_volume 67.24636792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000009 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " MnTa2Os,agm002702384,0.8108976139079529,222.84770524711496,208.06558993485385,10.441862250261323,"# generated using pymatgen data_Ta2MnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38044179 _cell_length_b 4.38044179 _cell_length_c 4.38044179 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnOs _chemical_formula_sum 'Ta2 Mn1 Os1' _cell_volume 59.43451788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Mn2Ru,agm003198152,0.4171383879985049,336.24282925268625,304.57368123326233,1.6362639220992172,"# generated using pymatgen data_Mn2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93085054 _cell_length_b 3.93084917 _cell_length_c 2.56074866 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Ru _chemical_formula_sum 'Mn2 Ru1' _cell_volume 34.26655510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Mn Mn1 1 0.33333351 0.66666701 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.50000031 1 " GaMo3,agm003264107,0.3594031795780592,289.52054790588863,270.89676286219105,0.5881854424328289,"# generated using pymatgen data_GaMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91485027 _cell_length_b 4.91485027 _cell_length_c 4.91485027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMo3 _chemical_formula_sum 'Ga2 Mo6' _cell_volume 118.72191008 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.25000000 0.00000000 0.50000000 1 Mo Mo3 1 0.75000000 0.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.25000000 1 Mo Mo5 1 0.00000000 0.50000000 0.75000000 1 Mo Mo6 1 0.50000000 0.75000000 0.00000000 1 Mo Mo7 1 0.50000000 0.25000000 0.00000000 1 " NiHfPt2,agm002295686,0.1947880761935704,192.1887439686422,174.58515756071822,4.370228228645528e-05,"# generated using pymatgen data_HfNiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79010709 _cell_length_b 4.79010709 _cell_length_c 4.79010709 _cell_angle_alpha 70.27595202 _cell_angle_beta 48.02970834 _cell_angle_gamma 48.02970834 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNiPt2 _chemical_formula_sum 'Hf1 Ni1 Pt2' _cell_volume 59.54676767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 0.50000015 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.75000025 0.25000025 1 Pt Pt3 1 0.50000000 0.25000025 0.75000025 1 " MgTaOs2,agm003186932,0.3348250640337546,201.17620947741372,176.48121390076116,0.2270501362900952,"# generated using pymatgen data_MgTaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13525060 _cell_length_b 3.13525060 _cell_length_c 6.21505743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaOs2 _chemical_formula_sum 'Mg1 Ta1 Os2' _cell_volume 61.09274883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.75565949 1 Os Os3 1 0.00000000 0.00000000 0.24434051 1 " CrNb2Os,agm001149921,0.2994465508072892,293.8656545994328,261.5778147048411,0.1252638925472859,"# generated using pymatgen data_Nb2CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10117053 _cell_length_b 3.10117053 _cell_length_c 6.25121551 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrOs _chemical_formula_sum 'Nb2 Cr1 Os1' _cell_volume 60.11955658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76048448 1 Nb Nb1 1 0.00000000 0.00000000 0.23951562 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000005 1 " BeV2Zn,agm001139033,0.2625359151861022,367.4156891626128,335.14490770292525,0.035524151568889,"# generated using pymatgen data_BeV2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51627308 _cell_length_b 2.51627308 _cell_length_c 7.44676675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeV2Zn _chemical_formula_sum 'Be1 V2 Zn1' _cell_volume 47.15017339 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.77744711 1 V V2 1 0.00000000 0.00000000 0.22255282 1 Zn Zn3 1 0.50000000 0.50000000 0.49999997 1 " V6GaTc,agm003766987,0.4944217164533681,308.4004596373883,281.47728792333464,3.338150365459968,"# generated using pymatgen data_V6GaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72756546 _cell_length_b 4.72756546 _cell_length_c 4.72756546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6GaTc _chemical_formula_sum 'V6 Ga1 Tc1' _cell_volume 105.66049798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25478220 0.50000000 1 V V1 1 0.74521780 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.74521780 1 V V3 1 0.25478220 0.50000000 0.00000000 1 V V4 1 0.00000000 0.74521780 0.50000000 1 V V5 1 0.50000000 0.00000000 0.25478220 1 Ga Ga6 1 0.00000000 0.00000000 0.00000000 1 Tc Tc7 1 0.50000000 0.50000000 0.50000000 1 " LiAl2Zr,agm003169123,0.2065771893707867,323.8274621275994,272.43681201349807,0.0003521347321014,"# generated using pymatgen data_LiZrAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11127669 _cell_length_b 4.11127669 _cell_length_c 4.02607048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrAl2 _chemical_formula_sum 'Li1 Zr1 Al2' _cell_volume 68.05104278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Zr Zr1 1 0.00000000 0.00000000 0.49999990 1 Al Al2 1 0.00000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.00000000 0.00000000 1 " NHf2Tl,agm005122889,0.3872050089466764,328.93853827686013,197.9784205154291,0.6984384487088529,"# generated using pymatgen data_Hf2TlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58211647 _cell_length_b 7.58211688 _cell_length_c 7.58211647 _cell_angle_alpha 24.63246901 _cell_angle_beta 24.63244742 _cell_angle_gamma 24.63246901 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TlN _chemical_formula_sum 'Hf2 Tl1 N1' _cell_volume 66.58597189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94434656 0.94434656 0.94434656 1 Hf Hf1 1 0.72249252 0.72249252 0.72249252 1 Tl Tl2 1 0.50034262 0.50034262 0.50034262 1 N N3 1 0.33279206 0.33279206 0.33279206 1 " ZrRu2Ta,agm003184445,1.0071425389042166,174.29060108103377,150.4392081645079,11.273102932428278,"# generated using pymatgen data_ZrTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53372415 _cell_length_b 4.53372415 _cell_length_c 3.13837080 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaRu2 _chemical_formula_sum 'Zr1 Ta1 Ru2' _cell_volume 64.50812782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999971 1 Ta Ta1 1 0.50000000 0.50000000 0.49999971 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " YZr,agm003165922,1.0140645009724762,133.77227761276055,105.8161747429276,8.059207097332518,"# generated using pymatgen data_YZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36146486 _cell_length_b 3.36146369 _cell_length_c 10.72058207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr _chemical_formula_sum 'Y2 Zr2' _cell_volume 104.90735733 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.86018263 1 Y Y1 1 0.33333351 0.66666701 0.13981727 1 Zr Zr2 1 0.66666672 0.33333345 0.38706220 1 Zr Zr3 1 0.33333351 0.66666701 0.61293768 1 " SiGeRu2,agm001224847,0.1578009791569773,286.6248188503012,224.44753688833367,2.415121781111491e-09,"# generated using pymatgen data_SiGeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18319663 _cell_length_b 4.18319663 _cell_length_c 2.95688417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiGeRu2 _chemical_formula_sum 'Si1 Ge1 Ru2' _cell_volume 51.74291259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Ge Ge1 1 0.00000000 0.00000000 0.49999972 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " SHf2,agm003295211,0.2455459803451115,224.7192450258785,163.75009549568378,0.0066313458074043,"# generated using pymatgen data_Hf2S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41886260 _cell_length_b 3.41886140 _cell_length_c 5.56606216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2S _chemical_formula_sum 'Hf2 S1' _cell_volume 56.34323458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78775519 1 Hf Hf1 1 0.66666672 0.33333345 0.21224487 1 S S2 1 0.00000000 0.00000000 0.50000006 1 " RhHf2Re,agm002727259,0.1085603146209356,219.48696287669455,207.44598703620423,3.7056851582611825e-272,"# generated using pymatgen data_Hf2ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57108782 _cell_length_b 4.57108782 _cell_length_c 4.57108782 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ReRh _chemical_formula_sum 'Hf2 Re1 Rh1' _cell_volume 67.53730062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Hf Hf1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " TiZn2Nb,agm001229294,0.3584544843887874,256.71976178867106,220.05786860521968,0.4695443494564911,"# generated using pymatgen data_TiNbZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95662253 _cell_length_b 3.95662253 _cell_length_c 3.86214630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbZn2 _chemical_formula_sum 'Ti1 Nb1 Zn2' _cell_volume 60.46136680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Nb Nb1 1 0.00000000 0.00000000 0.50000020 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " InNb5Ta4,subst2271862,0.7458643182242763,194.4487396032264,167.6773208304783,7.038930306837334,"# generated using pymatgen data_Ta4Nb5In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33070440 _cell_length_b 3.33070440 _cell_length_c 16.14808645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4Nb5In _chemical_formula_sum 'Ta4 Nb5 In1' _cell_volume 179.14027930 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.20081737 1 Ta Ta1 1 0.00000000 0.00000000 0.40152654 1 Ta Ta2 1 0.00000000 0.00000000 0.59847346 1 Ta Ta3 1 0.00000000 0.00000000 0.79918263 1 Nb Nb4 1 0.50000000 0.50000000 0.10674956 1 Nb Nb5 1 0.50000000 0.50000000 0.29880572 1 Nb Nb6 1 0.50000000 0.50000000 0.50000000 1 Nb Nb7 1 0.50000000 0.50000000 0.70119428 1 Nb Nb8 1 0.50000000 0.50000000 0.89325044 1 In In9 1 0.00000000 0.00000000 0.00000000 1 " TiZr2Ag,agm001115584,0.4763676934424344,218.12919106508403,186.460487790681,1.894831559037232,"# generated using pymatgen data_Zr2TiAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05655984 _cell_length_b 3.05655984 _cell_length_c 8.29748404 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiAg _chemical_formula_sum 'Zr2 Ti1 Ag1' _cell_volume 77.51972615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75447391 1 Zr Zr1 1 0.00000000 0.00000000 0.24552612 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000004 1 " Al3ZnSr,agm002196130,0.2796688325601785,259.29060804529433,188.2480583912871,0.0435649493569949,"# generated using pymatgen data_SrAl3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38736238 _cell_length_b 6.38736238 _cell_length_c 6.38736238 _cell_angle_alpha 57.17786000 _cell_angle_beta 39.55474337 _cell_angle_gamma 39.55474337 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl3Zn _chemical_formula_sum 'Sr1 Al3 Zn1' _cell_volume 104.79262222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75000000 0.25000000 1 Al Al1 1 0.50000000 0.13422304 -0.36577696 1 Al Al2 1 0.50000000 0.36577700 -0.13422300 1 Al Al3 1 0.00000000 0.50000004 0.50000004 1 Zn Zn4 1 0.00000000 0.00000000 0.00000000 1 " NiGa2Ru,agm001121166,0.3498935606595788,194.45973491549685,165.3233146607577,0.2970594444228034,"# generated using pymatgen data_Ga2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99705915 _cell_length_b 2.99705915 _cell_length_c 5.64960335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2NiRu _chemical_formula_sum 'Ga2 Ni1 Ru1' _cell_volume 50.74679123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74554115 1 Ga Ga1 1 0.00000000 0.00000000 0.25445906 1 Ni Ni2 1 0.50000000 0.50000000 0.50000011 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Mo6Os4Pd2,subst108997,0.6057155696263155,220.58738961483553,201.27522366236937,4.868362451281863,"# generated using pymatgen data_Mo3Os2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73675607 _cell_length_b 4.78817300 _cell_length_c 13.41964694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Os2Pd _chemical_formula_sum 'Mo6 Os4 Pd2' _cell_volume 175.85187911 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00012115 0.75000000 1 Mo Mo1 1 0.00000000 0.33558507 0.92126164 1 Mo Mo2 1 1.00000000 0.66441493 0.42126164 1 Mo Mo3 1 1.00000000 0.66441493 0.07873836 1 Mo Mo4 1 1.00000000 -0.00012115 0.25000000 1 Mo Mo5 1 0.00000000 0.33558507 0.57873936 1 Os Os6 1 0.50000000 0.84093088 0.91521910 1 Os Os7 1 0.50000000 0.84093088 0.58478090 1 Os Os8 1 0.50000000 0.15906912 0.08478090 1 Os Os9 1 0.50000000 0.15906912 0.41521910 1 Pd Pd10 1 0.50000000 0.49631796 0.75000000 1 Pd Pd11 1 0.49999900 0.50368204 0.25000000 1 " V2Sn,agm002322814,0.2948980298937263,324.4456349080148,292.06835527006467,0.1199020063048322,"# generated using pymatgen data_V2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97574834 _cell_length_b 4.97574834 _cell_length_c 4.97574834 _cell_angle_alpha 54.71258508 _cell_angle_beta 37.92283769 _cell_angle_gamma 37.92283769 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Sn _chemical_formula_sum 'V2 Sn1' _cell_volume 46.20753558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.31327806 0.31327806 1 V V1 1 0.00000000 0.68672212 0.68672212 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 " LiVPt2,agm001118995,0.3984019937859236,263.50129716400687,209.67924948583016,0.8743189754605126,"# generated using pymatgen data_LiVPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76257067 _cell_length_b 2.76257067 _cell_length_c 6.94503085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVPt2 _chemical_formula_sum 'Li1 V1 Pt2' _cell_volume 53.00306374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.49999996 1 Pt Pt2 1 0.00000000 0.00000000 0.75284064 1 Pt Pt3 1 0.00000000 0.00000000 0.24715932 1 " Nb2TcRu,agm001121597,1.013536405650197,193.36465451199416,167.947500463121,12.708526233122813,"# generated using pymatgen data_Nb2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15187312 _cell_length_b 3.15187312 _cell_length_c 6.26895901 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcRu _chemical_formula_sum 'Nb2 Tc1 Ru1' _cell_volume 62.27774551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75415093 1 Nb Nb1 1 0.00000000 0.00000000 0.24584887 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999990 1 " Ti2CuRe,agm001228127,0.3545181441014593,266.20981371200816,214.1144263071379,0.4229708075471098,"# generated using pymatgen data_Ti2CuRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26231815 _cell_length_b 4.26231815 _cell_length_c 3.14392423 _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 57.11679077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 " Mg2RhPt,agm003186764,0.137698892523584,242.8349969109597,176.37474750547906,3.5275244141813034e-16,"# generated using pymatgen data_Mg2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11113653 _cell_length_b 3.11113653 _cell_length_c 6.16660238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PtRh _chemical_formula_sum 'Mg2 Pt1 Rh1' _cell_volume 59.68759573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74246261 1 Mg Mg1 1 0.00000000 0.00000000 0.25753739 1 Pt Pt2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " SiTcRu2,agm003184437,0.6913458413448457,235.92556695050308,214.7378725391125,7.490325345462498,"# generated using pymatgen data_SiTcRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81186353 _cell_length_b 2.81186353 _cell_length_c 6.57272819 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTcRu2 _chemical_formula_sum 'Si1 Tc1 Ru2' _cell_volume 51.96777840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.50000000 0.50000004 1 Ru Ru2 1 0.00000000 0.00000000 0.77734121 1 Ru Ru3 1 0.00000000 0.00000000 0.22265888 1 " YLa2Lu,agm001231651,0.8346035601109757,106.03714752277986,95.99505676856582,5.1168959894589365,"# generated using pymatgen data_La2YLu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12059331 _cell_length_b 5.12059331 _cell_length_c 4.85012869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2YLu _chemical_formula_sum 'La2 Y1 Lu1' _cell_volume 127.17268229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Lu Lu3 1 0.50000000 0.50000000 0.49999989 1 " GeSnZr6,subst37865,1.111791232880058,163.6139814577604,140.69808445623306,12.273001948878012,"# generated using pymatgen data_Zr6SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49498765 _cell_length_b 5.49498765 _cell_length_c 5.49498765 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6SnGe _chemical_formula_sum 'Zr6 Sn1 Ge1' _cell_volume 165.92054393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75335383 1 Zr Zr1 1 0.50000000 0.24664617 0.00000000 1 Zr Zr2 1 0.75335383 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.24664617 1 Zr Zr4 1 0.50000000 0.75335383 0.00000000 1 Zr Zr5 1 0.24664617 0.00000000 0.50000000 1 Sn Sn6 1 0.50000000 0.50000000 0.50000000 1 Ge Ge7 1 0.00000000 0.00000000 0.00000000 1 " TiCu2In,agm002321939,0.2696681943550946,202.12780790551207,158.85736028912223,0.0237810213454074,"# generated using pymatgen data_TiInCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36224145 _cell_length_b 4.36224145 _cell_length_c 4.36224145 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInCu2 _chemical_formula_sum 'Ti1 In1 Cu2' _cell_volume 58.69675622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " LiY2Ru,agm002695925,0.3227348773998779,224.55353222524428,164.14495728833214,0.1563925476195408,"# generated using pymatgen data_LiY2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85639250 _cell_length_b 4.85639250 _cell_length_c 4.85639250 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Ru _chemical_formula_sum 'Li1 Y2 Ru1' _cell_volume 80.98905696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.75000000 0.75000000 0.75000000 1 Y Y2 1 0.25000000 0.25000000 0.25000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " HRe2RuW,subst348258,0.8528205856316722,278.16831998237785,184.04906204987967,10.351523443543153,"# generated using pymatgen data_Re2HRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92927021 _cell_length_b 3.92927021 _cell_length_c 3.89447791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2HRuW _chemical_formula_sum 'Re2 H1 Ru1 W1' _cell_volume 60.12748447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 Ru Ru4 1 0.00000000 0.00000000 0.50000000 1 " LiAlTaOs,agm001379190,0.4388792104442929,264.926639651097,203.6138209415842,1.421229259567658,"# generated using pymatgen data_LiTaAlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32527910 _cell_length_b 4.32527910 _cell_length_c 4.32527910 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaAlOs _chemical_formula_sum 'Li1 Ta1 Al1 Os1' _cell_volume 57.21730679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2MoPb,agm001116556,0.3342775288035828,267.8366774604489,225.8623488980012,0.2869281687870539,"# generated using pymatgen data_Ti2MoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34735329 _cell_length_b 3.34735329 _cell_length_c 6.21639324 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoPb _chemical_formula_sum 'Ti2 Mo1 Pb1' _cell_volume 69.65328179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77992383 1 Ti Ti1 1 0.00000000 0.00000000 0.22007596 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Pb Pb3 1 0.50000000 0.50000000 0.49999989 1 " NMn3,agm002164662,0.2897551513786915,495.473638692746,427.581928008812,0.146184810216218,"# generated using pymatgen data_Mn3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55664877 _cell_length_b 2.55664788 _cell_length_c 6.32471188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3N _chemical_formula_sum 'Mn3 N1' _cell_volume 35.80249677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000000 1 Mn Mn1 1 0.66666672 0.33333345 0.19625475 1 Mn Mn2 1 0.66666672 0.33333345 0.80374525 1 N N3 1 0.33333351 0.66666701 0.00000000 1 " BeCuPt2,agm003186325,0.2019647380429766,263.2643483404846,166.31248306528232,0.0001187544745116,"# generated using pymatgen data_BeCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78021662 _cell_length_b 2.78021662 _cell_length_c 6.30721888 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCuPt2 _chemical_formula_sum 'Be1 Cu1 Pt2' _cell_volume 48.75230707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.50000000 1 Pt Pt2 1 0.00000000 0.00000000 0.77638335 1 Pt Pt3 1 0.00000000 0.00000000 0.22361665 1 " Sc2CuTc,agm003192177,0.4569387611159729,224.57433846637483,187.3690455520673,1.582553414909629,"# generated using pymatgen data_Sc2CuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24420078 _cell_length_b 3.24420078 _cell_length_c 6.28830575 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuTc _chemical_formula_sum 'Sc2 Cu1 Tc1' _cell_volume 66.18340376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76132351 1 Sc Sc1 1 0.00000000 0.00000000 0.23867644 1 Cu Cu2 1 0.50000000 0.50000000 0.49999995 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " GaRh2Lu,agm001206512,0.1282872085177828,196.0582236824902,164.81685302542385,1.1921254567725975e-23,"# generated using pymatgen data_LuGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27068021 _cell_length_b 4.27068021 _cell_length_c 3.41125279 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuGaRh2 _chemical_formula_sum 'Lu1 Ga1 Rh2' _cell_volume 62.21684858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " AlRh7,agm002250347,0.3809136946131222,253.9311354213397,242.6831021867504,0.7716217594575089,"# generated using pymatgen data_AlRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34500787 _cell_length_b 5.34500787 _cell_length_c 5.34500787 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRh7 _chemical_formula_sum 'Al1 Rh7' _cell_volume 107.97669964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " Mn,agm003273519,0.961357812681378,287.62585659270883,266.91392486805324,18.423386885026883,"# generated using pymatgen data_Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44684936 _cell_length_b 2.44684936 _cell_length_c 2.44684936 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn _chemical_formula_sum Mn1 _cell_volume 10.35873451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.50000000 1 " NiRu2W,agm003183670,0.3274441360500757,266.528254225032,247.60116025208436,0.2659194321698719,"# generated using pymatgen data_NiRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79710153 _cell_length_b 3.79710153 _cell_length_c 3.65016510 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiRu2W _chemical_formula_sum 'Ni1 Ru2 W1' _cell_volume 52.62800754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 1 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000021 1 " Al2OsAu,agm003191146,0.2363814371872025,278.15339787904355,175.03531240268185,0.0037983968826548,"# generated using pymatgen data_Al2OsAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13993223 _cell_length_b 3.13993223 _cell_length_c 5.83782481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2OsAu _chemical_formula_sum 'Al2 Os1 Au1' _cell_volume 57.55613308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23190569 1 Al Al1 1 0.00000000 0.00000000 0.76809458 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000011 1 " NbMoTc2,agm001216981,0.8981307150298938,223.21730124926208,204.74497048843497,12.547945918284764,"# generated using pymatgen data_NbTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42138459 _cell_length_b 4.42138459 _cell_length_c 3.11252653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Mo _chemical_formula_sum 'Nb1 Tc2 Mo1' _cell_volume 60.84566576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Tc Tc1 1 0.50000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.49999986 1 " Zr3Pt,agm002194271,0.8256514965463224,172.05652641014643,142.1143130915354,7.444577934084076,"# generated using pymatgen data_Zr3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38532479 _cell_length_b 5.38532479 _cell_length_c 5.38532479 _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 'Zr6 Pt2' _cell_volume 156.18369859 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Zr Zr1 1 0.75000000 0.00000000 0.50000000 1 Zr Zr2 1 0.00000000 0.50000000 0.25000000 1 Zr Zr3 1 0.00000000 0.50000000 0.75000000 1 Zr Zr4 1 0.50000000 0.75000000 0.00000000 1 Zr Zr5 1 0.50000000 0.25000000 0.00000000 1 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Pt Pt7 1 0.50000000 0.50000000 0.50000000 1 " BeRu2,agm002201339,0.4504183845817194,347.8167880303881,299.1708645692092,2.3625010202920893,"# generated using pymatgen data_BeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92634301 _cell_length_b 4.92634301 _cell_length_c 4.92634301 _cell_angle_alpha 46.67189870 _cell_angle_beta 32.53238596 _cell_angle_gamma 32.53238596 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRu2 _chemical_formula_sum 'Be1 Ru2' _cell_volume 34.45065923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.34363098 0.34363098 1 Ru Ru2 1 0.00000000 0.65636880 0.65636880 1 " Ti2ZrOs,agm001116827,0.4611362686926309,270.26951420069963,238.78518100473957,2.101020790045755,"# generated using pymatgen data_ZrTi2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08462581 _cell_length_b 3.08462581 _cell_length_c 6.99850082 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Os _chemical_formula_sum 'Zr1 Ti2 Os1' _cell_volume 66.59015004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78552044 1 Ti Ti2 1 0.00000000 0.00000000 0.21447969 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " Al2TcAu,agm003186186,0.1512667403609918,327.985641426392,260.6354246584125,8.407620440194379e-11,"# generated using pymatgen data_Al2TcAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18831642 _cell_length_b 4.18831642 _cell_length_c 3.27742880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TcAu _chemical_formula_sum 'Al2 Tc1 Au1' _cell_volume 57.49263787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.49999974 1 Au Au3 1 0.50000000 0.50000000 0.49999974 1 " Li3Al2,agm003194509,0.2735597989267185,362.2856689541744,298.7195074514465,0.0532918114284972,"# generated using pymatgen data_Li3Al2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32369339 _cell_length_b 5.32369245 _cell_length_c 5.32369339 _cell_angle_alpha 49.07969666 _cell_angle_beta 49.07967753 _cell_angle_gamma 49.07969666 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Al2 _chemical_formula_sum 'Li3 Al2' _cell_volume 79.11426469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.40290164 0.40290248 0.40290164 1 Li Li2 1 0.59709729 0.59709853 0.59709729 1 Al Al3 1 0.80123143 0.80123310 0.80123143 1 Al Al4 1 0.19876750 0.19876791 0.19876750 1 " MgScPt2,agm003186598,0.1703117825791662,231.0052411867348,165.6919161525303,1.975559288040159e-07,"# generated using pymatgen data_MgScPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70080614 _cell_length_b 4.70080614 _cell_length_c 4.70080614 _cell_angle_alpha 78.72594666 _cell_angle_beta 53.29100415 _cell_angle_gamma 53.29100415 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScPt2 _chemical_formula_sum 'Mg1 Sc1 Pt2' _cell_volume 64.61035577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.50000000 0.50000000 1 Pt Pt2 1 0.50000000 0.25000000 -0.25000000 1 Pt Pt3 1 -0.50000000 0.75000000 0.25000000 1 " Sc4Tc6V2,subst755363,0.5104472399045754,240.14394680631503,205.2175184811124,2.7656540425373715,"# generated using pymatgen data_Sc2VTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24200614 _cell_length_b 5.24200614 _cell_length_c 8.17977637 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2VTc3 _chemical_formula_sum 'Sc4 V2 Tc6' _cell_volume 194.65569400 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.43781323 1 Sc Sc1 1 0.66666700 0.33333300 0.56218677 1 Sc Sc2 1 0.66666700 0.33333300 0.93781323 1 Sc Sc3 1 0.33333300 0.66666700 0.06218677 1 V V4 1 1.00000000 1.00000000 0.50000000 1 V V5 1 1.00000000 1.00000000 1.00000000 1 Tc Tc6 1 0.82979713 0.17020287 0.25000000 1 Tc Tc7 1 0.82979713 0.65959526 0.25000000 1 Tc Tc8 1 0.34040474 0.17020287 0.25000000 1 Tc Tc9 1 0.17020287 0.82979713 0.75000000 1 Tc Tc10 1 0.17020287 0.34040474 0.75000000 1 Tc Tc11 1 0.65959426 0.82979713 0.75000000 1 " LiS2Hf,agm002219230,0.7780338299865708,183.2066317285176,111.8068312680463,5.201040668474614,"# generated using pymatgen data_LiHfS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51755744 _cell_length_b 6.51755633 _cell_length_c 6.51755744 _cell_angle_alpha 31.37410355 _cell_angle_beta 31.37410562 _cell_angle_gamma 31.37410355 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfS2 _chemical_formula_sum 'Li1 Hf1 S2' _cell_volume 66.60900747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999929 0.50000089 0.49999929 1 S S2 1 0.74998781 0.74999022 0.74998781 1 S S3 1 0.25001080 0.25001160 0.25001080 1 " HCrRu2Rh,agm001628388,0.6921223169311799,332.7618656655899,242.78204272160173,8.54486907529458,"# generated using pymatgen data_CrHRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77938045 _cell_length_b 3.77938045 _cell_length_c 3.76789113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHRu2Rh _chemical_formula_sum 'Cr1 H1 Ru2 Rh1' _cell_volume 53.81948895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.50000010 1 " VWRe,agm003160443,0.3113227140063632,295.85764387319455,262.6693323016297,0.1820561590850924,"# generated using pymatgen data_VReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07648763 _cell_length_b 5.07648763 _cell_length_c 5.07648763 _cell_angle_alpha 50.44720630 _cell_angle_beta 35.07560433 _cell_angle_gamma 35.07560433 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReW _chemical_formula_sum 'V1 Re1 W1' _cell_volume 42.98633328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.09620015 0.09620015 1 Re Re1 1 0.00000000 0.43373001 0.43373001 1 W W2 1 0.00000000 0.76189562 0.76189562 1 " Ti2GaAu,agm001228159,0.444579757059418,241.33431001214805,198.01382759059487,1.4705315659091198,"# generated using pymatgen data_Ti2GaAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94476896 _cell_length_b 3.94476896 _cell_length_c 4.03072942 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaAu _chemical_formula_sum 'Ti2 Ga1 Au1' _cell_volume 62.72299543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga2 1 0.50000000 0.50000000 0.49999980 1 Au Au3 1 0.00000000 0.00000000 0.49999980 1 " HMo,agm001192155,0.9481877963761698,382.3651364843312,238.19416616860465,16.32707763504537,"# generated using pymatgen data_MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89691995 _cell_length_b 2.89691995 _cell_length_c 2.89691995 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoH _chemical_formula_sum 'Mo1 H1' _cell_volume 17.19073667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 " Nb6OsAu,agm003260639,0.4537997155460294,243.74640140075587,217.5517781725935,1.7781083186945843,"# generated using pymatgen data_Nb6OsAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14105130 _cell_length_b 5.14105130 _cell_length_c 5.14105130 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6OsAu _chemical_formula_sum 'Nb6 Os1 Au1' _cell_volume 135.88008597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75575600 1 Nb Nb1 1 0.50000000 0.24424400 0.00000000 1 Nb Nb2 1 0.75575600 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24424400 1 Nb Nb4 1 0.50000000 0.75575600 0.00000000 1 Nb Nb5 1 0.24424400 0.00000000 0.50000000 1 Os Os6 1 0.00000000 0.00000000 0.00000000 1 Au Au7 1 0.50000000 0.50000000 0.50000000 1 " PNiRh,agm003160294,0.2627854699532038,305.267169176089,234.45625133988048,0.0251855320499433,"# generated using pymatgen data_NiPRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78012291 _cell_length_b 3.78012291 _cell_length_c 3.78012291 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiPRh _chemical_formula_sum 'Ni1 P1 Rh1' _cell_volume 38.19467038 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " NaS2Hf,agm002225311,0.8385046531611627,171.6162175909542,101.93022252993882,5.5510713252662285,"# generated using pymatgen data_NaHfS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08599144 _cell_length_b 7.08599253 _cell_length_c 7.08599144 _cell_angle_alpha 29.35088679 _cell_angle_beta 29.35083513 _cell_angle_gamma 29.35088679 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfS2 _chemical_formula_sum 'Na1 Hf1 S2' _cell_volume 75.64577248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 0.49999979 0.49999979 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.74101479 0.74101479 0.74101479 1 S S3 1 0.25898482 0.25898482 0.25898482 1 " TiCu2Zn,agm002358245,0.2257446099791345,237.55594222039733,190.70132170698167,0.0017774622673501,"# generated using pymatgen data_TiZnCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14275438 _cell_length_b 4.14275438 _cell_length_c 4.14275438 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZnCu2 _chemical_formula_sum 'Ti1 Zn1 Cu2' _cell_volume 50.27505522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 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 " Be2NiCu,agm001198660,0.285153558306161,437.6582855224519,323.37455318619044,0.0930685899712514,"# generated using pymatgen data_Be2CuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75701530 _cell_length_b 3.75701530 _cell_length_c 2.57602384 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CuNi _chemical_formula_sum 'Be2 Cu1 Ni1' _cell_volume 36.36099891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.49999971 1 Ni Ni3 1 0.50000000 0.50000000 0.49999971 1 " AuNb2Ta,subst1278779,1.167176028602998,144.19264607705125,86.8725469037974,8.266550411714883,"# generated using pymatgen data_TaNb2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36456698 _cell_length_b 3.36456698 _cell_length_c 6.15852341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Au _chemical_formula_sum 'Ta1 Nb2 Au1' _cell_volume 69.71640021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75777119 1 Nb Nb1 1 0.00000000 0.00000000 0.24222881 1 Au Au2 1 0.50000000 0.50000000 0.50000000 1 Ta Ta3 1 0.50000000 0.50000000 0.00000000 1 " RuIr,agm003190347,0.5119367915892554,254.0846061775555,246.51482017892425,3.350521760939932,"# generated using pymatgen data_IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68152877 _cell_length_b 2.68152877 _cell_length_c 7.61516094 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRu _chemical_formula_sum 'Ir2 Ru2' _cell_volume 54.75755003 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.12797717 1 Ir Ir1 1 0.00000000 0.50000000 0.87202272 1 Ru Ru2 1 0.50000000 0.00000000 0.62282727 1 Ru Ru3 1 0.00000000 0.50000000 0.37717259 1 " Al2FeNi,agm002367813,0.1482402097467137,344.38099238898667,298.23369985462125,1.3050491402026797e-11,"# generated using pymatgen data_Al2FeNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87115466 _cell_length_b 2.87115466 _cell_length_c 5.60226589 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2FeNi _chemical_formula_sum 'Al2 Fe1 Ni1' _cell_volume 46.18244184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.24154792 1 Al Al1 1 0.50000000 0.50000000 0.75845213 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.50000005 1 " TiNb2W,agm001228989,1.0149093849445985,214.4850441607017,181.6833421041207,13.801040324369804,"# generated using pymatgen data_TiNb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55249618 _cell_length_b 4.55249618 _cell_length_c 3.20831250 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2W _chemical_formula_sum 'Ti1 Nb2 W1' _cell_volume 66.49298700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000014 1 " ScPd3,agm001830078,0.2205967701459718,196.58758836227076,173.69086169032505,0.0010162373296446,"# generated using pymatgen data_ScPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93866014 _cell_length_b 3.93866014 _cell_length_c 3.93866014 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPd3 _chemical_formula_sum 'Sc1 Pd3' _cell_volume 61.10060690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.50000000 1 Pd Pd3 1 0.50000000 0.00000000 0.00000000 1 " V3Ni,agm003264064,0.7495114167729728,287.77046229998894,269.37269031839213,11.394105637263664,"# generated using pymatgen data_V3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60887313 _cell_length_b 4.60887313 _cell_length_c 4.60887313 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Ni _chemical_formula_sum 'V6 Ni2' _cell_volume 97.90035347 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 V V1 1 0.50000000 0.75000000 0.00000000 1 V V2 1 0.25000000 0.00000000 0.50000000 1 V V3 1 0.75000000 0.00000000 0.50000000 1 V V4 1 0.00000000 0.50000000 0.25000000 1 V V5 1 0.00000000 0.50000000 0.75000000 1 Ni Ni6 1 0.50000000 0.50000000 0.50000000 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 " Be4AlRe,agm003195936,0.7605653146545757,443.84294883392016,289.44870228181355,12.790746368512323,"# generated using pymatgen data_Be4AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35754056 _cell_length_b 4.35754056 _cell_length_c 4.35754056 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4AlRe _chemical_formula_sum 'Be4 Al1 Re1' _cell_volume 58.50720043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37819060 1.62180940 -0.37819060 1 Be Be1 1 -0.37819060 1.62180940 -0.86542820 1 Be Be2 1 -0.37819060 1.13457180 -0.37819060 1 Be Be3 1 -0.86542820 1.62180940 -0.37819060 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 Re Re5 1 -0.75000000 2.25000000 -0.75000000 1 " ScLaLu,agm001839479,0.859660607267862,126.80623669251804,105.10309838814672,5.964104785916334,"# generated using pymatgen data_LaLuSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55228343 _cell_length_b 7.55228343 _cell_length_c 7.55228343 _cell_angle_alpha 37.71760316 _cell_angle_beta 26.42498186 _cell_angle_gamma 26.42498186 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaLuSc _chemical_formula_sum 'La1 Lu1 Sc1' _cell_volume 85.18129306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32969592 0.32969592 1 Lu Lu1 1 0.00000000 0.00712887 0.00712887 1 Sc Sc2 1 0.00000000 0.66317538 0.66317538 1 " BeCo2Ga,agm001136743,0.139119433003896,340.0434507735476,283.7519147434461,3.1832425557712357e-15,"# generated using pymatgen data_BeGaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71254332 _cell_length_b 2.71254332 _cell_length_c 5.42661109 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGaCo2 _chemical_formula_sum 'Be1 Ga1 Co2' _cell_volume 39.92841431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.50000000 0.50000000 0.50000015 1 Co Co2 1 0.00000000 0.00000000 0.77276360 1 Co Co3 1 0.00000000 0.00000000 0.22723665 1 " TcRe,agm003157814,0.8329680686191355,216.3320144393623,195.8599749560875,10.399132982395878,"# generated using pymatgen data_ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73562074 _cell_length_b 2.73561978 _cell_length_c 4.40937472 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc _chemical_formula_sum 'Re1 Tc1' _cell_volume 28.57716958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000000 1 " Li2RhIn,agm003185970,0.2767096341563686,264.6883630485263,156.27427986391942,0.031975861450654,"# generated using pymatgen data_Li2InRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40587626 _cell_length_b 4.40587626 _cell_length_c 4.40587626 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InRh _chemical_formula_sum 'Li2 In1 Rh1' _cell_volume 60.47583711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.25000000 0.25000000 0.25000000 1 " LiCu,agm002092911,0.2771530500646398,319.24704416488146,217.09988822818647,0.0452540831456793,"# generated using pymatgen data_LiCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55685621 _cell_length_b 2.55685621 _cell_length_c 3.78529011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu _chemical_formula_sum 'Li1 Cu1' _cell_volume 24.74638584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.50000000 1 " Be2SiCo,agm003191619,0.4409595802813364,406.9032904924716,310.7683693290291,2.220025278683045,"# generated using pymatgen data_Be2CoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08989236 _cell_length_b 4.08989236 _cell_length_c 4.08989236 _cell_angle_alpha 70.10881097 _cell_angle_beta 47.92386784 _cell_angle_gamma 47.92386784 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoSi _chemical_formula_sum 'Be2 Co1 Si1' _cell_volume 36.94880624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.50000000 0.75000005 0.25000005 1 Co Co2 1 0.00000000 0.50000010 0.50000010 1 Si Si3 1 0.50000000 0.25000005 -0.24999995 1 " NaS2Hf,agm005113878,0.934267066632332,163.87412936249754,92.71814482539128,6.198846709978464,"# generated using pymatgen data_NaHfS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23503164 _cell_length_b 7.23503062 _cell_length_c 7.23503164 _cell_angle_alpha 28.59061574 _cell_angle_beta 28.59066415 _cell_angle_gamma 28.59061574 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfS2 _chemical_formula_sum 'Na1 Hf1 S2' _cell_volume 76.66767648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50171985 0.50171985 0.50171985 1 Hf Hf1 1 0.33267021 0.33267021 0.33267021 1 S S2 1 0.92625287 0.92625287 0.92625287 1 S S3 1 0.73934462 0.73934462 0.73934462 1 " CV2In,agm003260682,0.2632622450847343,478.7676626048205,366.0034791496498,0.0402694487931651,"# generated using pymatgen data_V2InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98576069 _cell_length_b 2.98575964 _cell_length_c 13.44661212 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2InC _chemical_formula_sum 'V4 In2 C2' _cell_volume 103.81337195 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.07801771 1 V V1 1 0.33333351 0.66666701 0.42198229 1 V V2 1 0.66666672 0.33333345 0.57801771 1 V V3 1 0.66666672 0.33333345 0.92198231 1 In In4 1 0.33333351 0.66666701 0.75000000 1 In In5 1 0.66666672 0.33333345 0.25000000 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000000 1 " Zn3Mo,agm001190564,0.124348165578377,260.610079789044,230.84315572112547,5.807384197714548e-29,"# generated using pymatgen data_Zn3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80358819 _cell_length_b 3.80358819 _cell_length_c 3.80358819 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Mo _chemical_formula_sum 'Zn3 Mo1' _cell_volume 55.02758711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.50000000 0.50000000 1 Zn Zn1 1 0.50000000 0.00000000 0.50000000 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " TiMoTaOs,agm001294094,0.3049936641939638,276.89730664851027,249.5621963170012,0.1428062264418607,"# generated using pymatgen data_TaTiMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42999584 _cell_length_b 4.42999584 _cell_length_c 4.42999584 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiMoOs _chemical_formula_sum 'Ta1 Ti1 Mo1 Os1' _cell_volume 61.47449303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " BRh2Tl,agm005110816,0.4971211104049574,236.6967029014995,151.95810674397543,1.8499938923280697,"# generated using pymatgen data_TlBRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71694914 _cell_length_b 6.71694804 _cell_length_c 6.71694914 _cell_angle_alpha 27.53476804 _cell_angle_beta 27.53482621 _cell_angle_gamma 27.53476804 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBRh2 _chemical_formula_sum 'Tl1 B1 Rh2' _cell_volume 57.16639392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50002718 0.50002718 0.50002718 1 B B1 1 0.66743234 0.66743234 0.66743234 1 Rh Rh2 1 0.05438446 0.05438446 0.05438446 1 Rh Rh3 1 0.27853008 0.27853008 0.27853008 1 " PSc2Te,agm003186649,0.2132192234841398,297.3014635913966,246.4716598935614,0.0006846069761897,"# generated using pymatgen data_Sc2TeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94456483 _cell_length_b 6.94456469 _cell_length_c 6.94456483 _cell_angle_alpha 32.16383394 _cell_angle_beta 32.16378849 _cell_angle_gamma 32.16383394 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TeP _chemical_formula_sum 'Sc2 Te1 P1' _cell_volume 84.34958441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76450396 0.76450635 0.76450396 1 Sc Sc1 1 0.23549507 0.23549581 0.23549507 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 0.49999951 0.50000108 0.49999951 1 " CAlTiV,agm003260618,0.2071767639115964,509.10111015466407,415.0967938860558,0.0005773222749402,"# generated using pymatgen data_TiAlVC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95719570 _cell_length_b 2.95719467 _cell_length_c 13.33049706 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlVC _chemical_formula_sum 'Ti2 Al2 V2 C2' _cell_volume 100.95710886 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41251577 1 Ti Ti1 1 0.33333351 0.66666701 0.58748416 1 Al Al2 1 0.66666672 0.33333345 0.75877783 1 Al Al3 1 0.33333351 0.66666701 0.24122210 1 V V4 1 0.33333351 0.66666701 0.91890050 1 V V5 1 0.66666672 0.33333345 0.08109943 1 C C6 1 0.00000000 0.00000000 0.49999996 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " V12,subst100297,0.458794206218566,293.66697947904646,261.8662389418372,2.251019562893165,"# generated using pymatgen data_V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88957092 _cell_length_b 4.88957092 _cell_length_c 7.71702949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural V _chemical_formula_sum V12 _cell_volume 159.77995361 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.82859637 0.17140363 0.25000000 1 V V1 1 0.82859637 0.65719274 0.25000000 1 V V2 1 0.65719274 0.82859637 0.75000000 1 V V3 1 0.17140363 0.82859637 0.75000000 1 V V4 1 0.00000000 0.00000000 0.00000000 1 V V5 1 0.34280726 0.17140363 0.25000000 1 V V6 1 0.17140363 0.34280726 0.75000000 1 V V7 1 0.00000000 0.00000000 0.50000000 1 V V8 1 0.66666700 0.33333300 0.56247450 1 V V9 1 0.33333300 0.66666700 0.06247450 1 V V10 1 0.33333300 0.66666700 0.43752550 1 V V11 1 0.66666700 0.33333300 0.93752550 1 " TcRh5,agm003198640,0.4211519307385255,264.3495721282119,254.21172978104127,1.4352749977294934,"# generated using pymatgen data_TcRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67173159 _cell_length_b 2.67173159 _cell_length_c 11.42027124 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRh5 _chemical_formula_sum 'Tc1 Rh5' _cell_volume 81.51960537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999998 1 Rh Rh1 1 0.00000000 0.00000000 0.66379836 1 Rh Rh2 1 0.50000000 0.50000000 0.83601570 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.16398423 1 Rh Rh5 1 0.00000000 0.00000000 0.33620157 1 " Ga2RuRh,agm001121213,0.354310354690903,191.90684923702943,170.05250891599874,0.3342657311971216,"# generated using pymatgen data_Ga2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98602581 _cell_length_b 2.98602581 _cell_length_c 5.99750151 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2RuRh _chemical_formula_sum 'Ga2 Ru1 Rh1' _cell_volume 53.47582323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75411832 1 Ga Ga1 1 0.00000000 0.00000000 0.24588163 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999995 1 " LiAlAu2,agm002342267,0.3721570491461216,210.6347813579892,120.76450435043502,0.3322216740453873,"# generated using pymatgen data_LiAlAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38615447 _cell_length_b 4.38615447 _cell_length_c 4.38615447 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlAu2 _chemical_formula_sum 'Li1 Al1 Au2' _cell_volume 59.66735283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Au Au2 1 0.75000000 0.75000000 0.75000000 1 Au Au3 1 0.25000000 0.25000000 0.25000000 1 " AlScCuZn,agm001341775,0.3021858153404797,235.8293619750144,174.6286129128238,0.0915218380619863,"# generated using pymatgen data_ScAlZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40080905 _cell_length_b 4.40080905 _cell_length_c 4.40080905 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlZnCu _chemical_formula_sum 'Sc1 Al1 Zn1 Cu1' _cell_volume 60.26741672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu3 1 -0.75000000 2.25000000 -0.75000000 1 " CuZrIn,agm002209108,0.1555219607296566,208.77311770275944,186.9870759776521,6.584210969554248e-10,"# generated using pymatgen data_ZrInCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38334151 _cell_length_b 4.38333997 _cell_length_c 6.69123656 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInCu _chemical_formula_sum 'Zr2 In2 Cu2' _cell_volume 111.33902898 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01244659 1 Zr Zr1 1 0.00000000 0.00000000 0.51244645 1 In In2 1 0.66666672 0.33333345 0.77666810 1 In In3 1 0.33333351 0.66666701 0.27666823 1 Cu Cu4 1 0.66666672 0.33333345 0.18885514 1 Cu Cu5 1 0.33333351 0.66666701 0.68885501 1 " MgAlPd,agm001840182,0.2864782719301078,252.75815445408588,167.13186407537842,0.0506166872298001,"# generated using pymatgen data_MgAlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19884426 _cell_length_b 5.19884426 _cell_length_c 5.19884426 _cell_angle_alpha 51.65499231 _cell_angle_beta 35.88475277 _cell_angle_gamma 35.88475277 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlPd _chemical_formula_sum 'Mg1 Al1 Pd1' _cell_volume 48.01174454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.60956921 0.60956921 1 Al Al1 1 0.00000000 0.30526247 0.30526247 1 Pd Pd2 1 0.00000000 0.93516737 0.93516737 1 " TiNbRe2,agm001116457,0.255958639579207,279.0601220225701,247.3570133851533,0.0185376628566423,"# generated using pymatgen data_TiNbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12957624 _cell_length_b 3.12957624 _cell_length_c 6.25859854 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbRe2 _chemical_formula_sum 'Ti1 Nb1 Re2' _cell_volume 61.29826253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1 Re Re2 1 0.00000000 0.00000000 0.74611948 1 Re Re3 1 0.00000000 0.00000000 0.25388027 1 " Zr2NbOs,agm002194186,0.6904936486897404,205.85035120112207,185.68634429950183,6.458995835753706,"# generated using pymatgen data_Zr2NbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66921180 _cell_length_b 4.66921180 _cell_length_c 4.66921180 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbOs _chemical_formula_sum 'Zr2 Nb1 Os1' _cell_volume 71.98064352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " ScTcW,agm003159956,0.2424529625896122,278.2789829778206,247.11305875881692,0.0081778652553724,"# generated using pymatgen data_ScTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50594688 _cell_length_b 5.50594688 _cell_length_c 5.50594688 _cell_angle_alpha 47.29567662 _cell_angle_beta 32.95400006 _cell_angle_gamma 32.95400006 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTcW _chemical_formula_sum 'Sc1 Tc1 W1' _cell_volume 49.20061120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99674742 0.99674742 1 Tc Tc1 1 0.00000000 0.31999093 0.31999093 1 W W2 1 0.00000000 0.68326229 0.68326229 1 " Ta2TiV,subst1277501,1.5948407523349837,182.493824761115,121.82684798632587,17.037521674057903,"# generated using pymatgen data_Ta2TiV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15081584 _cell_length_b 3.15081584 _cell_length_c 6.52403627 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiV _chemical_formula_sum 'Ta2 Ti1 V1' _cell_volume 64.76828650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.50000000 1 Ta Ta2 1 0.00000000 0.00000000 0.76719913 1 Ta Ta3 1 0.00000000 0.00000000 0.23280087 1 " HV,agm002087546,0.504599326399428,446.2375191986686,281.8574348078936,3.642565643903575,"# generated using pymatgen data_VH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67058750 _cell_length_b 2.67058657 _cell_length_c 4.82186859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VH _chemical_formula_sum 'V2 H2' _cell_volume 29.78238165 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000000 1 V V1 1 0.66666672 0.33333345 0.25000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.50000000 1 " YLu3,agm001280601,0.5539573794865473,126.9980662717624,113.69510396181714,2.0630814727627738,"# generated using pymatgen data_YLu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90197527 _cell_length_b 5.90197527 _cell_length_c 5.90197527 _cell_angle_alpha 70.58083306 _cell_angle_beta 48.22260358 _cell_angle_gamma 48.22260358 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLu3 _chemical_formula_sum 'Y1 Lu3' _cell_volume 112.01428886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000000 0.75000000 1 Lu Lu2 1 0.50000000 0.75000000 0.25000000 1 Lu Lu3 1 0.00000000 0.50000000 0.50000000 1 " Cr2IrOs,subst515458,0.962876113126466,239.52648276697667,210.37846419287712,14.617158686654111,"# generated using pymatgen data_Cr2IrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63952349 _cell_length_b 3.65515603 _cell_length_c 5.29656008 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2IrOs _chemical_formula_sum 'Cr2 Ir1 Os1' _cell_volume 51.10052423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99618345 1 Cr Cr1 1 0.00000000 0.00000000 0.50381655 1 Ir Ir2 1 0.50000000 0.50000000 0.25000000 1 Os Os3 1 0.50000000 0.50000000 0.75000000 1 " Ti2NiTc,agm001228329,0.3660499371588482,251.56957121960167,206.10728917687703,0.5076101214615892,"# generated using pymatgen data_Ti2TcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21091176 _cell_length_b 4.21091176 _cell_length_c 3.10655383 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcNi _chemical_formula_sum 'Ti2 Tc1 Ni1' _cell_volume 55.08472242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.49999986 1 Ni Ni3 1 0.50000000 0.50000000 0.49999986 1 " TiTc2W,agm002746616,0.1631073520983323,309.91115669433,283.5172042603121,2.89746513837968e-08,"# generated using pymatgen data_TiTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36070691 _cell_length_b 4.36070691 _cell_length_c 4.36070691 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2W _chemical_formula_sum 'Ti1 Tc2 W1' _cell_volume 58.63483368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " H2CTa2,agm002215645,0.729675164988826,682.1000444574426,297.9273238735332,11.975324356773974,"# generated using pymatgen data_Ta2H2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17573001 _cell_length_b 3.17572890 _cell_length_c 5.13498077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2H2C _chemical_formula_sum 'Ta2 H2 C1' _cell_volume 44.84937523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22921658 1 Ta Ta1 1 0.66666672 0.33333345 0.77078317 1 H H2 1 0.33333351 0.66666701 0.60772877 1 H H3 1 0.66666672 0.33333345 0.39227098 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Mo4Rh2Ru2,subst1380869,0.6154850030323045,236.14179107349085,221.853230344664,5.6237743806971325,"# generated using pymatgen data_Mo2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82339146 _cell_length_b 3.87289575 _cell_length_c 7.72789684 _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 'Mo4 Ru2 Rh2' _cell_volume 114.43157843 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.12420158 1 Mo Mo1 1 0.00000000 0.75000000 0.87579842 1 Mo Mo2 1 0.00000000 0.25000000 0.62721809 1 Mo Mo3 1 0.00000000 0.75000000 0.37278191 1 Ru Ru4 1 0.50000000 0.25000000 0.87295144 1 Ru Ru5 1 0.50000000 0.75000000 0.12704856 1 Rh Rh6 1 0.50000000 0.25000000 0.37653805 1 Rh Rh7 1 0.50000000 0.75000000 0.62346195 1 " MoRh5,agm003203957,0.4216149259737498,262.07261872579807,246.89958927061107,1.4025322254855217,"# generated using pymatgen data_MoRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69624770 _cell_length_b 4.69624605 _cell_length_c 4.31648563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRh5 _chemical_formula_sum 'Mo1 Rh5' _cell_volume 82.44469544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 1 Rh Rh1 1 0.66434980 0.00000000 0.00000000 1 Rh Rh2 1 0.33565028 0.33565036 0.00000000 1 Rh Rh3 1 0.00000015 0.66435011 0.00000000 1 Rh Rh4 1 0.66666672 0.33333345 0.49999978 1 Rh Rh5 1 0.33333351 0.66666701 0.49999978 1 " CaNiAs,agm002203819,0.2963408717349188,223.9436442292617,190.9549971441006,0.0824097337714392,"# generated using pymatgen data_CaNiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95245209 _cell_length_b 3.95245070 _cell_length_c 4.19317223 _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 'Ca1 Ni1 As1' _cell_volume 56.72916063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000000 1 As As2 1 0.33333351 0.66666701 0.50000000 1 " RuW2Ir,agm003181376,0.5674794520286771,208.73307983035423,192.47948195326205,3.7858463767322,"# generated using pymatgen data_IrRuW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74696677 _cell_length_b 4.74696677 _cell_length_c 2.75008060 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 70.85066260 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRuW2 _chemical_formula_sum 'Ir1 Ru1 W2' _cell_volume 58.54050377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 0.49999993 0.50000020 1 Ru Ru1 1 0.00000000 0.00000000 0.50000020 1 W W2 1 0.49999986 0.99999986 0.00000000 1 W W3 1 -0.00000007 0.49999993 0.00000000 1 " Ti2Ru,agm002190655,0.3917336458410866,313.391445237846,289.7272606148981,1.0927439855193677,"# generated using pymatgen data_Ti2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23242325 _cell_length_b 5.23242325 _cell_length_c 5.23242325 _cell_angle_alpha 48.73159339 _cell_angle_beta 33.92245257 _cell_angle_gamma 33.92245257 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Ru _chemical_formula_sum 'Ti2 Ru1' _cell_volume 44.42213137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65680539 0.65680539 1 Ti Ti1 1 0.00000000 0.34319474 0.34319474 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 " CuRh2Re,agm003178059,0.3357366997238755,233.46651930497217,213.97817491243097,0.2811458531601205,"# generated using pymatgen data_CuReRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72319513 _cell_length_b 2.72319513 _cell_length_c 7.17595139 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuReRh2 _chemical_formula_sum 'Cu1 Re1 Rh2' _cell_volume 53.21536079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.50000008 1 Rh Rh2 1 0.00000000 0.00000000 0.75245249 1 Rh Rh3 1 0.00000000 0.00000000 0.24754770 1 " V6FeCo,agm003769284,0.3846344287334369,337.0077053093312,317.8764572677921,1.0734547363475604,"# generated using pymatgen data_V6FeCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58958991 _cell_length_b 4.58958991 _cell_length_c 4.58958991 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6FeCo _chemical_formula_sum 'V6 Fe1 Co1' _cell_volume 96.67666200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25107310 0.50000000 0.00000000 1 V V1 1 0.50000000 0.00000000 0.74892690 1 V V2 1 0.00000000 0.74892690 0.50000000 1 V V3 1 0.50000000 0.00000000 0.25107310 1 V V4 1 0.74892690 0.50000000 0.00000000 1 V V5 1 0.00000000 0.25107310 0.50000000 1 Fe Fe6 1 0.50000000 0.50000000 0.50000000 1 Co Co7 1 0.00000000 0.00000000 0.00000000 1 " MgSc2Ga,agm001136464,0.283338541930023,236.9009583242276,190.4875717449341,0.0510658994867753,"# generated using pymatgen data_MgSc2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40877489 _cell_length_b 3.40877489 _cell_length_c 6.94609469 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Ga _chemical_formula_sum 'Mg1 Sc2 Ga1' _cell_volume 80.71185787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77010188 1 Sc Sc2 1 0.00000000 0.00000000 0.22989832 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " BeRu2Ta,agm003186345,0.5202004783036394,256.56969520825425,199.2315629105359,2.890644474779154,"# generated using pymatgen data_TaBeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03352528 _cell_length_b 3.03352528 _cell_length_c 5.75458836 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBeRu2 _chemical_formula_sum 'Ta1 Be1 Ru2' _cell_volume 52.95530818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.50000000 0.50000000 0.50000011 1 Ru Ru2 1 0.00000000 0.00000000 0.72844243 1 Ru Ru3 1 0.00000000 0.00000000 0.27155778 1 " BeTi2Tc,agm001116415,0.4196646323690335,365.355086704522,296.7877902803307,1.648519406607199,"# generated using pymatgen data_Ti2BeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08689704 _cell_length_b 3.08689704 _cell_length_c 5.69509969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2BeTc _chemical_formula_sum 'Ti2 Be1 Tc1' _cell_volume 54.26822510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75541721 1 Ti Ti1 1 0.00000000 0.00000000 0.24458296 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000005 1 " ScZrRu2,agm003189755,0.1576697015853311,257.56689342772336,228.70851453162248,2.3134268703528503e-09,"# generated using pymatgen data_ZrScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51989516 _cell_length_b 4.51989516 _cell_length_c 3.20451527 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScRu2 _chemical_formula_sum 'Zr1 Sc1 Ru2' _cell_volume 65.46649160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Sc Sc1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " BeTiPt,agm001259416,0.6404198394933593,275.8115616122672,208.83221066450608,5.968899154286349,"# generated using pymatgen data_TiBePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07699765 _cell_length_b 4.07699622 _cell_length_c 2.74927036 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBePt _chemical_formula_sum 'Ti1 Be1 Pt1' _cell_volume 39.57571784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000030 1 Be Be1 1 0.66666672 0.33333345 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 " ScCuZrRh,agm001343803,0.6327011301647014,169.5343802695379,138.94756879089016,3.831069718902225,"# generated using pymatgen data_ZrScCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56328308 _cell_length_b 4.56328308 _cell_length_c 4.56328308 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScCuRh _chemical_formula_sum 'Zr1 Sc1 Cu1 Rh1' _cell_volume 67.19194824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " Nb3Au,agm003161952,0.5032462688849756,222.31891099061068,184.62714483799647,2.354593547811681,"# generated using pymatgen data_Nb3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77572560 _cell_length_b 2.77572560 _cell_length_c 9.21911715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 76.48726282 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Au _chemical_formula_sum 'Nb3 Au1' _cell_volume 69.06384006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000024 0.50000024 0.75142406 1 Nb Nb1 1 0.00000000 0.00000000 0.49999996 1 Nb Nb2 1 0.50000024 0.50000024 0.24857583 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " Nb2WOs,agm001146204,0.3590586035494139,243.36496346708412,219.08473571103931,0.4727420714320703,"# generated using pymatgen data_Nb2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17876802 _cell_length_b 3.17876802 _cell_length_c 6.37938371 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2OsW _chemical_formula_sum 'Nb2 Os1 W1' _cell_volume 64.46090455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74831003 1 Nb Nb1 1 0.00000000 0.00000000 0.25168977 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " AlTc,agm001418562,0.1626500921877973,328.21786311369215,282.6114789393546,2.4194689258546033e-08,"# generated using pymatgen data_AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05900093 _cell_length_b 3.05900093 _cell_length_c 5.94355927 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTc _chemical_formula_sum 'Al2 Tc2' _cell_volume 55.61677677 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63313261 1 Al Al1 1 0.50000000 0.00000000 0.36686718 1 Tc Tc2 1 0.00000000 0.50000000 0.13179718 1 Tc Tc3 1 0.50000000 0.00000000 0.86820261 1 " Ni3Zr,agm002167739,0.1277889273562957,221.01614824208,185.77419538684745,3.547955434806386e-24,"# generated using pymatgen data_ZrNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69851370 _cell_length_b 3.69851370 _cell_length_c 3.69851370 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNi3 _chemical_formula_sum 'Zr1 Ni3' _cell_volume 50.59198229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.50000000 1 Ni Ni3 1 0.00000000 0.50000000 0.50000000 1 " Ti2TcRe,agm001116728,0.3933163076308179,284.8869501487987,245.59772782203785,0.949461413568821,"# generated using pymatgen data_Ti2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07441798 _cell_length_b 3.07441798 _cell_length_c 6.15950726 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReTc _chemical_formula_sum 'Ti2 Re1 Tc1' _cell_volume 58.21994540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75153326 1 Ti Ti1 1 0.00000000 0.00000000 0.24846699 1 Re Re2 1 0.50000000 0.50000000 0.50000010 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " LiGa2Ru,agm001121192,0.2915866277371454,257.4469761596974,203.0901002644624,0.0742369241581073,"# generated using pymatgen data_LiGa2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09820396 _cell_length_b 3.09820396 _cell_length_c 5.63268042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGa2Ru _chemical_formula_sum 'Li1 Ga2 Ru1' _cell_volume 54.06735479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000006 1 Ga Ga1 1 0.00000000 0.00000000 0.75508108 1 Ga Ga2 1 0.00000000 0.00000000 0.24491903 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Ti3GaMo2,agm003435786,0.791494310092205,236.4690051207523,200.50877922746568,9.607901613309906,"# generated using pymatgen data_Ti3GaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20071988 _cell_length_b 3.20071988 _cell_length_c 9.03536335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3GaMo2 _chemical_formula_sum 'Ti3 Ga1 Mo2' _cell_volume 92.56375333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67386139 1 Ti Ti2 1 0.00000000 0.00000000 0.32613854 1 Ga Ga3 1 0.50000000 0.50000000 0.49999996 1 Mo Mo4 1 0.50000000 0.50000000 0.82704391 1 Mo Mo5 1 0.50000000 0.50000000 0.17295601 1 " Cu2ZnGa,agm001203248,0.2673744936284643,203.3428664069588,183.42708504736376,0.024645134807965,"# generated using pymatgen data_ZnGaCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74690643 _cell_length_b 3.74690643 _cell_length_c 3.63711083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaCu2 _chemical_formula_sum 'Zn1 Ga1 Cu2' _cell_volume 51.06251841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ga Ga1 1 0.00000000 0.00000000 0.50000010 1 Cu Cu2 1 0.00000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.00000000 0.00000000 1 " AlTiRu2,agm001115171,0.3452004394091773,297.3499641774814,271.2182419716016,0.440917065333247,"# generated using pymatgen data_TiAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01905175 _cell_length_b 3.01905175 _cell_length_c 6.00028687 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlRu2 _chemical_formula_sum 'Ti1 Al1 Ru2' _cell_volume 54.69065569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Al Al1 1 0.50000000 0.50000000 0.50000005 1 Ru Ru2 1 0.00000000 0.00000000 0.74730794 1 Ru Ru3 1 0.00000000 0.00000000 0.25269221 1 " HNb2RhV,subst1897214,0.7536818005307461,281.95692746049485,178.8325996472727,7.743775363122557,"# generated using pymatgen data_Nb2VHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27971125 _cell_length_b 4.27971125 _cell_length_c 3.52531972 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VHRh _chemical_formula_sum 'Nb2 V1 H1 Rh1' _cell_volume 64.56950338 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 V V4 1 0.50000000 0.50000000 0.50000000 1 " LiRuWOs,agm001311548,0.4489427817123867,231.71489870612615,192.5230031964209,1.4976599391706318,"# generated using pymatgen data_LiOsRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24222429 _cell_length_b 4.24222429 _cell_length_c 4.24222429 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiOsRuW _chemical_formula_sum 'Li1 Os1 Ru1 W1' _cell_volume 53.98410208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Si2CoY,agm003189769,0.2896018468586387,318.9738005821862,259.02888532810584,0.0880910717201449,"# generated using pymatgen data_YCoSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41165318 _cell_length_b 5.41165376 _cell_length_c 5.41165318 _cell_angle_alpha 41.64019694 _cell_angle_beta 41.64022468 _cell_angle_gamma 41.64019694 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCoSi2 _chemical_formula_sum 'Y1 Co1 Si2' _cell_volume 63.24790892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000055 0.49999933 0.50000055 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 0.29221847 0.29221775 0.29221847 1 Si Si3 1 0.70778268 0.70778095 0.70778268 1 " MgNiZnZr,agm001356043,0.3005620613842988,189.18750105537123,154.39953159690896,0.0767395475268859,"# generated using pymatgen data_MgZrZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46966092 _cell_length_b 4.46966092 _cell_length_c 4.46966092 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrZnNi _chemical_formula_sum 'Mg1 Zr1 Zn1 Ni1' _cell_volume 63.14060446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Zr Zr1 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn2 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 " Tc3Os,agm003188110,0.6592800864189841,256.15689200099445,238.7727673317301,7.350599241746613,"# generated using pymatgen data_Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73349239 _cell_length_b 4.32594031 _cell_length_c 4.72356232 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Os _chemical_formula_sum 'Tc3 Os1' _cell_volume 55.85576971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 0.33391500 1 Tc Tc1 1 0.50000000 0.00000000 0.49986841 1 Tc Tc2 1 0.50000000 0.49999994 0.83341935 1 Os Os3 1 0.00000000 0.00000000 0.99926645 1 " ZnRh2Sn,agm001232955,0.2340934284854326,166.8501862063127,134.7886252330218,0.0024670199940071,"# generated using pymatgen data_ZnSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24077588 _cell_length_b 4.24077588 _cell_length_c 3.30418356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSnRh2 _chemical_formula_sum 'Zn1 Sn1 Rh2' _cell_volume 59.42303201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Sn Sn1 1 0.00000000 0.00000000 0.50000013 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 " TcRu,agm002026432,0.5345686551662927,282.4915765193026,271.28314698584927,4.334190531253936,"# generated using pymatgen data_TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70949896 _cell_length_b 2.70949802 _cell_length_c 4.29617072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRu _chemical_formula_sum 'Tc1 Ru1' _cell_volume 27.31429139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000000 1 " Zr3In,agm003186081,0.5091815425666743,187.7140915742345,169.0756643063142,2.2544522129804663,"# generated using pymatgen data_Zr3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55420328 _cell_length_b 5.55420328 _cell_length_c 5.55420328 _cell_angle_alpha 66.89133924 _cell_angle_beta 45.87404188 _cell_angle_gamma 45.87404188 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3In _chemical_formula_sum 'Zr3 In1' _cell_volume 86.85754045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 -0.24999995 1 Zr Zr1 1 -0.50000000 0.75000005 0.25000005 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.50000005 0.50000005 1 " TcRuSnHf,agm001309052,0.284288695127132,214.97160050457103,196.36328986877763,0.0545956652749514,"# generated using pymatgen data_HfTcSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53462576 _cell_length_b 4.53462576 _cell_length_c 4.53462576 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTcSnRu _chemical_formula_sum 'Hf1 Tc1 Sn1 Ru1' _cell_volume 65.93398954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Ru2WOs,agm003183842,0.5574882343802814,231.00677435995627,216.9160393256158,4.017461236581835,"# generated using pymatgen data_OsRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83355179 _cell_length_b 3.83355179 _cell_length_c 3.82857200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRu2W _chemical_formula_sum 'Os1 Ru2 W1' _cell_volume 56.26515099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " AlCu2Zn,agm002134662,0.2081914526249201,259.662452669036,196.716401349404,0.0003091187979878,"# generated using pymatgen data_AlZnCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11020778 _cell_length_b 4.11020778 _cell_length_c 4.11020778 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnCu2 _chemical_formula_sum 'Al1 Zn1 Cu2' _cell_volume 49.09941683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.50000000 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.25000000 0.25000000 0.25000000 1 Cu Cu3 1 0.75000000 0.75000000 0.75000000 1 " Si4MoRe,agm003199942,1.0780255226578437,196.34121014729504,133.16260965557015,11.236176692393752,"# generated using pymatgen data_ReSi4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17429594 _cell_length_b 3.17429594 _cell_length_c 7.80760940 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSi4Mo _chemical_formula_sum 'Re1 Si4 Mo1' _cell_volume 78.67068045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.50000000 0.50000000 0.16591340 1 Si Si2 1 0.00000000 0.00000000 0.66804741 1 Si Si3 1 0.00000000 0.00000000 0.33195255 1 Si Si4 1 0.50000000 0.50000000 0.83408660 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " TiNbTa,agm001004440,1.9115132118845832,159.6451397010475,122.8477942400802,20.38911919788479,"# generated using pymatgen data_TaTiNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36458912 _cell_length_b 5.36458912 _cell_length_c 4.65418333 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 50.52748312 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNb _chemical_formula_sum 'Ta2 Ti2 Nb2' _cell_volume 103.39370810 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25739344 -0.74260656 0.24999990 1 Ta Ta1 1 0.74260656 -0.25739344 0.74999980 1 Ti Ti2 1 0.57966438 -0.42033562 0.24999990 1 Ti Ti3 1 0.42033562 -0.57966438 0.74999980 1 Nb Nb4 1 0.91216672 -0.08783328 0.24999990 1 Nb Nb5 1 0.08783328 -0.91216672 0.74999980 1 " NZr2In,agm003635185,0.3804158919257513,365.0330192986399,264.8083864144081,0.8372671174131188,"# generated using pymatgen data_Zr2InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67368640 _cell_length_b 7.67368758 _cell_length_c 7.67368640 _cell_angle_alpha 24.48749788 _cell_angle_beta 24.48748693 _cell_angle_gamma 24.48749788 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InN _chemical_formula_sum 'Zr2 In1 N1' _cell_volume 68.25545855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27764618 0.27764505 0.27764618 1 Zr Zr1 1 0.72235487 0.72235192 0.72235487 1 In In2 1 0.50000054 0.49999850 0.50000054 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " Re2Tc6Zr4,subst94967,1.2163704486453049,191.2221965104768,164.41710598030764,16.254698625434912,"# generated using pymatgen data_Zr2ReTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22254250 _cell_length_b 5.22254250 _cell_length_c 8.52905466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ReTc3 _chemical_formula_sum 'Zr4 Re2 Tc6' _cell_volume 201.46309224 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43924458 1 Zr Zr1 1 0.66666600 0.33333300 0.56075542 1 Zr Zr2 1 0.66666700 0.33333300 0.93924458 1 Zr Zr3 1 0.33333400 0.66666700 0.06075542 1 Re Re4 1 1.00000000 0.99999900 0.00000000 1 Re Re5 1 0.99999900 0.99999800 0.50000000 1 Tc Tc6 1 0.17186620 0.34373241 0.75000000 1 Tc Tc7 1 0.17186620 0.82813480 0.75000000 1 Tc Tc8 1 0.34373141 0.17186620 0.25000000 1 Tc Tc9 1 0.82813380 0.65626759 0.25000000 1 Tc Tc10 1 0.65626959 0.82813580 0.75000000 1 Tc Tc11 1 0.82813380 0.17186520 0.25000000 1 " LiNi4Hf,agm001178748,0.2172402927180554,257.1515321031783,212.20393786279064,0.0008957322168681,"# generated using pymatgen data_LiHfNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71176334 _cell_length_b 4.71176334 _cell_length_c 4.71176334 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfNi4 _chemical_formula_sum 'Li1 Hf1 Ni4' _cell_volume 73.96655808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.87689630 1.62563210 -0.37436790 1 Ni Ni3 1 -0.37436790 1.12310370 -0.37436790 1 Ni Ni4 1 -0.37436790 1.62563210 -0.87689630 1 Ni Ni5 1 -0.37436790 1.62563210 -0.37436790 1 " Be2CoPd,agm001148032,0.1909839048578537,433.28834449151367,329.65082055477086,4.4076561792704e-05,"# generated using pymatgen data_Be2CoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68659459 _cell_length_b 2.68659459 _cell_length_c 5.35206179 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoPd _chemical_formula_sum 'Be2 Co1 Pd1' _cell_volume 38.63006060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78257639 1 Be Be1 1 0.00000000 0.00000000 0.21742376 1 Co Co2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000010 1 " Sc3Zn2In,agm003438093,0.2437410245629919,229.45120161397463,183.19194558565908,0.0066023636361123,"# generated using pymatgen data_Sc3Zn2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29655017 _cell_length_b 3.29655017 _cell_length_c 10.59838241 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Zn2In _chemical_formula_sum 'Sc3 Zn2 In1' _cell_volume 115.17519705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68907434 1 Sc Sc2 1 0.00000000 0.00000000 0.31092559 1 Zn Zn3 1 0.50000000 0.50000000 0.84964743 1 Zn Zn4 1 0.50000000 0.50000000 0.15035254 1 In In5 1 0.50000000 0.50000000 0.49999997 1 " Zr2TcPt,agm003187127,0.6120240377003527,165.87198741743543,118.40758271397068,2.9698953265268773,"# generated using pymatgen data_Zr2TcPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32216234 _cell_length_b 3.32216234 _cell_length_c 6.37630592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcPt _chemical_formula_sum 'Zr2 Tc1 Pt1' _cell_volume 70.37377488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74341331 1 Zr Zr1 1 0.00000000 0.00000000 0.25658680 1 Tc Tc2 1 0.50000000 0.50000000 0.50000005 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " Tc2TaW,agm002189916,0.6419237157148816,230.369699492536,211.595572787146,6.057571455720739,"# generated using pymatgen data_TaTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42007732 _cell_length_b 4.42007732 _cell_length_c 4.42007732 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2W _chemical_formula_sum 'Ta1 Tc2 W1' _cell_volume 61.06250284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 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 " P3Ni4Rb,agm002178060,0.3142531273422671,280.5338049571987,197.9415229741286,0.1495052405839199,"# generated using pymatgen data_RbNi4P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64045608 _cell_length_b 3.64045608 _cell_length_c 9.61439355 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNi4P3 _chemical_formula_sum 'Rb1 Ni4 P3' _cell_volume 127.41879335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.50000011 1 Ni Ni1 1 0.00000000 0.50000000 0.13766593 1 Ni Ni2 1 0.00000000 0.50000000 0.86233426 1 Ni Ni3 1 0.50000000 0.00000000 0.86233426 1 Ni Ni4 1 0.50000000 0.00000000 0.13766593 1 P P5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.50000000 0.50000000 0.26944100 1 P P7 1 0.50000000 0.50000000 0.73055919 1 " Al2RuRh,agm002632090,0.1247972404063426,336.791262430601,285.38442838922674,3.961384850273205e-28,"# generated using pymatgen data_Al2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20120840 _cell_length_b 4.20120840 _cell_length_c 4.20120840 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2RuRh _chemical_formula_sum 'Al2 Ru1 Rh1' _cell_volume 52.43335871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " NV2Ru,agm001934385,0.6256102719054228,366.3628387725878,276.5241718293778,7.393166714421495,"# generated using pymatgen data_V2RuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61500215 _cell_length_b 6.61500177 _cell_length_c 6.61500215 _cell_angle_alpha 24.53658901 _cell_angle_beta 24.53661246 _cell_angle_gamma 24.53658901 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RuN _chemical_formula_sum 'V2 Ru1 N1' _cell_volume 43.89082090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72404955 0.72404955 0.72404955 1 V V1 1 0.27594997 0.27594997 0.27594997 1 Ru Ru2 1 0.49999976 0.49999976 0.49999976 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " HNTi6Sn2,agm004922310,0.6535996625866285,258.6507512490599,180.41336653992076,5.463505375397193,"# generated using pymatgen data_Ti6Sn2HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84287421 _cell_length_b 5.84287421 _cell_length_c 5.84287421 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6Sn2HN _chemical_formula_sum 'Ti6 Sn2 H1 N1' _cell_volume 141.04724606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74723970 0.74723970 0.25276030 1 Ti Ti1 1 0.25276030 0.74723970 0.74723970 1 Ti Ti2 1 0.74723970 0.25276030 0.74723970 1 Ti Ti3 1 0.25276030 0.74723970 0.25276030 1 Ti Ti4 1 0.74723970 0.25276030 0.25276030 1 Ti Ti5 1 0.25276030 0.25276030 0.74723970 1 Sn Sn6 1 0.25000000 0.25000000 0.25000000 1 Sn Sn7 1 0.75000000 0.75000000 0.75000000 1 H H8 1 0.50000000 0.50000000 0.50000000 1 N N9 1 0.00000000 0.00000000 0.00000000 1 " Rh2Os,agm003161431,0.4029922962186643,249.9905197642701,237.00190774083472,1.0528764525008871,"# generated using pymatgen data_OsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00778924 _cell_length_b 6.00778924 _cell_length_c 6.00778924 _cell_angle_alpha 36.78883648 _cell_angle_beta 25.78613918 _cell_angle_gamma 25.78613918 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRh2 _chemical_formula_sum 'Os1 Rh2' _cell_volume 40.97812915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.66239507 0.66239507 1 Rh Rh2 1 0.00000000 0.33760514 0.33760514 1 " CrNb2Os,agm001202875,0.2546390594766179,289.18824776307576,265.8127478391269,0.0185093642729282,"# generated using pymatgen data_Nb2CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40843192 _cell_length_b 4.40843192 _cell_length_c 3.10974755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CrOs _chemical_formula_sum 'Nb2 Cr1 Os1' _cell_volume 60.43567959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999986 1 Os Os3 1 0.50000000 0.50000000 0.49999986 1 " Zr5Ag,agm003203381,0.763520946591509,172.29657222000944,149.33157289789386,6.608805928523494,"# generated using pymatgen data_Zr5Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15616527 _cell_length_b 3.15616527 _cell_length_c 12.83954229 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Ag _chemical_formula_sum 'Zr5 Ag1' _cell_volume 127.89955000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65546084 1 Zr Zr1 1 0.50000000 0.50000000 0.82647407 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.17352606 1 Zr Zr4 1 0.00000000 0.00000000 0.34453926 1 Ag Ag5 1 0.50000000 0.50000000 0.50000005 1 " ScRh2Au,agm002381247,0.374780406880724,202.1958094058241,184.02180503421215,0.5283728312393301,"# generated using pymatgen data_ScRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99823756 _cell_length_b 3.99823756 _cell_length_c 3.81950834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRh2Au _chemical_formula_sum 'Sc1 Rh2 Au1' _cell_volume 61.05829200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.50000000 0.50000021 1 Rh Rh2 1 0.50000000 0.00000000 0.50000021 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 " Al3Zr,agm003264399,0.1672745892675887,349.72744002610415,316.91522897781925,1.439893325044714e-07,"# generated using pymatgen data_ZrAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.04139848 _cell_length_b 9.04139848 _cell_length_c 9.04139848 _cell_angle_alpha 36.29520087 _cell_angle_beta 25.44622632 _cell_angle_gamma 25.44622632 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl3 _chemical_formula_sum 'Zr2 Al6' _cell_volume 136.26970616 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11842177 0.11842177 1 Zr Zr1 1 0.00000000 0.88157844 0.88157844 1 Al Al2 1 -0.50000000 0.50000000 -0.00000000 1 Al Al3 1 0.50000000 -0.00000000 -0.50000000 1 Al Al4 1 -0.50000000 0.75000005 0.25000005 1 Al Al5 1 0.50000000 0.25000005 -0.24999995 1 Al Al6 1 0.00000000 0.37457956 0.37457956 1 Al Al7 1 0.00000000 0.62542065 0.62542065 1 " Cr4TcRe,agm003204438,1.178405111837617,266.49945287542675,228.90465708822728,21.68218049328338,"# generated using pymatgen data_Cr4ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69437049 _cell_length_b 4.69437049 _cell_length_c 4.69437049 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4ReTc _chemical_formula_sum 'Cr4 Re1 Tc1' _cell_volume 73.15046441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37531190 1.62468810 -0.37531190 1 Cr Cr1 1 -0.37531190 1.62468810 -0.87406430 1 Cr Cr2 1 -0.37531190 1.12593570 -0.37531190 1 Cr Cr3 1 -0.87406430 1.62468810 -0.37531190 1 Re Re4 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " LiRu2W,agm002693697,0.4555729624821307,246.5363661350684,209.61243132638415,1.7457242672260491,"# generated using pymatgen data_LiRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22428213 _cell_length_b 4.22428213 _cell_length_c 4.22428213 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRu2W _chemical_formula_sum 'Li1 Ru2 W1' _cell_volume 53.30203020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " HAlScZr2,agm001611002,0.3241796989859931,365.6409877213928,246.9544460105352,0.2444172413074587,"# generated using pymatgen data_Zr2ScAlH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35687841 _cell_length_b 4.35687841 _cell_length_c 4.35258689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScAlH _chemical_formula_sum 'Zr2 Sc1 Al1 H1' _cell_volume 82.62249971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc2 1 0.00000000 0.00000000 0.49999980 1 Al Al3 1 0.50000000 0.50000000 0.49999980 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " NbRuTa2,agm002713774,0.2787821893396444,244.4911877689679,219.0837935677557,0.0488355165210982,"# generated using pymatgen data_Ta2NbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51353633 _cell_length_b 4.51353633 _cell_length_c 4.51353633 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbRu _chemical_formula_sum 'Ta2 Nb1 Ru1' _cell_volume 65.01833296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " CTi3Ag,agm002428437,0.2341750175131281,378.2127149176781,262.85372580309405,0.004842413899653,"# generated using pymatgen data_Ti3AgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15525184 _cell_length_b 4.15525184 _cell_length_c 4.15525184 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AgC _chemical_formula_sum 'Ti3 Ag1 C1' _cell_volume 71.74506814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " VZnRu2,agm001121298,0.5315965916211243,231.67612301788876,202.5067995612102,3.1777554478838725,"# generated using pymatgen data_VZnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97314828 _cell_length_b 2.97314828 _cell_length_c 5.93629191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnRu2 _chemical_formula_sum 'V1 Zn1 Ru2' _cell_volume 52.47450939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.00000000 0.75732896 1 Ru Ru3 1 0.00000000 0.00000000 0.24267104 1 " TiZn2Tc,agm001246703,0.3436079710707409,260.8585693939605,198.0815245188069,0.311482282611716,"# generated using pymatgen data_TiZn2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65090575 _cell_length_b 3.65090575 _cell_length_c 4.16266781 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn2Tc _chemical_formula_sum 'Ti1 Zn2 Tc1' _cell_volume 55.48466862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999982 1 Zn Zn1 1 0.00000000 0.50000000 0.00000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.49999982 1 " TiVZnMo,agm005210114,0.5366270780511757,259.7227443668164,211.4220483840157,3.437351588936984,"# generated using pymatgen data_TiVZnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13976131 _cell_length_b 3.13976131 _cell_length_c 5.86632689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVZnMo _chemical_formula_sum 'Ti1 V1 Zn1 Mo1' _cell_volume 57.83084346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.86267296 1 V V1 1 0.00000000 0.00000000 0.34730804 1 Zn Zn2 1 0.50000000 0.50000000 0.59936876 1 Mo Mo3 1 0.50000000 0.50000000 0.11860004 1 " Al3YPt,agm003721162,0.4243404693503412,248.72573738012792,170.08767792049105,1.0024526908051552,"# generated using pymatgen data_YAl3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13577841 _cell_length_b 6.13577841 _cell_length_c 6.13577841 _cell_angle_alpha 57.54676720 _cell_angle_beta 39.79803205 _cell_angle_gamma 39.79803205 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl3Pt _chemical_formula_sum 'Y1 Al3 Pt1' _cell_volume 93.82567063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19317021 0.19317021 1 Al Al1 1 0.50000000 0.44893425 -0.05106575 1 Al Al2 1 -0.50000000 0.94893425 0.44893425 1 Al Al3 1 0.00000000 0.60506322 0.60506322 1 Pt Pt4 1 0.00000000 0.82754347 0.82754347 1 " RuRh6Pd,agm003774425,0.3657043536535821,262.9843980239939,253.01913960043512,0.6181772520302998,"# generated using pymatgen data_PdRuRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78866857 _cell_length_b 3.78866857 _cell_length_c 7.58984731 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdRuRh6 _chemical_formula_sum 'Pd1 Ru1 Rh6' _cell_volume 108.94474044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Ru Ru1 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 0.25589562 1 Rh Rh5 1 0.50000000 0.00000000 0.74410423 1 Rh Rh6 1 0.00000000 0.50000000 0.25589562 1 Rh Rh7 1 0.00000000 0.50000000 0.74410423 1 " RhWPt2,agm003192922,0.434631513662043,205.7883809760104,189.25160400474067,1.2561649315750203,"# generated using pymatgen data_Pt2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75446861 _cell_length_b 4.75446861 _cell_length_c 4.75446861 _cell_angle_alpha 70.53758542 _cell_angle_beta 48.19525445 _cell_angle_gamma 48.19525445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt2RhW _chemical_formula_sum 'Pt2 Rh1 W1' _cell_volume 58.51131412 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 -0.50000000 0.74999990 0.24999990 1 Rh Rh2 1 0.00000000 0.49999985 0.49999985 1 W W3 1 0.50000000 0.24999990 -0.25000010 1 " Cu6GeSn,agm003771396,0.2827694494433582,184.3334525716861,151.69189762373935,0.0397582367519345,"# generated using pymatgen data_Cu6SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39786365 _cell_length_b 5.39786176 _cell_length_c 4.08047724 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu6SnGe _chemical_formula_sum 'Cu6 Sn1 Ge1' _cell_volume 102.96395321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.97903347 0.48951693 0.00000000 1 Cu Cu1 1 0.51048336 0.02096672 0.00000000 1 Cu Cu2 1 0.51048347 0.48951693 0.00000000 1 Cu Cu3 1 0.33717097 0.16858555 0.49999987 1 Cu Cu4 1 0.83141468 0.66282936 0.49999987 1 Cu Cu5 1 0.83141457 0.16858555 0.49999987 1 Sn Sn6 1 0.33333351 0.66666701 0.49999987 1 Ge Ge7 1 0.00000000 0.00000000 0.00000000 1 " LiScPt2,agm003185955,0.1312151424406167,274.1754951270524,173.64927742853905,1.0572404065743608e-20,"# generated using pymatgen data_LiScPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08715150 _cell_length_b 4.08715150 _cell_length_c 3.58520025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScPt2 _chemical_formula_sum 'Li1 Sc1 Pt2' _cell_volume 59.89007956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000023 1 Sc Sc1 1 0.50000000 0.50000000 0.50000023 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " LiAlTcOs,agm001381662,0.3532173945303557,268.86372512871844,231.49044084328352,0.4452426243481875,"# generated using pymatgen data_LiAlTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20860940 _cell_length_b 4.20860940 _cell_length_c 4.20860940 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlTcOs _chemical_formula_sum 'Li1 Al1 Tc1 Os1' _cell_volume 52.71095267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " V2ReOs,agm002747584,0.5659134496791994,291.2338483997043,262.5969490076646,5.120842312088667,"# generated using pymatgen data_V2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23731424 _cell_length_b 4.23731424 _cell_length_c 4.23731424 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReOs _chemical_formula_sum 'V2 Re1 Os1' _cell_volume 53.79687144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75000000 0.75000000 0.75000000 1 V V1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " H2MoRh2,agm002925865,0.3963812633356678,574.2310332059641,306.36245824535104,1.2423144638682997,"# generated using pymatgen data_Mo(HRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53150748 _cell_length_b 6.53150748 _cell_length_c 6.53150748 _cell_angle_alpha 34.96959241 _cell_angle_beta 24.53218685 _cell_angle_gamma 24.53218685 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo(HRh)2 _chemical_formula_sum 'Mo1 H2 Rh2' _cell_volume 47.98200212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 -0.50000000 0.75000002 0.25000002 1 H H2 1 0.50000000 0.25000002 -0.24999998 1 Rh Rh3 1 0.00000000 0.65028946 0.65028946 1 Rh Rh4 1 0.00000000 0.34971066 0.34971066 1 " V2Ta,agm003202045,0.574684633754533,272.5352317754202,225.7205084665366,4.639522846704005,"# generated using pymatgen data_TaV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98482956 _cell_length_b 4.98482956 _cell_length_c 4.98482956 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV2 _chemical_formula_sum 'Ta2 V4' _cell_volume 87.58625222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.00000000 1.00000000 1 V V2 1 0.37500000 0.37500000 0.37500000 1 V V3 1 0.87500000 0.37500000 0.37500000 1 V V4 1 0.37500000 0.37500000 0.87500000 1 V V5 1 0.37500000 0.87500000 0.37500000 1 " Si2Ca,agm003160499,0.1559733537722434,354.214119611258,300.0070689776047,1.328900539928649e-09,"# generated using pymatgen data_CaSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66061573 _cell_length_b 5.66061547 _cell_length_c 5.66061573 _cell_angle_alpha 39.33336468 _cell_angle_beta 39.33337613 _cell_angle_gamma 39.33336468 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2 _chemical_formula_sum 'Ca1 Si2' _cell_volume 65.57283807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19760249 0.19760249 0.19760249 1 Si Si2 1 0.80239714 0.80239714 0.80239714 1 " V2GaRu3,agm003436196,0.7288651619063959,246.1786263318168,220.53903446868927,8.760136708853588,"# generated using pymatgen data_V2GaRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97707530 _cell_length_b 2.97707530 _cell_length_c 8.91846616 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GaRu3 _chemical_formula_sum 'V2 Ga1 Ru3' _cell_volume 79.04416361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83236594 1 V V1 1 0.50000000 0.50000000 0.16763419 1 Ga Ga2 1 0.50000000 0.50000000 0.50000007 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.67210418 1 Ru Ru5 1 0.00000000 0.00000000 0.32789595 1 " Ir2NbZr,subst1341999,0.8918091968503816,160.91257868977567,67.78480182088578,4.163030610266169,"# generated using pymatgen data_ZrNbIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94631633 _cell_length_b 2.94631633 _cell_length_c 7.56496147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbIr2 _chemical_formula_sum 'Zr1 Nb1 Ir2' _cell_volume 65.66976558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ir Ir1 1 0.00000000 0.00000000 0.76273652 1 Ir Ir2 1 0.00000000 0.00000000 0.23726348 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 " BeVNi2,agm001135226,0.2475371432524362,337.1515591424843,299.26694382438257,0.0137219228841637,"# generated using pymatgen data_BeVNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51270113 _cell_length_b 2.51270113 _cell_length_c 6.35278187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeVNi2 _chemical_formula_sum 'Be1 V1 Ni2' _cell_volume 40.10934920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.49999992 1 Ni Ni2 1 0.00000000 0.00000000 0.78597463 1 Ni Ni3 1 0.00000000 0.00000000 0.21402521 1 " VMo2Ta,agm001230257,0.3333558724056818,274.7236141255135,238.44557265201803,0.2962700779169276,"# generated using pymatgen data_TaVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41251505 _cell_length_b 4.41251505 _cell_length_c 3.13654807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVMo2 _chemical_formula_sum 'Ta1 V1 Mo2' _cell_volume 61.06949753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000028 1 V V1 1 0.50000000 0.50000000 0.50000028 1 Mo Mo2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.00000000 0.00000000 1 " LiCu6Ga,agm003770378,0.167234462771961,264.8945988218481,220.7445508204165,9.89776323107779e-08,"# generated using pymatgen data_LiGaCu6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12846906 _cell_length_b 5.12846726 _cell_length_c 4.09581078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaCu6 _chemical_formula_sum 'Li1 Ga1 Cu6' _cell_volume 93.29229846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000000 1 Cu Cu2 1 0.99689802 0.49844924 0.00000000 1 Cu Cu3 1 0.50155105 0.00310210 0.00000000 1 Cu Cu4 1 0.50155122 0.49844924 0.00000000 1 Cu Cu5 1 0.33512019 0.16756017 0.50000000 1 Cu Cu6 1 0.83244006 0.66488011 0.50000000 1 Cu Cu7 1 0.83243999 0.16756017 0.50000000 1 " NTiV2Au,agm001621272,0.3654619427477051,334.4859004024788,237.68997600833845,0.5796227364044367,"# generated using pymatgen data_TiV2AuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90134891 _cell_length_b 3.90134891 _cell_length_c 4.13051415 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2AuN _chemical_formula_sum 'Ti1 V2 Au1 N1' _cell_volume 62.86858706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 1 V V1 1 0.00000000 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000019 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " NV2Pd,agm001964533,0.4861787161886725,401.0021024857571,272.3572891319069,3.025084215497979,"# generated using pymatgen data_V2PdN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65368181 _cell_length_b 6.65368139 _cell_length_c 6.65368181 _cell_angle_alpha 24.78304642 _cell_angle_beta 24.78307177 _cell_angle_gamma 24.78304642 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2PdN _chemical_formula_sum 'V2 Pd1 N1' _cell_volume 45.52393441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72100768 0.72100768 0.72100768 1 V V1 1 0.27899263 0.27899263 0.27899263 1 Pd Pd2 1 0.50000017 0.50000017 0.50000017 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " Ir5Nb3,subst1396638,0.608350315052604,203.3747853406041,183.9888270298888,4.510045149056364,"# generated using pymatgen data_Nb3Ir5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93702536 _cell_length_b 5.55415938 _cell_length_c 5.55415938 _cell_angle_alpha 91.10535116 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ir5 _chemical_formula_sum 'Nb3 Ir5' _cell_volume 121.42946037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.50000000 0.76364043 0.23635957 1 Nb Nb2 1 0.50000000 0.23635957 0.76364043 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 Ir Ir4 1 0.00000000 0.00000000 0.50000000 1 Ir Ir5 1 0.00000000 0.50000000 0.00000000 1 Ir Ir6 1 0.50000000 0.25183775 0.25183775 1 Ir Ir7 1 0.50000000 0.74816225 0.74816225 1 " NSc2Sn,agm002224599,0.2167378995861985,386.33510204627584,282.3038887120071,0.0011331336108664,"# generated using pymatgen data_Sc2SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26104238 _cell_length_b 3.26104124 _cell_length_c 14.34948976 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnN _chemical_formula_sum 'Sc4 Sn2 N2' _cell_volume 132.15383557 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58183919 1 Sc Sc1 1 0.66666672 0.33333345 0.41816081 1 Sc Sc2 1 0.66666672 0.33333345 0.08183919 1 Sc Sc3 1 0.33333351 0.66666701 0.91816083 1 Sn Sn4 1 0.33333351 0.66666701 0.25000001 1 Sn Sn5 1 0.66666672 0.33333345 0.75000001 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.50000000 1 " Zn3GaY,agm003721193,0.3455867148335224,186.92131959730932,152.7328015211974,0.2506074761566164,"# generated using pymatgen data_YZn3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97542819 _cell_length_b 5.97542819 _cell_length_c 5.97542819 _cell_angle_alpha 57.53955886 _cell_angle_beta 39.79328058 _cell_angle_gamma 39.79328058 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZn3Ga _chemical_formula_sum 'Y1 Zn3 Ga1' _cell_volume 86.64335654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.39800863 0.39800863 1 Zn Zn1 1 0.50000000 0.14824616 -0.35175384 1 Zn Zn2 1 -0.50000000 0.64824620 0.14824620 1 Zn Zn3 1 0.00000000 0.01448754 0.01448754 1 Ga Ga4 1 0.00000000 0.78767164 0.78767164 1 " CTi3Tl,agm002437269,0.2778390854266411,318.2017605786088,225.2581363259272,0.0483250143647706,"# generated using pymatgen data_Ti3TlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20910780 _cell_length_b 4.20910780 _cell_length_c 4.20910780 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3TlC _chemical_formula_sum 'Ti3 Tl1 C1' _cell_volume 74.57103046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " MgCuPd2,agm002343211,0.1213906475852992,205.56670897863395,154.5735916453828,3.794312025885427e-35,"# generated using pymatgen data_MgCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04920367 _cell_length_b 4.04920367 _cell_length_c 3.42197392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuPd2 _chemical_formula_sum 'Mg1 Cu1 Pd2' _cell_volume 56.10685687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.50000000 0.49999988 1 Pd Pd3 1 0.50000000 0.00000000 0.49999988 1 " MoHfWRe,agm001391170,0.2582620179362233,239.20116981170247,216.8989634869909,0.0184149890239634,"# generated using pymatgen data_HfReMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50142322 _cell_length_b 4.50142322 _cell_length_c 4.50142322 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfReMoW _chemical_formula_sum 'Hf1 Re1 Mo1 W1' _cell_volume 64.49626173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " OsPt,agm003190817,0.4898668300024354,202.1735362301857,188.6727156709132,2.153370443607205,"# generated using pymatgen data_OsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71778641 _cell_length_b 2.71778641 _cell_length_c 7.81436972 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPt _chemical_formula_sum 'Os2 Pt2' _cell_volume 57.71977105 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.88550498 1 Os Os1 1 0.00000000 0.50000000 0.11449499 1 Pt Pt2 1 0.50000000 0.00000000 0.36594254 1 Pt Pt3 1 0.00000000 0.50000000 0.63405739 1 " Ti6GaPd,agm003762352,0.6013089209961964,252.26455637658248,224.75094486326773,5.320515630337873,"# generated using pymatgen data_Ti6GaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99771730 _cell_length_b 4.99771730 _cell_length_c 4.99771730 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6GaPd _chemical_formula_sum 'Ti6 Ga1 Pd1' _cell_volume 124.82887601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24779840 1 Ti Ti1 1 0.75220160 0.00000000 0.50000000 1 Ti Ti2 1 0.50000000 0.24779840 0.00000000 1 Ti Ti3 1 0.24779840 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.75220160 1 Ti Ti5 1 0.50000000 0.75220160 0.00000000 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 " Be2NbRh3,agm003439291,0.6168524006810946,238.97887416514345,177.4180890506045,4.552725953001678,"# generated using pymatgen data_Be2NbRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81227894 _cell_length_b 2.81227894 _cell_length_c 9.19637429 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NbRh3 _chemical_formula_sum 'Be2 Nb1 Rh3' _cell_volume 72.73332244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85360965 1 Be Be1 1 0.50000000 0.50000000 0.14639038 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.70412984 1 Rh Rh5 1 0.00000000 0.00000000 0.29587019 1 " Ta2ReOs,agm002189736,0.7052256550671294,187.58409032358415,174.97918890297373,6.40764962367002,"# generated using pymatgen data_Ta2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46939413 _cell_length_b 4.46939413 _cell_length_c 4.46939413 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReOs _chemical_formula_sum 'Ta2 Re1 Os1' _cell_volume 63.12929856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " RhTaPt2,agm003184141,0.3152698360134669,196.1861799134803,181.4536925854286,0.1408446278680387,"# generated using pymatgen data_TaPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84719346 _cell_length_b 4.84719346 _cell_length_c 4.84719346 _cell_angle_alpha 68.72090753 _cell_angle_beta 47.04250519 _cell_angle_gamma 47.04250519 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPt2Rh _chemical_formula_sum 'Ta1 Pt2 Rh1' _cell_volume 59.89489395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Pt Pt1 1 0.50000000 0.25000000 -0.25000000 1 Pt Pt2 1 -0.50000000 0.75000000 0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Cu2SrRh3,agm002268230,0.5728806824310919,168.1541698102373,142.55597645710378,2.8987800445882472,"# generated using pymatgen data_SrCu2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29091429 _cell_length_b 5.29091244 _cell_length_c 4.02550219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu2Rh3 _chemical_formula_sum 'Sr1 Cu2 Rh3' _cell_volume 97.59148995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.66666672 0.33333345 0.00000000 1 Cu Cu2 1 0.33333351 0.66666701 0.00000000 1 Rh Rh3 1 0.50000012 0.50000023 0.50000000 1 Rh Rh4 1 0.00000012 0.50000023 0.50000000 1 Rh Rh5 1 0.50000000 0.00000000 0.50000000 1 " Zn2GaNb,agm001231809,0.1373450633341546,263.12468197326604,239.4824430644913,3.0400370390396463e-16,"# generated using pymatgen data_NbZn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85402936 _cell_length_b 3.85402936 _cell_length_c 3.95826544 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn2Ga _chemical_formula_sum 'Nb1 Zn2 Ga1' _cell_volume 58.79426311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Zn Zn1 1 0.00000000 0.50000000 0.00000000 1 Zn Zn2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.50000000 1 " TcRu,agm003187382,0.6280395188423454,268.03501540018084,255.31499446328468,6.861055406790291,"# generated using pymatgen data_TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70516341 _cell_length_b 2.70516247 _cell_length_c 8.62866515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRu _chemical_formula_sum 'Tc2 Ru2' _cell_volume 54.68409833 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12820097 1 Tc Tc1 1 0.66666672 0.33333345 0.87179909 1 Ru Ru2 1 0.33333351 0.66666701 0.62408335 1 Ru Ru3 1 0.66666672 0.33333345 0.37591672 1 " AlCu2Y,agm002250840,0.3037342981680641,217.5137773211931,172.78920421046547,0.0951119111775915,"# generated using pymatgen data_YAlCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83428313 _cell_length_b 4.83428338 _cell_length_c 4.83428313 _cell_angle_alpha 52.90059433 _cell_angle_beta 52.90058484 _cell_angle_gamma 52.90059433 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlCu2 _chemical_formula_sum 'Y1 Al1 Cu2' _cell_volume 66.59019311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000023 0.50000023 0.50000023 1 Cu Cu2 1 0.78268895 0.78268895 0.78268895 1 Cu Cu3 1 0.21731151 0.21731151 0.21731151 1 " La3Si,subst155595,1.0334791310073863,119.02346138014668,99.62721138149097,7.795274965606125,"# generated using pymatgen data_La3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78192762 _cell_length_b 4.78192762 _cell_length_c 4.78192762 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Si _chemical_formula_sum 'La3 Si1' _cell_volume 109.34753416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.50000000 0.50000000 1 La La1 1 0.50000000 0.00000000 0.50000000 1 La La2 1 0.50000000 0.50000000 0.00000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 " BeTiGa,agm001259558,0.3516786660556534,328.99019422500095,247.3395765327398,0.4614871308676435,"# generated using pymatgen data_TiBeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91478261 _cell_length_b 3.91478124 _cell_length_c 2.94099218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeGa _chemical_formula_sum 'Ti1 Be1 Ga1' _cell_volume 39.03368911 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.66666672 0.33333345 0.00000000 1 " TiVRe2,agm001116729,0.2467793102023855,309.9463987550282,270.4843686493131,0.0118324658214942,"# generated using pymatgen data_TiVRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03926156 _cell_length_b 3.03926156 _cell_length_c 6.11102195 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVRe2 _chemical_formula_sum 'Ti1 V1 Re2' _cell_volume 56.44818706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 V V1 1 0.50000000 0.50000000 0.00000000 1 Re Re2 1 0.00000000 0.00000000 0.75763973 1 Re Re3 1 0.00000000 0.00000000 0.24236007 1 " V2Nb,agm002191765,0.6397842639684506,258.1163870232005,206.85246146517653,5.889144343837753,"# generated using pymatgen data_NbV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00103738 _cell_length_b 5.00103738 _cell_length_c 5.00103738 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV2 _chemical_formula_sum 'Nb2 V4' _cell_volume 88.44337423 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.25000000 0.25000000 0.25000000 1 V V2 1 0.37500000 0.87500000 0.87500000 1 V V3 1 0.87500000 0.87500000 0.37500000 1 V V4 1 0.87500000 0.87500000 0.87500000 1 V V5 1 0.87500000 0.37500000 0.87500000 1 " MgAl3Ba,agm002220164,0.2672173882299044,268.3053944145982,214.71729522675145,0.0286510267291525,"# generated using pymatgen data_BaMgAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65424539 _cell_length_b 6.65424539 _cell_length_c 6.65424539 _cell_angle_alpha 58.34599304 _cell_angle_beta 40.32427279 _cell_angle_gamma 40.32427279 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgAl3 _chemical_formula_sum 'Ba1 Mg1 Al3' _cell_volume 122.25684318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.25000004 -0.24999996 1 Mg Mg1 1 0.00000000 0.50000012 0.50000012 1 Al Al2 1 -0.50000000 0.63631148 0.13631148 1 Al Al3 1 -0.50000000 0.86368864 0.36368864 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 " Re6Si2Ti4,subst97436,0.6233561520967265,246.51192574105613,218.10538622149213,5.749644061574688,"# generated using pymatgen data_Ti2Re3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12170811 _cell_length_b 5.12170811 _cell_length_c 8.07556119 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Re3Si _chemical_formula_sum 'Ti4 Re6 Si2' _cell_volume 183.45645296 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.33333300 0.66666700 0.43591577 1 Ti Ti1 1 0.66666700 0.33333300 0.56408423 1 Ti Ti2 1 0.66666700 0.33333300 0.93591577 1 Ti Ti3 1 0.33333300 0.66666700 0.06408423 1 Re Re4 1 0.82894747 0.17105253 0.25000000 1 Re Re5 1 0.82894747 0.65789494 0.25000000 1 Re Re6 1 0.34210506 0.17105253 0.25000000 1 Re Re7 1 0.17105253 0.82894747 0.75000000 1 Re Re8 1 0.17105253 0.34210506 0.75000000 1 Re Re9 1 0.65789494 0.82894747 0.75000000 1 Si Si10 1 0.00000000 0.00000000 0.50000000 1 Si Si11 1 0.00000000 0.00000000 0.00000000 1 " Be2CuAu,agm002138381,0.4276396616612524,368.5616965015962,223.0628418402545,1.368865444602061,"# generated using pymatgen data_Be2CuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96941814 _cell_length_b 3.96941814 _cell_length_c 3.96941814 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CuAu _chemical_formula_sum 'Be2 Cu1 Au1' _cell_volume 44.22476672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Be Be1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 -0.50000000 1.50000000 -0.50000000 1 " S3KNi4,agm002182383,0.4542620037815131,252.33756576564437,205.64635392777907,1.6909131030111382,"# generated using pymatgen data_KNi4S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72129161 _cell_length_b 3.72129161 _cell_length_c 8.78017171 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNi4S3 _chemical_formula_sum 'K1 Ni4 S3' _cell_volume 121.58791637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.50000000 1 Ni Ni1 1 0.50000000 0.00000000 0.85268881 1 Ni Ni2 1 0.00000000 0.50000000 0.14731119 1 Ni Ni3 1 0.50000000 0.00000000 0.14731119 1 Ni Ni4 1 0.00000000 0.50000000 0.85268881 1 S S5 1 0.50000000 0.50000000 0.71832738 1 S S6 1 0.50000000 0.50000000 0.28167262 1 S S7 1 0.00000000 0.00000000 0.00000000 1 " Mn2Nb3Ru,agm003436298,0.6482497855922201,241.9512406320959,204.43417540587788,6.029646166381597,"# generated using pymatgen data_Mn2Nb3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05483842 _cell_length_b 3.05483842 _cell_length_c 9.26391665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Nb3Ru _chemical_formula_sum 'Mn2 Nb3 Ru1' _cell_volume 86.45122023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.83582951 1 Mn Mn1 1 0.50000000 0.50000000 0.16417052 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.00000000 0.00000000 0.67731234 1 Nb Nb4 1 0.00000000 0.00000000 0.32268772 1 Ru Ru5 1 0.50000000 0.50000000 0.50000003 1 " Al2Ti3Nb,agm003202980,0.5333803699184047,253.9389913136671,223.98195851941372,3.557167106028892,"# generated using pymatgen data_Ti3NbAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55162991 _cell_length_b 4.55162832 _cell_length_c 5.41735903 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3NbAl2 _chemical_formula_sum 'Ti3 Nb1 Al2' _cell_volume 97.19679263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72733813 1 Ti Ti1 1 0.66666672 0.33333345 0.27266195 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.00000000 0.00000000 0.50000000 1 Al Al4 1 0.33333351 0.66666701 0.23279998 1 Al Al5 1 0.66666672 0.33333345 0.76720002 1 " GaZrRu2,agm001121231,0.3646961586813488,221.0026081426259,200.74763503417373,0.4817900348913019,"# generated using pymatgen data_ZrGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16234659 _cell_length_b 3.16234659 _cell_length_c 6.06926096 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaRu2 _chemical_formula_sum 'Zr1 Ga1 Ru2' _cell_volume 60.69525567 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ga Ga1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76657759 1 Ru Ru3 1 0.00000000 0.00000000 0.23342247 1 " Nb2TcTa,agm001146446,0.2991267345855266,250.26137196513935,226.64509184955364,0.1073791538476371,"# generated using pymatgen data_TaNb2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19504763 _cell_length_b 3.19504763 _cell_length_c 6.50828007 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Tc _chemical_formula_sum 'Ta1 Nb2 Tc1' _cell_volume 66.43866636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.76004399 1 Nb Nb2 1 0.00000000 0.00000000 0.23995621 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " MgZr2In,agm003180287,0.3953441401538293,194.3789329712677,166.29066087454456,0.6626152814866471,"# generated using pymatgen data_MgZr2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36763288 _cell_length_b 4.36763288 _cell_length_c 4.43563256 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2In _chemical_formula_sum 'Mg1 Zr2 In1' _cell_volume 84.61508919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 " Sc3ZnRu2,agm002184168,0.3366720541117315,225.94333916624345,179.40443200017486,0.2411872554579612,"# generated using pymatgen data_Sc3ZnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21377045 _cell_length_b 3.21377045 _cell_length_c 9.68675405 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3ZnRu2 _chemical_formula_sum 'Sc3 Zn1 Ru2' _cell_volume 100.04790028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68318250 1 Sc Sc2 1 0.00000000 0.00000000 0.31681740 1 Zn Zn3 1 0.50000000 0.50000000 0.49999993 1 Ru Ru4 1 0.50000000 0.50000000 0.83325098 1 Ru Ru5 1 0.50000000 0.50000000 0.16674892 1 " NiGe,agm002227008,0.4596834956315437,197.12432244493112,147.38154579318817,1.280935806812449,"# generated using pymatgen data_NiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60486151 _cell_length_b 3.60486025 _cell_length_c 4.84256547 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiGe _chemical_formula_sum 'Ni2 Ge2' _cell_volume 54.49831811 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 0.33333351 0.66666701 0.24999996 1 Ge Ge3 1 0.66666672 0.33333345 0.74999989 1 " PdWPt2,agm001119156,0.3057462256388128,199.4870093520013,184.6582304840145,0.1081462380764617,"# generated using pymatgen data_PdPt2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76400051 _cell_length_b 2.76400051 _cell_length_c 7.81825737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPt2W _chemical_formula_sum 'Pd1 Pt2 W1' _cell_volume 59.72913169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.50000000 0.50000000 0.00000000 1 Pt Pt1 1 0.00000000 0.00000000 0.74052988 1 Pt Pt2 1 0.00000000 0.00000000 0.25946998 1 W W3 1 0.50000000 0.50000000 0.49999993 1 " ZnZr6Sn,agm003765446,0.6148954795901495,181.2537449731266,162.9309119675758,4.124289534324243,"# generated using pymatgen data_Zr6ZnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50232852 _cell_length_b 5.50232852 _cell_length_c 5.50232852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6ZnSn _chemical_formula_sum 'Zr6 Zn1 Sn1' _cell_volume 166.58640264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24543070 1 Zr Zr1 1 0.00000000 0.75456930 0.50000000 1 Zr Zr2 1 0.75456930 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.24543070 0.50000000 1 Zr Zr4 1 0.50000000 0.00000000 0.75456930 1 Zr Zr5 1 0.24543070 0.50000000 0.00000000 1 Zn Zn6 1 0.00000000 0.00000000 0.00000000 1 Sn Sn7 1 0.50000000 0.50000000 0.50000000 1 " H2MnMo,agm001980784,0.7672828776882625,439.8378729561731,275.7824435183975,12.435863807039924,"# generated using pymatgen data_MnMoH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74129838 _cell_length_b 4.74129869 _cell_length_c 4.74129838 _cell_angle_alpha 33.80850135 _cell_angle_beta 33.80848224 _cell_angle_gamma 33.80850135 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnMoH2 _chemical_formula_sum 'Mn1 Mo1 H2' _cell_volume 29.40481453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 0.49999996 0.49999996 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.23412817 0.23412817 0.23412817 1 H H3 1 0.76587175 0.76587175 0.76587175 1 " Co2Tc6Y4,subst94803,0.6089892096079503,196.13142956877607,153.8804130092981,3.796856735313852,"# generated using pymatgen data_Y2CoTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14024921 _cell_length_b 5.14024921 _cell_length_c 8.95275441 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CoTc3 _chemical_formula_sum 'Y4 Co2 Tc6' _cell_volume 204.85928550 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43748074 1 Y Y1 1 0.66666700 0.33333300 0.56251926 1 Y Y2 1 0.66666700 0.33333300 0.93748074 1 Y Y3 1 0.33333300 0.66666700 0.06251926 1 Co Co4 1 0.00000000 0.00000000 1.00000000 1 Co Co5 1 1.00000000 0.00000000 0.50000000 1 Tc Tc6 1 0.16748953 0.33497806 0.75000000 1 Tc Tc7 1 0.16748853 0.83251047 0.75000000 1 Tc Tc8 1 0.33497806 0.16748953 0.25000000 1 Tc Tc9 1 0.83251047 0.66502194 0.25000000 1 Tc Tc10 1 0.66502194 0.83251047 0.75000000 1 Tc Tc11 1 0.83251047 0.16748853 0.25000000 1 " Ni3Sn,agm002167689,0.1554795012921702,225.2857873809617,200.7804105816292,6.917542714929697e-10,"# generated using pymatgen data_Ni3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43031923 _cell_length_b 4.43031923 _cell_length_c 4.43031923 _cell_angle_alpha 73.43882733 _cell_angle_beta 50.02005461 _cell_angle_gamma 50.02005461 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3Sn _chemical_formula_sum 'Ni3 Sn1' _cell_volume 49.83455950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999974 0.24999974 1 Ni Ni1 1 0.50000000 0.24999974 0.74999974 1 Ni Ni2 1 0.00000000 0.49999984 0.49999984 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " Nb6Si2Zr4,subst1306,1.0481956281599465,192.49431710425247,165.441025265201,13.210116233851842,"# generated using pymatgen data_Zr2Nb3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32111899 _cell_length_b 5.32111898 _cell_length_c 9.04613610 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Si _chemical_formula_sum 'Zr4 Nb6 Si2' _cell_volume 221.81948353 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44016314 1 Zr Zr1 1 0.66666700 0.33333300 0.55983686 1 Zr Zr2 1 0.66666700 0.33333300 0.94016314 1 Zr Zr3 1 0.33333300 0.66666700 0.05983686 1 Nb Nb4 1 0.83012080 0.16987920 0.25000000 1 Nb Nb5 1 0.83012080 0.66024359 0.25000000 1 Nb Nb6 1 0.33975641 0.16987920 0.25000000 1 Nb Nb7 1 0.16987920 0.83012080 0.75000000 1 Nb Nb8 1 0.16987920 0.33975641 0.75000000 1 Nb Nb9 1 0.66024359 0.83012080 0.75000000 1 Si Si10 1 0.00000000 0.00000000 0.50000000 1 Si Si11 1 0.00000000 0.00000000 0.00000000 1 " HfTa4Zr,subst1676157,1.932918361149287,112.60590259276884,87.93277906778006,14.715907341958504,"# generated using pymatgen data_HfZrTa4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49110399 _cell_length_b 5.49110399 _cell_length_c 5.49110399 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTa4 _chemical_formula_sum 'Hf1 Zr1 Ta4' _cell_volume 117.07495692 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 0.25000000 1 Ta Ta2 1 0.62503965 0.62503865 0.12488405 1 Ta Ta3 1 0.62503965 0.12488405 0.62503865 1 Ta Ta4 1 0.62503965 0.62503865 0.62503865 1 Ta Ta5 1 0.12488505 0.62503865 0.62503865 1 " Nb4Rh2V6,subst484196,0.6073252388503033,273.0948737900863,244.99933001455756,5.9766326693668255,"# generated using pymatgen data_Nb2V3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96657407 _cell_length_b 4.96657407 _cell_length_c 8.32101602 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2V3Rh _chemical_formula_sum 'Nb4 V6 Rh2' _cell_volume 177.75458966 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44363616 1 Nb Nb1 1 0.66666700 0.33333300 0.55636384 1 Nb Nb2 1 0.66666700 0.33333300 0.94363616 1 Nb Nb3 1 0.33333300 0.66666700 0.05636384 1 V V4 1 0.82853003 0.17146897 0.25000000 1 V V5 1 0.82853103 0.65706206 0.25000000 1 V V6 1 0.34293794 0.17146897 0.25000000 1 V V7 1 0.17146897 0.82853103 0.75000000 1 V V8 1 0.17146897 0.34293794 0.75000000 1 V V9 1 0.65706206 0.82853103 0.75000000 1 Rh Rh10 1 1.00000000 0.00000000 0.50000000 1 Rh Rh11 1 0.00000000 0.00000000 0.00000000 1 " AlMoRe,agm003161516,0.2471609051683032,291.44939831811934,248.1612158161146,0.0111183833369832,"# generated using pymatgen data_AlReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07761805 _cell_length_b 5.07761805 _cell_length_c 5.07761805 _cell_angle_alpha 51.04157672 _cell_angle_beta 35.47407945 _cell_angle_gamma 35.47407945 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlReMo _chemical_formula_sum 'Al1 Re1 Mo1' _cell_volume 43.85834596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00247948 0.00247948 1 Re Re1 1 0.00000000 0.67233702 0.67233702 1 Mo Mo2 1 0.00000000 0.32518350 0.32518350 1 " NRePt,agm002106328,0.6187571862287804,384.4870254381676,235.36982491550373,6.107377275092326,"# generated using pymatgen data_RePtN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77642083 _cell_length_b 2.77641986 _cell_length_c 5.49006123 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePtN _chemical_formula_sum 'Re1 Pt1 N1' _cell_volume 36.65035667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50261744 1 Pt Pt1 1 0.33333351 0.66666701 0.90063043 1 N N2 1 0.33333351 0.66666701 0.27544179 1 " BeSiCo2,agm002645158,0.1210640814902838,428.6912988569518,361.2614567251225,1.3592114549014433e-35,"# generated using pymatgen data_BeCo2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75219077 _cell_length_b 3.75219077 _cell_length_c 3.75219077 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2Si _chemical_formula_sum 'Be1 Co2 Si1' _cell_volume 37.35422526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.25000000 0.75000000 -0.25000000 1 Co Co2 1 -0.75000000 2.25000000 -0.75000000 1 Si Si3 1 -0.50000000 1.50000000 -0.50000000 1 " Mg2NiPd,agm001243635,0.1456871512457961,245.8123598836908,183.0509465969154,1.167978654599111e-12,"# generated using pymatgen data_Mg2NiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26632561 _cell_length_b 4.26632561 _cell_length_c 3.21532909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2NiPd _chemical_formula_sum 'Mg2 Ni1 Pd1' _cell_volume 58.52392252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Mg Mg1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.49999973 1 Pd Pd3 1 0.50000000 0.50000000 0.49999973 1 " HPYTc,agm005203288,0.6028248446105327,342.78696497511874,210.95107838708657,5.061110332246408,"# generated using pymatgen data_YTcPH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98819695 _cell_length_b 3.98819695 _cell_length_c 7.12712331 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTcPH _chemical_formula_sum 'Y2 Tc2 P2 H2' _cell_volume 113.36199142 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84071735 1 Y Y1 1 0.50000000 0.00000000 0.15928260 1 Tc Tc2 1 0.00000000 0.00000000 0.49999994 1 Tc Tc3 1 0.50000000 0.50000000 0.49999994 1 P P4 1 0.50000000 0.00000000 0.67592680 1 P P5 1 0.00000000 0.50000000 0.32407314 1 H H6 1 0.50000000 0.50000000 0.00000000 1 H H7 1 0.00000000 0.00000000 0.00000000 1 " AlTi2Mn,agm001116708,0.2937562759263423,306.60801682794835,266.4513954846659,0.1051410016138672,"# generated using pymatgen data_Ti2MnAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02839385 _cell_length_b 3.02839385 _cell_length_c 6.18820788 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnAl _chemical_formula_sum 'Ti2 Mn1 Al1' _cell_volume 56.75310215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77689219 1 Ti Ti1 1 0.00000000 0.00000000 0.22310790 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.50000005 1 " Li3Ca,agm003163210,0.2522294760356237,266.4984409320893,201.87405744255383,0.0122639025575418,"# generated using pymatgen data_Li3Ca _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72261984 _cell_length_b 3.72261984 _cell_length_c 7.38692484 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ca _chemical_formula_sum 'Li3 Ca1' _cell_volume 102.36725457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.70335180 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 Li Li2 1 0.50000000 0.50000000 0.29664825 1 Ca Ca3 1 0.00000000 0.00000000 0.00000000 1 " Mo3Ta,agm001830482,0.2514031981378695,280.56245732192616,260.3890190641725,0.0150628749788294,"# generated using pymatgen data_TaMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47378583 _cell_length_b 4.47378583 _cell_length_c 3.16324843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo3 _chemical_formula_sum 'Ta1 Mo3' _cell_volume 63.31165706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Mo Mo2 1 0.00000000 0.50000000 0.49999972 1 Mo Mo3 1 0.50000000 0.00000000 0.49999972 1 " WOs3,agm002192425,0.5006898693505983,225.636184197718,214.65186939429591,2.6755736935480154,"# generated using pymatgen data_Os3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50025203 _cell_length_b 5.50025010 _cell_length_c 4.36581955 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os3W _chemical_formula_sum 'Os6 W2' _cell_volume 114.38297552 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16624660 0.83375399 0.25000006 1 Os Os1 1 0.16624647 0.33249294 0.25000006 1 Os Os2 1 0.66750740 0.83375399 0.25000006 1 Os Os3 1 0.83375364 0.16624647 0.75000031 1 Os Os4 1 0.83375376 0.66750752 0.75000031 1 Os Os5 1 0.33249284 0.16624647 0.75000031 1 W W6 1 0.33333351 0.66666701 0.75000031 1 W W7 1 0.66666672 0.33333345 0.25000006 1 " Ir6La4Mn2,subst604127,0.3595430078278585,200.63801917525595,172.51388695922122,0.375910037914499,"# generated using pymatgen data_La2MnIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50230706 _cell_length_b 5.50230707 _cell_length_c 8.23082682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MnIr3 _chemical_formula_sum 'La4 Mn2 Ir6' _cell_volume 215.80611280 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43430248 1 La La1 1 0.66666600 0.33333300 0.56569752 1 La La2 1 0.66666600 0.33333300 0.93430248 1 La La3 1 0.33333300 0.66666600 0.06569752 1 Mn Mn4 1 0.99999900 1.00000000 1.00000000 1 Mn Mn5 1 0.99999900 0.99999900 0.50000000 1 Ir Ir6 1 0.16402295 0.32804589 0.75000000 1 Ir Ir7 1 0.16402295 0.83597705 0.75000000 1 Ir Ir8 1 0.32804689 0.16402395 0.25000000 1 Ir Ir9 1 0.83597705 0.67195511 0.25000000 1 Ir Ir10 1 0.67195411 0.83597705 0.75000000 1 Ir Ir11 1 0.83597705 0.16402295 0.25000000 1 " Al2Ga,agm001850592,0.6009456555900061,244.99351756169943,185.6735479476468,4.402597978146657,"# generated using pymatgen data_Al2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19790241 _cell_length_b 6.19790241 _cell_length_c 6.19790241 _cell_angle_alpha 38.66802413 _cell_angle_beta 27.07775377 _cell_angle_gamma 27.07775377 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Ga _chemical_formula_sum 'Al2 Ga1' _cell_volume 49.24996817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66724378 0.66724378 1 Al Al1 1 0.00000000 0.33275629 0.33275629 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 " HCoMoTc2,subst511901,0.7402925622104525,309.0292438092528,224.20019757079743,9.295439020670807,"# generated using pymatgen data_CoTc2MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79764192 _cell_length_b 3.79764192 _cell_length_c 3.86016977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTc2MoH _chemical_formula_sum 'Co1 Tc2 Mo1 H1' _cell_volume 55.67169331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.50000000 1 Co Co2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " Tc2HfTa,agm001146603,0.2582086673139444,256.11832500688445,236.96048590968087,0.0200586720230503,"# generated using pymatgen data_HfTaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18242252 _cell_length_b 3.18242252 _cell_length_c 6.40076186 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaTc2 _chemical_formula_sum 'Hf1 Ta1 Tc2' _cell_volume 64.82571965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.75856840 1 Tc Tc3 1 0.00000000 0.00000000 0.24143165 1 " Ni4CuNb,agm001181562,0.2408620147167549,248.97895138287197,203.0834695210628,0.0060401729895177,"# generated using pymatgen data_NbCuNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62862809 _cell_length_b 4.62862809 _cell_length_c 4.62862809 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCuNi4 _chemical_formula_sum 'Nb1 Cu1 Ni4' _cell_volume 70.11999270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.87639830 1.62546610 -0.37453390 1 Ni Ni3 1 -0.37453390 1.12360170 -0.37453390 1 Ni Ni4 1 -0.37453390 1.62546610 -0.87639830 1 Ni Ni5 1 -0.37453390 1.62546610 -0.37453390 1 " Mo2Re,agm003273564,0.9061903695332882,230.2774826980428,211.1205366082856,13.151332863138098,"# generated using pymatgen data_ReMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15665057 _cell_length_b 5.15665057 _cell_length_c 5.15665057 _cell_angle_alpha 50.60204112 _cell_angle_beta 35.17945991 _cell_angle_gamma 35.17945991 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2 _chemical_formula_sum 'Re1 Mo2' _cell_volume 45.28492619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.33329566 0.33329566 1 Mo Mo2 1 0.00000000 0.66670444 0.66670444 1 " Al2TcPd,agm001196549,0.2489511670612807,295.8203735098728,243.7815865790222,0.0121922405900344,"# generated using pymatgen data_Al2TcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18743852 _cell_length_b 4.18743852 _cell_length_c 3.14406702 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TcPd _chemical_formula_sum 'Al2 Tc1 Pd1' _cell_volume 55.13008762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.50000000 0.50000000 0.49999987 1 Pd Pd3 1 0.00000000 0.00000000 0.49999987 1 " Ti3VRh2,agm003435963,0.4613204529167171,267.3579083611777,237.02450318761345,2.0891876722515703,"# generated using pymatgen data_Ti3VRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05798173 _cell_length_b 3.05798173 _cell_length_c 9.25698776 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3VRh2 _chemical_formula_sum 'Ti3 V1 Rh2' _cell_volume 86.56442793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66367643 1 Ti Ti2 1 0.00000000 0.00000000 0.33632366 1 V V3 1 0.50000000 0.50000000 0.50000003 1 Rh Rh4 1 0.50000000 0.50000000 0.83859312 1 Rh Rh5 1 0.50000000 0.50000000 0.16140698 1 " Zn2Rh3Cd,agm003436742,0.2205704894046997,186.4146857900475,160.74060468258904,0.0009382167376616,"# generated using pymatgen data_Zn2CdRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01109399 _cell_length_b 3.01109399 _cell_length_c 9.32067282 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CdRh3 _chemical_formula_sum 'Zn2 Cd1 Rh3' _cell_volume 84.50762311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84307389 1 Zn Zn1 1 0.50000000 0.50000000 0.15692621 1 Cd Cd2 1 0.50000000 0.50000000 0.50000003 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.68990051 1 Rh Rh5 1 0.00000000 0.00000000 0.31009959 1 " ReTiZr2,subst216365,14.316583632885926,57.1035320285424,26.782990444659788,28.015687997925315,"# generated using pymatgen data_Zr2TiRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68454393 _cell_length_b 4.68454393 _cell_length_c 4.68454393 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiRe _chemical_formula_sum 'Zr2 Ti1 Re1' _cell_volume 72.69205560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.25000000 0.25000000 0.25000000 1 Zr Zr2 1 0.75000000 0.75000000 0.75000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 " Ti3NbRh2,agm003435919,0.5433347016091835,233.9790649414132,200.5158484255484,3.404504020463002,"# generated using pymatgen data_Ti3NbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11102963 _cell_length_b 3.11102963 _cell_length_c 9.42372875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3NbRh2 _chemical_formula_sum 'Ti3 Nb1 Rh2' _cell_volume 91.20760934 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67534293 1 Ti Ti2 1 0.00000000 0.00000000 0.32465711 1 Nb Nb3 1 0.50000000 0.50000000 0.50000003 1 Rh Rh4 1 0.50000000 0.50000000 0.84358759 1 Rh Rh5 1 0.50000000 0.50000000 0.15641244 1 " Zn3Zr2Hf,agm003438239,0.1829686659466675,172.90915144467436,140.71454293180443,4.086793168563355e-06,"# generated using pymatgen data_HfZr2Zn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28168770 _cell_length_b 3.28168770 _cell_length_c 9.85142628 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Zn3 _chemical_formula_sum 'Hf1 Zr2 Zn3' _cell_volume 106.09468041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Zr Zr1 1 0.50000000 0.50000000 0.83221465 1 Zr Zr2 1 0.50000000 0.50000000 0.16778552 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.00000000 0.00000000 0.66220883 1 Zn Zn5 1 0.00000000 0.00000000 0.33779134 1 " HMo3Pt,agm002489970,0.506808131945937,319.80337729979,228.5946373699172,3.002915253821713,"# generated using pymatgen data_Mo3HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96526823 _cell_length_b 3.96526823 _cell_length_c 3.96526823 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3HPt _chemical_formula_sum 'Mo3 H1 Pt1' _cell_volume 62.34730866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 0.50000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 0.50000000 0.50000000 0.50000000 1 " LiP2Co2Y,agm002342721,0.2874178050715898,341.36601571231483,286.9675209086623,0.0899741482837863,"# generated using pymatgen data_LiY(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80597636 _cell_length_b 3.80597503 _cell_length_c 6.28577549 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY(CoP)2 _chemical_formula_sum 'Li1 Y1 Co2 P2' _cell_volume 78.85358959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.33333351 0.66666701 0.63668333 1 Co Co3 1 0.66666672 0.33333345 0.36331655 1 P P4 1 0.33333351 0.66666701 0.28445846 1 P P5 1 0.66666672 0.33333345 0.71554142 1 " NbTaW,agm001271453,0.5249895020044137,215.29721455070688,175.59872491680838,2.634804787799834,"# generated using pymatgen data_TaNbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55571252 _cell_length_b 4.55571092 _cell_length_c 2.80969014 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbW _chemical_formula_sum 'Ta1 Nb1 W1' _cell_volume 50.50117436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66374647 1 Nb Nb1 1 0.00000000 0.00000000 0.00954032 1 W W2 1 0.66666672 0.33333345 0.32671369 1 " NSiTi2,agm002224376,0.368240770527438,457.29862967312647,353.0673237770148,0.9051797037883786,"# generated using pymatgen data_Ti2SiN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95194415 _cell_length_b 2.95194311 _cell_length_c 12.72982520 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SiN _chemical_formula_sum 'Ti4 Si2 N2' _cell_volume 96.06587470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59263314 1 Ti Ti1 1 0.66666672 0.33333345 0.40736674 1 Ti Ti2 1 0.66666672 0.33333345 0.09263321 1 Ti Ti3 1 0.33333351 0.66666701 0.90736670 1 Si Si4 1 0.33333351 0.66666701 0.24999997 1 Si Si5 1 0.66666672 0.33333345 0.74999992 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.49999995 1 " AlVMn,agm001841990,0.5685101044675243,325.52669527605144,289.5791710391916,5.735424643917692,"# generated using pymatgen data_MnAlV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80415066 _cell_length_b 4.80415066 _cell_length_c 4.80415066 _cell_angle_alpha 51.22596264 _cell_angle_beta 35.59758453 _cell_angle_gamma 35.59758453 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlV _chemical_formula_sum 'Mn1 Al1 V1' _cell_volume 37.36879496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68144232 0.68144232 1 Al Al1 1 0.00000000 0.00479007 0.00479007 1 V V2 1 0.00000000 0.31376771 0.31376771 1 " HVZnNb2,agm001620282,0.744270536275551,290.2050609761773,204.81190339938163,8.602576116120627,"# generated using pymatgen data_Nb2VZnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18097991 _cell_length_b 4.18097991 _cell_length_c 3.65261694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VZnH _chemical_formula_sum 'Nb2 V1 Zn1 H1' _cell_volume 63.84991006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.00000000 0.00000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ru2Ti6Zr4,subst484087,0.575545174868688,235.0980894351672,205.4995074712805,4.2394922700392845,"# generated using pymatgen data_Zr2Ti3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58261999 _cell_length_b 5.58261999 _cell_length_c 7.88321548 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ti3Ru _chemical_formula_sum 'Zr4 Ti6 Ru2' _cell_volume 212.76988627 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43412387 1 Zr Zr1 1 0.66666700 0.33333300 0.56587613 1 Zr Zr2 1 0.66666700 0.33333300 0.93412487 1 Zr Zr3 1 0.33333300 0.66666700 0.06587613 1 Ti Ti4 1 0.83138455 0.16861545 0.25000000 1 Ti Ti5 1 0.83138455 0.66276910 0.25000000 1 Ti Ti6 1 0.33722990 0.16861545 0.25000000 1 Ti Ti7 1 0.16861545 0.83138455 0.75000000 1 Ti Ti8 1 0.16861545 0.33722990 0.75000000 1 Ti Ti9 1 0.66277010 0.83138455 0.75000000 1 Ru Ru10 1 1.00000000 1.00000000 0.50000000 1 Ru Ru11 1 1.00000000 1.00000000 0.00000000 1 " CBrY2,agm005104688,0.2680567222699441,361.6887997208329,274.81411737196254,0.0381644487864503,"# generated using pymatgen data_Y2CBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29275274 _cell_length_b 7.29275140 _cell_length_c 7.29275274 _cell_angle_alpha 28.90174699 _cell_angle_beta 28.90175856 _cell_angle_gamma 28.90174699 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CBr _chemical_formula_sum 'Y2 C1 Br1' _cell_volume 80.12283822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93962207 0.93962533 0.93962207 1 Y Y1 1 0.72765376 0.72765628 0.72765376 1 C C2 1 0.33171064 0.33171179 0.33171064 1 Br Br3 1 0.50098318 0.50098492 0.50098318 1 " HRuTc3,subst652461,1.093766414239345,283.3775370160394,214.24823885589373,18.396218930133,"# generated using pymatgen data_Tc3HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86022170 _cell_length_b 3.86022170 _cell_length_c 3.86022170 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3HRu _chemical_formula_sum 'Tc3 Ru1 H1' _cell_volume 57.52236611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " TiNbOs2,agm002191226,0.6644777229128305,238.343236813736,207.87954566324228,6.550916866834704,"# generated using pymatgen data_TiNbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39982382 _cell_length_b 4.39982382 _cell_length_c 4.39982382 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbOs2 _chemical_formula_sum 'Ti1 Nb1 Os2' _cell_volume 60.22694878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 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 " HRh3Bi,agm002488699,0.2961668079339932,260.2149185900519,174.98373566039177,0.075139971932228,"# generated using pymatgen data_BiHRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01879292 _cell_length_b 4.01879292 _cell_length_c 4.01879292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiHRh3 _chemical_formula_sum 'Bi1 H1 Rh3' _cell_volume 64.90630470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " S2RbZr,agm005113713,0.893404514329689,176.1334783787546,114.82453625512912,7.062189142704063,"# generated using pymatgen data_RbZrS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.04910151 _cell_length_b 8.04910211 _cell_length_c 8.04910151 _cell_angle_alpha 26.51865368 _cell_angle_beta 26.51867717 _cell_angle_gamma 26.51865368 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbZrS2 _chemical_formula_sum 'Rb1 Zr1 S2' _cell_volume 91.63738909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50244305 0.50244115 0.50244305 1 Zr Zr1 1 0.33225866 0.33225741 0.33225866 1 S S2 1 0.93490170 0.93489817 0.93490170 1 S S3 1 0.73041681 0.73041405 0.73041681 1 " Zr3Tc2Pt,agm003436151,0.2172758323282433,233.66888756245652,207.3579167451776,0.0008781928834732,"# generated using pymatgen data_Zr3Tc2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29310840 _cell_length_b 3.29310840 _cell_length_c 9.66692629 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Tc2Pt _chemical_formula_sum 'Zr3 Tc2 Pt1' _cell_volume 104.83359034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67350542 1 Zr Zr2 1 0.00000000 0.00000000 0.32649448 1 Tc Tc3 1 0.50000000 0.50000000 0.82932248 1 Tc Tc4 1 0.50000000 0.50000000 0.17067738 1 Pt Pt5 1 0.50000000 0.50000000 0.49999993 1 " NiCu6Rh,agm003770372,0.1569175288288397,221.5684957094212,195.21509489747308,1.378638261318914e-09,"# generated using pymatgen data_Cu6NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61217474 _cell_length_b 3.61217474 _cell_length_c 7.20352890 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu6NiRh _chemical_formula_sum 'Cu6 Ni1 Rh1' _cell_volume 93.99024996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.00000000 1 Cu Cu1 1 0.50000000 0.50000000 0.50000005 1 Cu Cu2 1 0.50000000 0.00000000 0.25881310 1 Cu Cu3 1 0.50000000 0.00000000 0.74118700 1 Cu Cu4 1 0.00000000 0.50000000 0.25881310 1 Cu Cu5 1 0.00000000 0.50000000 0.74118700 1 Ni Ni6 1 0.00000000 0.00000000 0.50000005 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " TiRu2Lu,agm001115188,0.2102188104542785,257.2875384163987,225.24489599349857,0.0004481869695618,"# generated using pymatgen data_LuTiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13818807 _cell_length_b 3.13818807 _cell_length_c 6.44732579 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTiRu2 _chemical_formula_sum 'Lu1 Ti1 Ru2' _cell_volume 63.49471072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.77459525 1 Ru Ru3 1 0.00000000 0.00000000 0.22540460 1 " BNRuLa,agm002200607,0.7448171578744249,329.34965824591177,203.44573293400785,8.575317558855462,"# generated using pymatgen data_LaBRuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73751777 _cell_length_b 3.73751777 _cell_length_c 7.82784600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBRuN _chemical_formula_sum 'La2 B2 Ru2 N2' _cell_volume 109.34748652 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83103342 1 La La1 1 0.50000000 0.00000000 0.16896668 1 B B2 1 0.00000000 0.50000000 0.33941631 1 B B3 1 0.50000000 0.00000000 0.66058374 1 Ru Ru4 1 0.00000000 0.00000000 0.50000005 1 Ru Ru5 1 0.50000000 0.50000000 0.50000005 1 N N6 1 0.50000000 0.00000000 0.84875537 1 N N7 1 0.00000000 0.50000000 0.15124468 1 " LiBePd2,agm001141980,0.1762506581500161,383.9264861769136,256.04176371677573,1.5782456852223089e-06,"# generated using pymatgen data_LiBePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83021381 _cell_length_b 2.83021381 _cell_length_c 5.82864138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBePd2 _chemical_formula_sum 'Li1 Be1 Pd2' _cell_volume 46.68805979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Be Be1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.76721513 1 Pd Pd3 1 0.00000000 0.00000000 0.23278477 1 " AlZn2Zr,agm003186234,0.2375208305911361,245.6665795928776,211.32773598352617,0.0049759920901816,"# generated using pymatgen data_ZrAlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00480729 _cell_length_b 4.00480729 _cell_length_c 4.03904839 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlZn2 _chemical_formula_sum 'Zr1 Al1 Zn2' _cell_volume 64.78020273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Al Al1 1 0.00000000 0.00000000 0.50000020 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " Sc2AgTl,agm002732442,0.3213020530354084,153.73231768726288,101.4970143959286,0.0931305752535217,"# generated using pymatgen data_Sc2TlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90307243 _cell_length_b 4.90307243 _cell_length_c 4.90307243 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlAg _chemical_formula_sum 'Sc2 Tl1 Ag1' _cell_volume 83.34699159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 " BeTcRh2,agm003172802,0.8291550842132459,198.3011209384273,152.19167687278977,8.062439100200278,"# generated using pymatgen data_BeTcRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71568822 _cell_length_b 2.71568822 _cell_length_c 6.54341546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTcRh2 _chemical_formula_sum 'Be1 Tc1 Rh2' _cell_volume 48.25744370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.71742666 1 Rh Rh3 1 0.00000000 0.00000000 0.28257347 1 " Al3CaZn,agm003719848,0.1983896690992246,294.69978941942105,231.6611874655298,0.0001001635584561,"# generated using pymatgen data_CaAl3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36751907 _cell_length_b 6.36751907 _cell_length_c 6.36751907 _cell_angle_alpha 54.71699980 _cell_angle_beta 37.92576932 _cell_angle_gamma 37.92576932 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl3Zn _chemical_formula_sum 'Ca1 Al3 Zn1' _cell_volume 96.85105710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59569418 0.59569418 1 Al Al1 1 -0.50000000 0.85225843 0.35225843 1 Al Al2 1 0.50000000 0.35225843 -0.14774157 1 Al Al3 1 0.00000000 0.20405779 0.20405779 1 Zn Zn4 1 0.00000000 0.98781071 0.98781071 1 " Al3CoOs2,agm002367533,0.3207706548094939,246.73336179286665,192.53345039410692,0.1740621787524263,"# generated using pymatgen data_Al3CoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94835262 _cell_length_b 2.94835262 _cell_length_c 8.82221992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3CoOs2 _chemical_formula_sum 'Al3 Co1 Os2' _cell_volume 76.68964497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65691422 1 Al Al2 1 0.00000000 0.00000000 0.34308575 1 Co Co3 1 0.50000000 0.50000000 0.49999997 1 Os Os4 1 0.50000000 0.50000000 0.82702077 1 Os Os5 1 0.50000000 0.50000000 0.17297917 1 " Sc2RuCd,agm003187131,0.2764297264538616,230.37328543670083,184.0778691079232,0.0371928712130261,"# generated using pymatgen data_Sc2CdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22717980 _cell_length_b 3.22717980 _cell_length_c 7.16140241 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdRu _chemical_formula_sum 'Sc2 Cd1 Ru1' _cell_volume 74.58378211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71151486 1 Sc Sc1 1 0.00000000 0.00000000 0.28848528 1 Cd Cd2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000005 1 " Tc3Re,agm003187522,1.0203471313771495,214.10994015242488,199.64912135014563,15.184844618220357,"# generated using pymatgen data_ReTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71151019 _cell_length_b 4.71151019 _cell_length_c 4.71151019 _cell_angle_alpha 70.44939531 _cell_angle_beta 48.13947084 _cell_angle_gamma 48.13947084 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc3 _chemical_formula_sum 'Re1 Tc3' _cell_volume 56.84660229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.74999995 0.24999995 1 Tc Tc2 1 1.00000000 0.49999995 0.49999995 1 Tc Tc3 1 0.50000000 0.24999995 0.74999995 1 " Bi2Nb2S2,subst1903015,0.7726186945487091,199.5115294256768,138.81611144154297,6.347208001092582,"# generated using pymatgen data_NbBiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44014873 _cell_length_b 3.26927250 _cell_length_c 5.66937595 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.85792586 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbBiS _chemical_formula_sum 'Nb2 Bi2 S2' _cell_volume 133.29040832 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.90717132 0.00000000 0.55818338 1 S S1 1 0.90717189 0.50000000 0.05818430 1 Nb Nb2 1 0.69302601 0.00000000 0.15294134 1 Nb Nb3 1 0.69302637 0.50000000 0.65294242 1 Bi Bi4 1 0.35314254 0.00000000 0.37167461 1 Bi Bi5 1 0.35314187 0.50000000 0.87167395 1 " Cu2ZnPd,agm003636640,0.1392904416073397,215.09883477254556,193.81818337747356,2.648799238065725e-15,"# generated using pymatgen data_ZnCu2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51672849 _cell_length_b 4.51672849 _cell_length_c 4.51672849 _cell_angle_alpha 71.16949471 _cell_angle_beta 48.59442640 _cell_angle_gamma 48.59442640 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu2Pd _chemical_formula_sum 'Zn1 Cu2 Pd1' _cell_volume 50.74993330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 0.50000020 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.50000000 0.25000010 -0.24999990 1 Pd Pd3 1 -0.50000000 0.75000010 0.25000010 1 " TcRu2W,agm003184450,0.7610800631060518,226.5136019585863,210.41795737722316,9.21699783779211,"# generated using pymatgen data_TcRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84098461 _cell_length_b 3.84098461 _cell_length_c 3.82814804 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRu2W _chemical_formula_sum 'Tc1 Ru2 W1' _cell_volume 56.47729123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ru Ru1 1 0.50000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.50000010 1 " MoNbTc4,subst1766737,1.160629186625543,194.03442945906832,166.6982727638585,15.460901128500664,"# generated using pymatgen data_NbTc4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06218122 _cell_length_b 5.06218122 _cell_length_c 5.06218122 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc4Mo _chemical_formula_sum 'Nb1 Tc4 Mo1' _cell_volume 91.72718527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.62549619 0.62549519 0.12351443 1 Tc Tc2 1 0.62549619 0.12351443 0.62549519 1 Tc Tc3 1 0.62549619 0.62549519 0.62549519 1 Tc Tc4 1 0.12351543 0.62549519 0.62549519 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 " Mo2RhPt,agm003180303,0.5625853837435478,229.22760460876967,214.645707148188,4.099843081665624,"# generated using pymatgen data_Mo2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81770950 _cell_length_b 4.81770950 _cell_length_c 4.81770950 _cell_angle_alpha 68.29773633 _cell_angle_beta 46.77290686 _cell_angle_gamma 46.77290686 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2PtRh _chemical_formula_sum 'Mo2 Pt1 Rh1' _cell_volume 58.32068044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999995 -0.25000005 1 Mo Mo1 1 -0.50000000 0.74999995 0.24999995 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.49999990 0.49999990 1 " AsNb6Si,subst18459,0.9232984630066668,235.48888556205017,212.302542071198,13.691292668647584,"# generated using pymatgen data_Nb6SiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08100191 _cell_length_b 5.08100191 _cell_length_c 5.08100191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SiAs _chemical_formula_sum 'Nb6 Si1 As1' _cell_volume 131.17409452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75200107 1 Nb Nb1 1 0.50000000 0.24799893 0.00000000 1 Nb Nb2 1 0.75200107 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.24799893 1 Nb Nb4 1 0.50000000 0.75200107 0.00000000 1 Nb Nb5 1 0.24799893 0.00000000 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 As As7 1 0.50000000 0.50000000 0.50000000 1 " AlNi2Zn,agm002135058,0.2585249231182809,242.36120513923183,184.62564128666847,0.0159078083531705,"# generated using pymatgen data_AlZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03086489 _cell_length_b 4.03086489 _cell_length_c 4.03086489 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnNi2 _chemical_formula_sum 'Al1 Zn1 Ni2' _cell_volume 46.31052735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " NTi2In,agm002164934,0.3492429291166187,414.4707558119169,320.5689797863368,0.5686277723601948,"# generated using pymatgen data_Ti2InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04906669 _cell_length_b 3.04906562 _cell_length_c 13.92881961 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InN _chemical_formula_sum 'Ti4 In2 N2' _cell_volume 112.14465753 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92068012 1 Ti Ti1 1 0.33333351 0.66666701 0.42068007 1 Ti Ti2 1 0.33333351 0.66666701 0.07931999 1 Ti Ti3 1 0.66666672 0.33333345 0.57932004 1 In In4 1 0.66666672 0.33333345 0.25000002 1 In In5 1 0.33333351 0.66666701 0.75000007 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.50000004 1 " Ti2GaIn,agm001115727,0.2266124304814134,281.4616283458166,246.4740335276844,0.0024743160384462,"# generated using pymatgen data_Ti2InGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87706928 _cell_length_b 2.87706928 _cell_length_c 8.10384103 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InGa _chemical_formula_sum 'Ti2 In1 Ga1' _cell_volume 67.07976796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77354340 1 Ti Ti1 1 0.00000000 0.00000000 0.22645678 1 In In2 1 0.50000000 0.50000000 0.50000007 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " CoTcHf2,agm001155258,0.1938062812293477,226.6363920018028,206.61620380911248,4.421799289371024e-05,"# generated using pymatgen data_Hf2CoTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19531698 _cell_length_b 3.19531698 _cell_length_c 6.25423866 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CoTc _chemical_formula_sum 'Hf2 Co1 Tc1' _cell_volume 63.85609311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75296677 1 Hf Hf1 1 0.00000000 0.00000000 0.24703328 1 Co Co2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " Sc3Ru2Os,agm003436229,0.4896760382121984,221.79846788500453,187.56354250941715,2.1411804825388394,"# generated using pymatgen data_Sc3OsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17289415 _cell_length_b 3.17289415 _cell_length_c 9.50563869 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3OsRu2 _chemical_formula_sum 'Sc3 Os1 Ru2' _cell_volume 95.69571054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66766272 1 Sc Sc2 1 0.00000000 0.00000000 0.33233738 1 Os Os3 1 0.50000000 0.50000000 0.50000003 1 Ru Ru4 1 0.50000000 0.50000000 0.83472305 1 Ru Ru5 1 0.50000000 0.50000000 0.16527705 1 " Sc2NiCu,agm003192151,0.4728040607163391,180.4687203249429,131.8349825410295,1.299226443831963,"# generated using pymatgen data_Sc2CuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47557074 _cell_length_b 4.47557074 _cell_length_c 3.18215765 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuNi _chemical_formula_sum 'Sc2 Cu1 Ni1' _cell_volume 63.74095188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.50000000 0.50000000 0.49999986 1 Ni Ni3 1 0.00000000 0.00000000 0.49999986 1 " AlZn2Tc,agm003169487,0.1620620208859233,291.42572372069253,248.82631341295843,1.6888338753791045e-08,"# generated using pymatgen data_AlZn2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95336870 _cell_length_b 4.95336870 _cell_length_c 4.95336870 _cell_angle_alpha 61.42782895 _cell_angle_beta 42.34241450 _cell_angle_gamma 42.34241450 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn2Tc _chemical_formula_sum 'Al1 Zn2 Tc1' _cell_volume 54.51460141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999987 0.49999987 1 Zn Zn1 1 -0.50000000 0.74999992 0.24999992 1 Zn Zn2 1 0.50000000 0.24999992 -0.25000008 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 " Ni4PdW,agm001181854,0.2237013144595839,253.14183332227609,209.2934852274504,0.0016295748929051,"# generated using pymatgen data_Ni4PdW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62447539 _cell_length_b 4.62447539 _cell_length_c 4.62447539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni4PdW _chemical_formula_sum 'Ni4 Pd1 W1' _cell_volume 69.93143165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87443600 1.62481200 -0.37518800 1 Ni Ni1 1 -0.37518800 1.12556400 -0.37518800 1 Ni Ni2 1 -0.37518800 1.62481200 -0.87443600 1 Ni Ni3 1 -0.37518800 1.62481200 -0.37518800 1 Pd Pd4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 -0.75000000 2.25000000 -0.75000000 1 " ZnYRh2,agm002384760,0.2644436897057671,170.22459832658654,144.66205218885955,0.0168714494938574,"# generated using pymatgen data_YZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24236552 _cell_length_b 4.24236552 _cell_length_c 3.54103887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZnRh2 _chemical_formula_sum 'Y1 Zn1 Rh2' _cell_volume 63.73043215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000012 1 Rh Rh3 1 0.50000000 0.00000000 0.50000012 1 " PNi5Sn,agm002178695,0.2033958223551601,279.138540353789,229.70792282479704,0.0001983256221262,"# generated using pymatgen data_Ni5SnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65750194 _cell_length_b 3.65750194 _cell_length_c 6.29783430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni5SnP _chemical_formula_sum 'Ni5 Sn1 P1' _cell_volume 84.24814755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.50000000 0.29917016 1 Ni Ni1 1 0.00000000 0.50000000 0.70082978 1 Ni Ni2 1 0.50000000 0.00000000 0.29917016 1 Ni Ni3 1 0.50000000 0.00000000 0.70082978 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Sn Sn5 1 0.50000000 0.50000000 0.00000000 1 P P6 1 0.00000000 0.00000000 0.49999994 1 " LiSiCu2,agm002159080,0.2386427174398364,318.6345118917116,242.6756283867909,0.0061905462790154,"# generated using pymatgen data_LiCu2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00987911 _cell_length_b 4.00987911 _cell_length_c 4.00987911 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu2Si _chemical_formula_sum 'Li1 Cu2 Si1' _cell_volume 45.59097096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 " VRuRh2,agm001230447,0.4591272194608161,259.2965106962712,244.43733928034115,2.106060128364736,"# generated using pymatgen data_VRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74311593 _cell_length_b 3.74311593 _cell_length_c 3.78262078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRuRh2 _chemical_formula_sum 'V1 Ru1 Rh2' _cell_volume 52.99798534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 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 " AlTiOs2,agm001197846,0.3332045297419503,262.7679041342923,213.9265602718717,0.2649659030601382,"# generated using pymatgen data_TiAlOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26282299 _cell_length_b 4.26282299 _cell_length_c 3.05402280 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlOs2 _chemical_formula_sum 'Ti1 Al1 Os2' _cell_volume 55.49666333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.49999986 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 " Mo2W,agm002101392,0.4042671710333543,266.21109519601595,247.19409414257328,1.1182246331738162,"# generated using pymatgen data_Mo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19643035 _cell_length_b 5.19643035 _cell_length_c 5.19643035 _cell_angle_alpha 50.67284665 _cell_angle_beta 35.22694061 _cell_angle_gamma 35.22694061 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2W _chemical_formula_sum 'Mo2 W1' _cell_volume 46.44867839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66663263 0.66663263 1 Mo Mo1 1 0.00000000 0.33336724 0.33336724 1 W W2 1 0.00000000 0.00000000 0.00000000 1 " NZr2Sn,agm002224436,0.4895140517143602,360.11678797621767,254.33728130959665,2.9055201027037523,"# generated using pymatgen data_Zr2SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27707327 _cell_length_b 3.27707212 _cell_length_c 14.57674306 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2SnN _chemical_formula_sum 'Zr4 Sn2 N2' _cell_volume 135.56988602 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58484055 1 Zr Zr1 1 0.66666672 0.33333345 0.41515945 1 Zr Zr2 1 0.66666672 0.33333345 0.08484055 1 Zr Zr3 1 0.33333351 0.66666701 0.91515947 1 Sn Sn4 1 0.33333351 0.66666701 0.25000000 1 Sn Sn5 1 0.66666672 0.33333345 0.75000000 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.50000000 1 " LiN4Nb2Hf,agm004837207,0.5842396799639138,479.1808043858297,352.44333299225,7.654984005259855,"# generated using pymatgen data_LiHf(NbN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30528155 _cell_length_b 5.30528155 _cell_length_c 5.30528155 _cell_angle_alpha 70.83171102 _cell_angle_beta 48.38116825 _cell_angle_gamma 48.38116825 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf(NbN2)2 _chemical_formula_sum 'Li1 Hf1 Nb2 N4' _cell_volume 81.73583977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 0.49999980 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 0.50000000 0.74999975 0.24999975 1 Nb Nb3 1 0.50000000 0.24999975 0.74999975 1 N N4 1 0.50000000 0.49999965 0.99999965 1 N N5 1 0.50000000 -0.00000020 0.49999980 1 N N6 1 0.00000000 0.25466345 0.25466345 1 N N7 1 0.00000000 0.74533624 0.74533624 1 " HMoRu3,agm001105944,0.471503656640053,338.34188060506204,252.7287487067966,2.460346176804226,"# generated using pymatgen data_MoHRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85650485 _cell_length_b 3.85650485 _cell_length_c 3.85650485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoHRu3 _chemical_formula_sum 'Mo1 H1 Ru3' _cell_volume 57.35636841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " BeRh,agm001191684,0.3253479924931949,359.117881534771,278.0084865823947,0.2834346182233014,"# generated using pymatgen data_BeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75423455 _cell_length_b 2.75423455 _cell_length_c 2.75423455 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRh _chemical_formula_sum 'Be1 Rh1' _cell_volume 20.89309427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 " ZnTaOs2,agm003192875,0.3757315451650439,178.93369161023412,157.8919984071653,0.4609220477633154,"# generated using pymatgen data_TaZnOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13499395 _cell_length_b 3.13499395 _cell_length_c 5.93126435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnOs2 _chemical_formula_sum 'Ta1 Zn1 Os2' _cell_volume 58.29357562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Os Os2 1 0.00000000 0.00000000 0.74057699 1 Os Os3 1 0.00000000 0.00000000 0.25942290 1 " Y2RuAg,agm002323707,0.2302947550833125,173.0907325607977,148.2218520653942,0.002017901140668,"# generated using pymatgen data_Y2AgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89179263 _cell_length_b 4.89179263 _cell_length_c 4.89179263 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AgRu _chemical_formula_sum 'Y2 Ag1 Ru1' _cell_volume 82.77308027 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Mo2TiZr,subst246722,1.384779601875891,186.6161380920801,154.74897925176592,18.073989104421702,"# generated using pymatgen data_ZrTiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54801776 _cell_length_b 4.54801776 _cell_length_c 4.54801776 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiMo2 _chemical_formula_sum 'Zr1 Ti1 Mo2' _cell_volume 66.51988006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 " TcRuRe2,agm003184282,0.8678122905233184,213.37921949295,199.94204710464084,11.476661817725748,"# generated using pymatgen data_Re2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84174874 _cell_length_b 3.84174874 _cell_length_c 3.83477597 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcRu _chemical_formula_sum 'Re2 Tc1 Ru1' _cell_volume 56.59758665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Re Re1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " Ti2TcHg,agm001116909,0.4449044200812079,251.62973773855563,196.6189819444548,1.4660696073799284,"# generated using pymatgen data_Ti2TcHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14689885 _cell_length_b 3.14689885 _cell_length_c 6.56133446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcHg _chemical_formula_sum 'Ti2 Tc1 Hg1' _cell_volume 64.97671391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78289999 1 Ti Ti1 1 0.00000000 0.00000000 0.21709982 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.49999990 1 " CdAu2Hg,agm003170239,0.3606347955055657,97.44891085888442,79.8347831010385,0.1777086706901269,"# generated using pymatgen data_CdHgAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22516684 _cell_length_b 5.22516684 _cell_length_c 5.22516684 _cell_angle_alpha 67.84514080 _cell_angle_beta 46.48411875 _cell_angle_gamma 46.48411875 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHgAu2 _chemical_formula_sum 'Cd1 Hg1 Au2' _cell_volume 73.73615818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 -0.50000000 0.74999995 0.24999995 1 Au Au2 1 0.00000000 0.49999986 0.49999986 1 Au Au3 1 0.50000000 0.24999995 -0.25000005 1 " CuY2Ru,agm003186468,0.2689818016043388,178.6184018977785,156.66062861528658,0.0227059010653532,"# generated using pymatgen data_Y2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75864457 _cell_length_b 4.75864457 _cell_length_c 3.43023087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CuRu _chemical_formula_sum 'Y2 Cu1 Ru1' _cell_volume 77.67654246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.49999986 1 Ru Ru3 1 0.50000000 0.50000000 0.49999986 1 " HCoTaOs2,agm001629463,0.3547837487061809,396.187310081469,257.58092476988315,0.5120586723856144,"# generated using pymatgen data_TaCoHOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89031398 _cell_length_b 3.89031398 _cell_length_c 3.75724968 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCoHOs2 _chemical_formula_sum 'Ta1 Co1 H1 Os2' _cell_volume 56.86425642 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Co Co1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 Os Os4 1 0.00000000 0.50000000 0.00000000 1 " Mo6ReSi,subst61835,0.7744985990807473,249.20198155404825,221.5027314306756,10.106398818116388,"# generated using pymatgen data_ReSiMo6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92747815 _cell_length_b 4.92747815 _cell_length_c 4.92747815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSiMo6 _chemical_formula_sum 'Re1 Si1 Mo6' _cell_volume 119.63937115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 0.50000000 0.75446194 1 Mo Mo3 1 0.50000000 0.24553806 0.00000000 1 Mo Mo4 1 0.75446194 0.00000000 0.50000000 1 Mo Mo5 1 0.00000000 0.50000000 0.24553806 1 Mo Mo6 1 0.50000000 0.75446194 0.00000000 1 Mo Mo7 1 0.24553806 0.00000000 0.50000000 1 " ScYSn,agm003601955,0.3357022014011365,202.03843032825225,177.94818109143003,0.2337017500358919,"# generated using pymatgen data_YScSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35769493 _cell_length_b 4.35769493 _cell_length_c 8.08297503 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScSn _chemical_formula_sum 'Y2 Sc2 Sn2' _cell_volume 153.49169594 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84651162 1 Y Y1 1 0.50000000 0.00000000 0.15348822 1 Sc Sc2 1 0.50000000 0.50000000 0.49999995 1 Sc Sc3 1 0.00000000 0.00000000 0.49999995 1 Sn Sn4 1 0.00000000 0.50000000 0.23756670 1 Sn Sn5 1 0.50000000 0.00000000 0.76243314 1 " TiZrHf2,agm001117007,1.919947961446992,131.721699722744,96.95874120201988,16.263802564242173,"# generated using pymatgen data_Hf2ZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09075156 _cell_length_b 3.09075156 _cell_length_c 8.59054307 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZrTi _chemical_formula_sum 'Hf2 Zr1 Ti1' _cell_volume 82.06326923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76456830 1 Hf Hf1 1 0.00000000 0.00000000 0.23543173 1 Zr Zr2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 " Ti3Ge,agm002190754,1.0518902555105836,236.94085960863495,211.2347939005622,16.91113787456772,"# generated using pymatgen data_Ti3Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98630666 _cell_length_b 4.98630666 _cell_length_c 4.98630666 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ge _chemical_formula_sum 'Ti6 Ge2' _cell_volume 123.97580930 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Ti Ti1 1 0.75000000 0.00000000 0.50000000 1 Ti Ti2 1 0.00000000 0.50000000 0.25000000 1 Ti Ti3 1 0.00000000 0.50000000 0.75000000 1 Ti Ti4 1 0.50000000 0.75000000 0.00000000 1 Ti Ti5 1 0.50000000 0.25000000 0.00000000 1 Ge Ge6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.50000000 0.50000000 0.50000000 1 " NiGe2,agm002168141,0.3726927087426202,214.58579756927531,182.2049632339234,0.5050179147838665,"# generated using pymatgen data_NiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00758873 _cell_length_b 4.00758873 _cell_length_c 4.00758873 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiGe2 _chemical_formula_sum 'Ni1 Ge2' _cell_volume 45.51289286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 -0.75000000 2.25000000 -0.75000000 1 Ge Ge2 1 -0.25000000 0.75000000 -0.25000000 1 " V4NbW,agm001186669,0.2831501046402243,325.31937442245226,290.93309417340055,0.0773725488586976,"# generated using pymatgen data_NbV4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94846666 _cell_length_b 4.94846666 _cell_length_c 4.94846666 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV4W _chemical_formula_sum 'Nb1 V4 W1' _cell_volume 85.68345049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.87513020 1.62504340 -0.37495660 1 V V2 1 -0.37495660 1.12486980 -0.37495660 1 V V3 1 -0.37495660 1.62504340 -0.87513020 1 V V4 1 -0.37495660 1.62504340 -0.37495660 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " Ru3Re,agm003262928,0.4340820553144363,276.744984723394,261.5940024556955,1.7246184889390432,"# generated using pymatgen data_ReRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41160902 _cell_length_b 5.41160713 _cell_length_c 4.29181724 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReRu3 _chemical_formula_sum 'Re2 Ru6' _cell_volume 108.84900760 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999987 1 Re Re1 1 0.66666672 0.33333345 0.74999962 1 Ru Ru2 1 0.83271341 0.16728663 0.24999987 1 Ru Ru3 1 0.16728682 0.83271384 0.74999962 1 Ru Ru4 1 0.83271361 0.66542721 0.24999987 1 Ru Ru5 1 0.16728668 0.33457337 0.74999962 1 Ru Ru6 1 0.33457321 0.16728663 0.24999987 1 Ru Ru7 1 0.66542702 0.83271384 0.74999962 1 " Ti2GaTc,agm001115735,0.2129659364105954,303.6815586426922,261.8048041913576,0.0007074454544863,"# generated using pymatgen data_Ti2GaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15480688 _cell_length_b 3.15480688 _cell_length_c 5.97246901 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaTc _chemical_formula_sum 'Ti2 Ga1 Tc1' _cell_volume 59.44282788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76119887 1 Ti Ti1 1 0.00000000 0.00000000 0.23880134 1 Ga Ga2 1 0.50000000 0.50000000 0.50000011 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Sc2ZnGa,agm001223260,0.2075607636162702,253.4087943390469,214.09720388171849,0.0003118892214416,"# generated using pymatgen data_Sc2ZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66853892 _cell_length_b 4.66853892 _cell_length_c 3.30763648 _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 72.09078263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.49999986 1 Ga Ga3 1 0.50000000 0.50000000 0.49999986 1 " H2VNb,agm001945969,0.6227963669775527,416.9789628937253,241.3172264239451,6.384388403202004,"# generated using pymatgen data_NbVH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72625513 _cell_length_b 4.72625549 _cell_length_c 4.72625513 _cell_angle_alpha 37.21238865 _cell_angle_beta 37.21242123 _cell_angle_gamma 37.21238865 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVH2 _chemical_formula_sum 'Nb1 V1 H2' _cell_volume 34.61112019 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000052 0.49999917 0.50000052 1 V V1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.74196147 0.74195946 0.74196147 1 H H3 1 0.25803958 0.25803888 0.25803958 1 " Ti2PdW,agm001116142,0.4026166987900369,262.184271565958,220.92030677193245,0.9777542491456128,"# generated using pymatgen data_Ti2PdW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14126047 _cell_length_b 3.14126047 _cell_length_c 6.22834990 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PdW _chemical_formula_sum 'Ti2 Pd1 W1' _cell_volume 61.45835058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75994629 1 Ti Ti1 1 0.00000000 0.00000000 0.24005371 1 Pd Pd2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " MgScZn2,agm003633718,0.2775580479520346,224.9615361907609,183.9172142720303,0.038973798540255,"# generated using pymatgen data_MgScZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59758909 _cell_length_b 4.59758909 _cell_length_c 4.59758909 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScZn2 _chemical_formula_sum 'Mg1 Sc1 Zn2' _cell_volume 68.71878340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.50000000 1.50000000 -0.50000000 1 Zn Zn2 1 -0.25000000 0.75000000 -0.25000000 1 Zn Zn3 1 -0.75000000 2.25000000 -0.75000000 1 " ScZnZrOs,agm001368458,0.4665616680123198,200.2997429507101,160.61192580369084,1.4914031232871072,"# generated using pymatgen data_ZrScZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59831763 _cell_length_b 4.59831763 _cell_length_c 4.59831763 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScZnOs _chemical_formula_sum 'Zr1 Sc1 Zn1 Os1' _cell_volume 68.75145628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " MoRh7,agm003261839,0.3888206814179518,267.0199667003033,256.42865248153225,0.9244931241886108,"# generated using pymatgen data_MoRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36907057 _cell_length_b 5.36907057 _cell_length_c 5.36907057 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRh7 _chemical_formula_sum 'Mo1 Rh7' _cell_volume 109.44157617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.50000000 0.00000000 1 Rh Rh2 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh5 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2MnCd,agm001115288,0.6268842060276394,250.93192608929743,207.24004647704348,5.5634325772515165,"# generated using pymatgen data_Ti2MnCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98316825 _cell_length_b 2.98316825 _cell_length_c 6.93443426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnCd _chemical_formula_sum 'Ti2 Mn1 Cd1' _cell_volume 61.71156083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79865968 1 Ti Ti1 1 0.00000000 0.00000000 0.20134036 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 " RuRhHf2,agm001121728,0.421299009646333,187.2967196945572,170.77472424955047,0.9667932626717416,"# generated using pymatgen data_Hf2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19596892 _cell_length_b 3.19596892 _cell_length_c 6.54377194 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2RuRh _chemical_formula_sum 'Hf2 Ru1 Rh1' _cell_volume 66.83950902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75250177 1 Hf Hf1 1 0.00000000 0.00000000 0.24749828 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000005 1 " TcRhPt6,agm003763606,0.3691900661786584,197.3768883719879,178.78490489166742,0.4655770527063044,"# generated using pymatgen data_TcPt6Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88234351 _cell_length_b 3.88234351 _cell_length_c 7.77131807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPt6Rh _chemical_formula_sum 'Tc1 Pt6 Rh1' _cell_volume 117.13390013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Pt Pt1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.50000000 0.49999995 1 Pt Pt3 1 0.50000000 0.00000000 0.25372622 1 Pt Pt4 1 0.50000000 0.00000000 0.74627368 1 Pt Pt5 1 0.00000000 0.50000000 0.25372622 1 Pt Pt6 1 0.00000000 0.50000000 0.74627368 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " Be4AlCu,agm003204338,0.2514319432239952,612.9786422140697,490.3454327917715,0.0284320491499442,"# generated using pymatgen data_Be4AlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30532083 _cell_length_b 4.30532083 _cell_length_c 4.30532083 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4AlCu _chemical_formula_sum 'Be4 Al1 Cu1' _cell_volume 56.42889725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37504010 1.62495990 -0.37504010 1 Be Be1 1 -0.37504010 1.62495990 -0.87487970 1 Be Be2 1 -0.37504010 1.12512030 -0.37504010 1 Be Be3 1 -0.87487970 1.62495990 -0.37504010 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 Cu Cu5 1 -0.75000000 2.25000000 -0.75000000 1 " MnNb2Tc,agm001149840,0.210080002963334,302.33755376575255,282.6980342257228,0.0005535035397393,"# generated using pymatgen data_MnNb2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09622008 _cell_length_b 3.09622008 _cell_length_c 6.18731901 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb2Tc _chemical_formula_sum 'Mn1 Nb2 Tc1' _cell_volume 59.31522114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.75661767 1 Nb Nb2 1 0.00000000 0.00000000 0.24338223 1 Tc Tc3 1 0.50000000 0.50000000 0.49999995 1 " HCoNbRu2,agm001616441,0.3179475558464461,411.5717452263429,297.0000417607521,0.2487687542150271,"# generated using pymatgen data_NbCoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86917864 _cell_length_b 3.86917864 _cell_length_c 3.71155604 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoHRu2 _chemical_formula_sum 'Nb1 Co1 H1 Ru2' _cell_volume 55.56401078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999979 1 Co Co1 1 0.00000000 0.00000000 0.49999979 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " YZrRu2,agm003166162,0.1562472910582961,216.1385422928869,193.34592353423304,9.822683328313211e-10,"# generated using pymatgen data_YZrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65878354 _cell_length_b 4.65878354 _cell_length_c 3.28127908 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrRu2 _chemical_formula_sum 'Y1 Zr1 Ru2' _cell_volume 71.21774752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Zr Zr1 1 0.00000000 0.00000000 0.50000014 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " YRh2In,agm002323613,0.1299396887958901,194.12561993442503,173.12711004316785,6.8990014521957e-22,"# generated using pymatgen data_YInRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63258996 _cell_length_b 4.63258996 _cell_length_c 4.63258996 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YInRh2 _chemical_formula_sum 'Y1 In1 Rh2' _cell_volume 70.30020423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 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 " Sc2RuOs,agm003183824,0.4891693963248221,222.14574497914728,185.44205462028444,2.1083480383037547,"# generated using pymatgen data_Sc2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16667262 _cell_length_b 3.16667262 _cell_length_c 6.37881865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2OsRu _chemical_formula_sum 'Sc2 Os1 Ru1' _cell_volume 63.96561628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74928692 1 Sc Sc1 1 0.00000000 0.00000000 0.25071323 1 Os Os2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000005 1 " GaZr2Nb,agm001136782,0.977306890924584,173.99383684827316,146.7565437816511,10.481928084880426,"# generated using pymatgen data_Zr2NbGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46896033 _cell_length_b 3.46896033 _cell_length_c 6.28625566 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbGa _chemical_formula_sum 'Zr2 Nb1 Ga1' _cell_volume 75.64682541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74617707 1 Zr Zr1 1 0.00000000 0.00000000 0.25382265 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.49999989 1 " V2Mo3Ta,agm003430187,0.3566076783891828,284.5636544818958,246.40856141662505,0.5070856051906638,"# generated using pymatgen data_TaV2Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09502520 _cell_length_b 3.09502520 _cell_length_c 9.27853580 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV2Mo3 _chemical_formula_sum 'Ta1 V2 Mo3' _cell_volume 88.88077362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 V V1 1 0.50000000 0.50000000 0.83731475 1 V V2 1 0.50000000 0.50000000 0.16268518 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 0.00000000 0.00000000 0.67696691 1 Mo Mo5 1 0.00000000 0.00000000 0.32303302 1 " Nb2MoRe,agm002166654,0.2482048715416398,273.69585728716925,253.03061175049345,0.0120859906614347,"# generated using pymatgen data_Nb2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49921291 _cell_length_b 4.49921291 _cell_length_c 4.49921291 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReMo _chemical_formula_sum 'Nb2 Re1 Mo1' _cell_volume 64.40130062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " TiMoRe,agm001259749,0.2685395274917831,296.6060209846664,262.0283995529523,0.0371995682295702,"# generated using pymatgen data_TiReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34420144 _cell_length_b 4.34419993 _cell_length_c 2.74053514 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReMo _chemical_formula_sum 'Ti1 Re1 Mo1' _cell_volume 44.79047985 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32842186 1 Re Re1 1 0.33333351 0.66666701 0.67616704 1 Mo Mo2 1 0.00000000 0.00000000 0.99541221 1 " RuRe,agm002236349,0.5032943605486688,258.26434440150774,241.1874444616934,3.070219678108572,"# generated using pymatgen data_ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72534835 _cell_length_b 2.72534740 _cell_length_c 4.32906323 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReRu _chemical_formula_sum 'Re1 Ru1' _cell_volume 27.84635790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ru Ru1 1 0.66666672 0.33333345 0.50000006 1 " S2ScY,agm003161736,0.6447633340941806,232.1829533467714,195.04197733411652,5.66817504052043,"# generated using pymatgen data_YScS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47570378 _cell_length_b 6.47570478 _cell_length_c 6.47570378 _cell_angle_alpha 33.75870961 _cell_angle_beta 33.75866440 _cell_angle_gamma 33.75870961 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScS2 _chemical_formula_sum 'Y1 Sc1 S2' _cell_volume 74.71766831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 0.50000004 0.50000004 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.25569255 0.25569255 0.25569255 1 S S3 1 0.74430755 0.74430755 0.74430755 1 " BMn2,agm003295924,0.4344629164668916,439.0416387968887,389.6119622365512,2.58248879085049,"# generated using pymatgen data_Mn2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08532847 _cell_length_b 4.08532847 _cell_length_c 4.08532847 _cell_angle_alpha 120.35228140 _cell_angle_beta 75.67969673 _cell_angle_gamma 75.67969673 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2B _chemical_formula_sum 'Mn4 B2' _cell_volume 51.04552416 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.50000000 0.84153720 0.65846280 1 Mn Mn1 1 0.50000000 0.15846280 -0.65846280 1 Mn Mn2 1 0.18307440 0.65846280 0.15846280 1 Mn Mn3 1 -0.18307440 0.34153720 -0.15846280 1 B B4 1 0.00000000 0.75000000 0.75000000 1 B B5 1 0.00000000 0.25000000 0.25000000 1 " HCrRe2Rh,subst530738,0.7470900823281073,309.51166698817485,214.1346977706505,9.076284649319309,"# generated using pymatgen data_CrRe2HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85115814 _cell_length_b 3.85115814 _cell_length_c 3.78145364 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe2HRh _chemical_formula_sum 'Cr1 Re2 H1 Rh1' _cell_volume 56.08432332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 " TaTiV2,subst1279564,2.4777934026517108,165.79179699145897,99.15669798713864,21.66435599855176,"# generated using pymatgen data_TaTiV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11964917 _cell_length_b 3.11964917 _cell_length_c 6.19874805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiV2 _chemical_formula_sum 'Ta1 Ti1 V2' _cell_volume 60.32752360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74561913 1 V V1 1 0.00000000 0.00000000 0.25438087 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " VMo2W,agm001100392,0.2440544824784758,307.1363139865417,280.7395612604302,0.0103210463017579,"# generated using pymatgen data_VMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37727544 _cell_length_b 4.37727544 _cell_length_c 4.37727544 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo2W _chemical_formula_sum 'V1 Mo2 W1' _cell_volume 59.30572636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " ScRh3In2,agm003434549,0.1532518424057953,204.34162739879312,176.01085913767804,1.8280945603807746e-10,"# generated using pymatgen data_ScIn2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51321694 _cell_length_b 4.51321536 _cell_length_c 5.48902409 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScIn2Rh3 _chemical_formula_sum 'Sc1 In2 Rh3' _cell_volume 96.82733641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.66666672 0.33333345 0.32592461 1 In In2 1 0.33333351 0.66666701 0.67407506 1 Rh Rh3 1 0.00000000 0.00000000 0.49999984 1 Rh Rh4 1 0.66666672 0.33333345 0.82842681 1 Rh Rh5 1 0.33333351 0.66666701 0.17157286 1 " Be4ScPt,agm003199459,1.1364707630784734,399.6450170939764,231.68443516004004,21.231138614611908,"# generated using pymatgen data_ScBe4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50496975 _cell_length_b 4.50496975 _cell_length_c 4.50496975 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBe4Pt _chemical_formula_sum 'Sc1 Be4 Pt1' _cell_volume 64.64882533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37530930 1.62469070 -0.37530930 1 Be Be2 1 -0.37530930 1.62469070 -0.87407210 1 Be Be3 1 -0.37530930 1.12592790 -0.37530930 1 Be Be4 1 -0.87407210 1.62469070 -0.37530930 1 Pt Pt5 1 -0.75000000 2.25000000 -0.75000000 1 " CuNbPt2,agm002267568,0.2247852181562047,216.940100308232,193.615990585532,0.0016592156780245,"# generated using pymatgen data_NbCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73650300 _cell_length_b 4.73650300 _cell_length_c 4.73650300 _cell_angle_alpha 70.90530324 _cell_angle_beta 48.42765332 _cell_angle_gamma 48.42765332 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCuPt2 _chemical_formula_sum 'Nb1 Cu1 Pt2' _cell_volume 58.24332276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 0.49999985 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.50000000 0.74999995 0.24999995 1 Pt Pt3 1 0.50000000 0.24999995 -0.25000005 1 " Ni6InSb,agm003771988,0.1689962024632913,229.2257125850653,205.2848004076477,1.6299515381994273e-07,"# generated using pymatgen data_InNi6Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23654450 _cell_length_b 5.23654267 _cell_length_c 4.18606749 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural InNi6Sb _chemical_formula_sum 'In1 Ni6 Sb1' _cell_volume 99.40912549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999987 1 Ni Ni1 1 0.98353995 0.49177010 0.00000000 1 Ni Ni2 1 0.50823013 0.01646026 0.00000000 1 Ni Ni3 1 0.50823025 0.49177010 0.00000000 1 Ni Ni4 1 0.34619616 0.17309812 0.49999987 1 Ni Ni5 1 0.82690211 0.65380422 0.49999987 1 Ni Ni6 1 0.82690196 0.17309812 0.49999987 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 " TiTcRuTa,agm001291318,0.132802943018476,304.8327582598004,273.5925272285049,3.4219791441644174e-19,"# generated using pymatgen data_TaTiTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38961194 _cell_length_b 4.38961194 _cell_length_c 4.38961194 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiTcRu _chemical_formula_sum 'Ta1 Ti1 Tc1 Ru1' _cell_volume 59.80856577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " PRhPd,agm001240301,0.3607945556520908,261.20036154167593,189.76928706706917,0.4240221652182042,"# generated using pymatgen data_PPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92741814 _cell_length_b 3.92741814 _cell_length_c 3.92741814 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PPdRh _chemical_formula_sum 'P1 Pd1 Rh1' _cell_volume 42.83575505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 -0.75000000 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 " Ti2ZrTc3,agm003436026,0.4627797760511178,267.8173751473148,243.00485904051527,2.1718093054262018,"# generated using pymatgen data_ZrTi2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13147863 _cell_length_b 3.13147863 _cell_length_c 9.38969482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Tc3 _chemical_formula_sum 'Zr1 Ti2 Tc3' _cell_volume 92.07683474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Ti Ti1 1 0.50000000 0.50000000 0.83859374 1 Ti Ti2 1 0.50000000 0.50000000 0.16140636 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.67886003 1 Tc Tc5 1 0.00000000 0.00000000 0.32114007 1 " LuOs2,agm002159568,0.8624875733071423,155.46153590332025,143.74797007239007,8.161562612353794,"# generated using pymatgen data_LuOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24676341 _cell_length_b 5.24676341 _cell_length_c 5.24676341 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuOs2 _chemical_formula_sum 'Lu2 Os4' _cell_volume 102.13143756 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.00000000 1.00000000 1 Lu Lu1 1 0.75000000 0.75000000 0.75000000 1 Os Os2 1 0.37500000 0.37500000 0.87500000 1 Os Os3 1 0.87500000 0.37500000 0.37500000 1 Os Os4 1 0.37500000 0.87500000 0.37500000 1 Os Os5 1 0.37500000 0.37500000 0.37500000 1 " ZnGa2Hf,agm001232423,0.2899031019792606,203.00584915674105,180.7004572205359,0.062102562510465,"# generated using pymatgen data_HfZnGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01215333 _cell_length_b 4.01215333 _cell_length_c 3.95424191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZnGa2 _chemical_formula_sum 'Hf1 Zn1 Ga2' _cell_volume 63.65291225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Zn Zn1 1 0.00000000 0.00000000 0.49999980 1 Ga Ga2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.50000000 0.00000000 1 " ScZnGaY,agm001317946,0.2454109630965596,207.25380764442951,171.63739531038655,0.0068886504332201,"# generated using pymatgen data_YScZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83284131 _cell_length_b 4.83284131 _cell_length_c 4.83284131 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScZnGa _chemical_formula_sum 'Y1 Sc1 Zn1 Ga1' _cell_volume 79.81648673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 -0.25000000 0.75000000 -0.25000000 1 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn2 1 -0.50000000 1.50000000 -0.50000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " Ti2NbSn,agm001115359,0.4121643474364831,260.7735634448663,233.8345354797987,1.1778040275455386,"# generated using pymatgen data_Ti2NbSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39912641 _cell_length_b 3.39912641 _cell_length_c 6.11760154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbSn _chemical_formula_sum 'Ti2 Nb1 Sn1' _cell_volume 70.68313722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76625233 1 Ti Ti1 1 0.00000000 0.00000000 0.23374750 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Sn Sn3 1 0.50000000 0.50000000 0.49999989 1 " VMoW,agm001271468,0.2241644873460101,307.63501418854526,265.929512156219,0.0021575458533369,"# generated using pymatgen data_VMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34330290 _cell_length_b 4.34330138 _cell_length_c 2.68782260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoW _chemical_formula_sum 'V1 Mo1 W1' _cell_volume 43.91079159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00621175 1 Mo Mo1 1 0.66666672 0.33333345 0.33162014 1 W W2 1 0.33333351 0.66666701 0.66216908 1 " Hf2ReOs,agm002685805,0.2717136458488491,202.3624495899507,192.3769309466998,0.0315839874478006,"# generated using pymatgen data_Hf2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56967902 _cell_length_b 4.56967902 _cell_length_c 4.56967902 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ReOs _chemical_formula_sum 'Hf2 Re1 Os1' _cell_volume 67.47487503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Hf Hf1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " GaNbOs2,agm001136770,0.3277483567639156,220.94021332376357,198.8301186912572,0.2152445038957984,"# generated using pymatgen data_NbGaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12550898 _cell_length_b 3.12550898 _cell_length_c 6.03104151 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaOs2 _chemical_formula_sum 'Nb1 Ga1 Os2' _cell_volume 58.91607681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Ga Ga1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.75690377 1 Os Os3 1 0.00000000 0.00000000 0.24309607 1 " CuRh6Os,agm003774703,0.357694580200759,256.5634349875484,242.43418799701385,0.5091805524781479,"# generated using pymatgen data_CuOsRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76558850 _cell_length_b 3.76558850 _cell_length_c 7.53811698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuOsRh6 _chemical_formula_sum 'Cu1 Os1 Rh6' _cell_volume 106.88791144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 0.50000010 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 Rh Rh4 1 0.50000000 0.00000000 0.25221708 1 Rh Rh5 1 0.50000000 0.00000000 0.74778312 1 Rh Rh6 1 0.00000000 0.50000000 0.25221708 1 Rh Rh7 1 0.00000000 0.50000000 0.74778312 1 " Zr2NbRh,agm001149806,0.9425331356009796,158.6517973021447,127.08504727314929,8.555110028844636,"# generated using pymatgen data_Zr2NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29329731 _cell_length_b 3.29329731 _cell_length_c 6.76733408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbRh _chemical_formula_sum 'Zr2 Nb1 Rh1' _cell_volume 73.39720064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76188519 1 Zr Zr1 1 0.00000000 0.00000000 0.23811476 1 Nb Nb2 1 0.50000000 0.50000000 0.49999995 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " PdHf2Re,agm002179694,0.2755697621026243,182.79001577464751,167.79112929594217,0.0326527476365237,"# generated using pymatgen data_Hf2RePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60485389 _cell_length_b 4.60485389 _cell_length_c 4.60485389 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2RePd _chemical_formula_sum 'Hf2 Re1 Pd1' _cell_volume 69.04505266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Hf Hf1 1 0.25000000 0.25000000 0.25000000 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 " Nb2OsRu2V,subst744595,0.7038310088464738,220.43563329502925,193.0286719914249,7.051775246441801,"# generated using pymatgen data_Nb2VOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97998506 _cell_length_b 4.43733351 _cell_length_c 7.24527333 _cell_angle_alpha 67.75715285 _cell_angle_beta 90.00001420 _cell_angle_gamma 90.00001086 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VOsRu2 _chemical_formula_sum 'Nb2 V1 Os1 Ru2' _cell_volume 88.67649911 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000023 0.29806887 0.34399550 1 Nb Nb1 1 0.99999978 0.70192998 0.65600542 1 V V2 1 -0.00000001 0.00000199 0.00000003 1 Os Os3 1 0.50000001 0.50000118 1.00000032 1 Ru Ru4 1 0.50000018 0.81314495 0.30194773 1 Ru Ru5 1 0.49999981 0.18685402 0.69805200 1 " VTcTa,agm001839763,0.1865647312185227,307.00948495403736,275.4968206605669,1.6480812699156498e-05,"# generated using pymatgen data_TaVTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15823564 _cell_length_b 5.15823564 _cell_length_c 5.15823564 _cell_angle_alpha 49.93103901 _cell_angle_beta 34.72912284 _cell_angle_gamma 34.72912284 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVTc _chemical_formula_sum 'Ta1 V1 Tc1' _cell_volume 44.33081227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28211882 0.28211882 1 V V1 1 0.00000000 0.95660102 0.95660102 1 Tc Tc2 1 0.00000000 0.61127882 0.61127882 1 " HVNiRu2,agm001620095,0.3430318167763014,322.4257316663694,254.18859621751275,0.3946021628442615,"# generated using pymatgen data_VNiHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83626435 _cell_length_b 3.83626435 _cell_length_c 3.53040667 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNiHRu2 _chemical_formula_sum 'V1 Ni1 H1 Ru2' _cell_volume 51.95672721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " HMn2MoTc,subst1106009,0.990633799272626,279.93730028638447,208.17312750513628,15.302489064977635,"# generated using pymatgen data_Mn2TcMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71733367 _cell_length_b 3.71733367 _cell_length_c 3.78550554 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2TcMoH _chemical_formula_sum 'Mn2 Tc1 Mo1 H1' _cell_volume 52.31027190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 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 Tc Tc4 1 0.00000000 0.00000000 0.50000000 1 " NbTc4W,subst1766739,1.1204546818168868,189.573062505003,156.06181196027043,13.813233184471692,"# generated using pymatgen data_NbTc4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05921108 _cell_length_b 5.05921108 _cell_length_c 5.05921108 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc4W _chemical_formula_sum 'Nb1 Tc4 W1' _cell_volume 91.56582263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.62530346 0.62530246 0.12409261 1 Tc Tc2 1 0.62530346 0.12409261 0.62530246 1 Tc Tc3 1 0.62530346 0.62530246 0.62530246 1 Tc Tc4 1 0.12409361 0.62530246 0.62530246 1 W W5 1 0.25000000 0.25000000 0.25000000 1 " AlZr2In,agm003168911,0.3887825510627437,211.9954672475077,169.8169848422626,0.6131360984732822,"# generated using pymatgen data_Zr2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27314986 _cell_length_b 5.27314986 _cell_length_c 5.27314986 _cell_angle_alpha 70.78515133 _cell_angle_beta 48.35175189 _cell_angle_gamma 48.35175189 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlIn _chemical_formula_sum 'Zr2 Al1 In1' _cell_volume 80.19115299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999990 -0.25000010 1 Zr Zr1 1 -0.50000000 0.74999990 0.24999990 1 Al Al2 1 0.00000000 0.49999980 0.49999980 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " TiV4Mo,agm001186375,0.839373867296151,244.0654959199096,200.58844618988084,10.864438247434723,"# generated using pymatgen data_TiV4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92052216 _cell_length_b 4.92052216 _cell_length_c 4.92052216 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV4Mo _chemical_formula_sum 'Ti1 V4 Mo1' _cell_volume 84.24004285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 -0.87539810 1.62513270 -0.37486730 1 V V2 1 -0.37486730 1.12460190 -0.37486730 1 V V3 1 -0.37486730 1.62513270 -0.87539810 1 V V4 1 -0.37486730 1.62513270 -0.37486730 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " AlVNb6,agm003768561,0.718920867470947,225.0632261397126,201.6222194697183,7.750489056703246,"# generated using pymatgen data_Nb6AlV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12753347 _cell_length_b 5.12753347 _cell_length_c 5.12753347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6AlV _chemical_formula_sum 'Nb6 Al1 V1' _cell_volume 134.81105635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75469250 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.24530750 1 Nb Nb2 1 0.00000000 0.24530750 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.75469250 1 Nb Nb4 1 0.24530750 0.50000000 0.00000000 1 Nb Nb5 1 0.00000000 0.75469250 0.50000000 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 V V7 1 0.00000000 0.00000000 0.00000000 1 " FeHf2Re,agm001153759,0.2693619974237726,214.199551392044,193.77975072671805,0.0285814585482987,"# generated using pymatgen data_Hf2FeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17610679 _cell_length_b 3.17610679 _cell_length_c 6.36505457 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2FeRe _chemical_formula_sum 'Hf2 Fe1 Re1' _cell_volume 64.20847032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75738001 1 Hf Hf1 1 0.00000000 0.00000000 0.24262029 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.50000010 1 " FeTcHf2,agm001155914,0.2552019987689273,240.59494001599668,218.5404637107697,0.015704502805957,"# generated using pymatgen data_Hf2FeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16602702 _cell_length_b 3.16602702 _cell_length_c 6.33647698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2FeTc _chemical_formula_sum 'Hf2 Fe1 Tc1' _cell_volume 63.51511597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75573922 1 Hf Hf1 1 0.00000000 0.00000000 0.24426068 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.49999995 1 " Be4TcRe,agm003195943,0.4969765207729015,390.4361041648716,284.6145342378525,3.4577923836709568,"# generated using pymatgen data_Be4ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33581053 _cell_length_b 4.33581053 _cell_length_c 4.33581053 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4ReTc _chemical_formula_sum 'Be4 Re1 Tc1' _cell_volume 57.63627293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.62416790 1.37583230 -0.12749650 1 Be Be1 1 -0.62416790 1.87250370 -0.62416790 1 Be Be2 1 -0.12749650 1.37583230 -0.62416790 1 Be Be3 1 -0.62416790 1.37583230 -0.62416790 1 Re Re4 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " Si2ZrRu2,agm002186733,0.473160295133886,240.13150326442516,166.50097855023049,1.6469112040861469,"# generated using pymatgen data_Zr(SiRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47426281 _cell_length_b 5.47426281 _cell_length_c 5.47426281 _cell_angle_alpha 63.12735610 _cell_angle_beta 43.44753095 _cell_angle_gamma 43.44753095 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(SiRu)2 _chemical_formula_sum 'Zr1 Si2 Ru2' _cell_volume 76.59847069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.37405710 0.37405710 1 Si Si2 1 0.00000000 0.62594312 0.62594312 1 Ru Ru3 1 -0.50000000 0.75000004 0.25000004 1 Ru Ru4 1 0.50000000 0.25000004 -0.24999996 1 " Ga2RuPt,agm001118456,0.4392778173362187,159.0038904959526,106.61693218425056,0.7482136606815689,"# generated using pymatgen data_Ga2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06748576 _cell_length_b 3.06748576 _cell_length_c 5.91202358 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2RuPt _chemical_formula_sum 'Ga2 Ru1 Pt1' _cell_volume 55.62900185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76386997 1 Ga Ga1 1 0.00000000 0.00000000 0.23613003 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " LiScSn2,agm001212472,0.4296020065182975,201.24059847037324,160.42013657134302,1.0060872594234092,"# generated using pymatgen data_LiScSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46394419 _cell_length_b 4.46394419 _cell_length_c 4.16504742 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScSn2 _chemical_formula_sum 'Li1 Sc1 Sn2' _cell_volume 82.99605752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Sc Sc1 1 0.50000000 0.50000000 0.49999989 1 Sn Sn2 1 0.50000000 0.00000000 0.00000000 1 Sn Sn3 1 0.00000000 0.50000000 0.00000000 1 " Ti3Zr,agm002190826,1.0781298334379767,208.9733414462449,184.4781531569525,15.34441015366228,"# generated using pymatgen data_ZrTi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10110169 _cell_length_b 5.10110169 _cell_length_c 5.10110169 _cell_angle_alpha 70.42972179 _cell_angle_beta 48.12702411 _cell_angle_gamma 48.12702411 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi3 _chemical_formula_sum 'Zr1 Ti3' _cell_volume 72.12028713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.50000000 0.74999965 0.24999965 1 Ti Ti2 1 0.50000000 0.24999965 0.74999965 1 Ti Ti3 1 0.00000000 0.49999975 0.49999975 1 " SiYRu,agm002188527,0.3953823502276991,246.70695382931345,188.2380632720983,0.7512497173156162,"# generated using pymatgen data_YSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16606664 _cell_length_b 4.16606664 _cell_length_c 6.47530904 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSiRu _chemical_formula_sum 'Y2 Si2 Ru2' _cell_volume 112.38618399 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32150392 1 Y Y1 1 0.50000000 0.00000000 0.67849634 1 Si Si2 1 0.00000000 0.50000000 0.81085648 1 Si Si3 1 0.50000000 0.00000000 0.18914378 1 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 Ru Ru5 1 0.50000000 0.50000000 0.00000000 1 " Ir6La4Tc2,subst604011,0.4411460384722947,176.62845680922146,154.5743026063044,1.1047791115841856,"# generated using pymatgen data_La2TcIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52365605 _cell_length_b 5.52365605 _cell_length_c 8.47440023 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2TcIr3 _chemical_formula_sum 'La4 Tc2 Ir6' _cell_volume 223.91998605 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43179629 1 La La1 1 0.66666700 0.33333300 0.56820371 1 La La2 1 0.66666700 0.33333300 0.93179529 1 La La3 1 0.33333300 0.66666700 0.06820371 1 Tc Tc4 1 1.00000000 0.00000000 0.50000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 Ir Ir6 1 0.83300863 0.16699137 0.25000000 1 Ir Ir7 1 0.83300863 0.66601626 0.25000000 1 Ir Ir8 1 0.33398374 0.16699137 0.25000000 1 Ir Ir9 1 0.16699137 0.83300863 0.75000000 1 Ir Ir10 1 0.16699137 0.33398374 0.75000000 1 Ir Ir11 1 0.66601626 0.83300863 0.75000000 1 " TcRe,agm003190846,0.7236387789041688,230.9007028736174,212.79555901935908,8.299293267659184,"# generated using pymatgen data_ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73738449 _cell_length_b 2.73738353 _cell_length_c 8.81125742 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc _chemical_formula_sum 'Re2 Tc2' _cell_volume 57.17944316 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87144424 1 Re Re1 1 0.66666672 0.33333345 0.12855592 1 Tc Tc2 1 0.33333351 0.66666701 0.37430826 1 Tc Tc3 1 0.66666672 0.33333345 0.62569192 1 " AlTi3Tc2,agm003436027,0.3501032776938705,294.6056460190886,260.9019469033024,0.4706756357747244,"# generated using pymatgen data_Ti3AlTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13521250 _cell_length_b 3.13521250 _cell_length_c 9.12058712 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AlTc2 _chemical_formula_sum 'Ti3 Al1 Tc2' _cell_volume 89.65133493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67961552 1 Ti Ti2 1 0.00000000 0.00000000 0.32038465 1 Al Al3 1 0.50000000 0.50000000 0.50000007 1 Tc Tc4 1 0.50000000 0.50000000 0.82945181 1 Tc Tc5 1 0.50000000 0.50000000 0.17054836 1 " Hf4Tc8,subst912849,1.015358783490373,206.56710651265004,179.25987436223437,13.604460291357187,"# generated using pymatgen data_HfTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15411770 _cell_length_b 5.15411770 _cell_length_c 8.58130609 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2 _chemical_formula_sum 'Hf4 Tc8' _cell_volume 197.42070052 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43701362 1 Hf Hf1 1 0.66666700 0.33333300 0.56298638 1 Hf Hf2 1 0.66666700 0.33333300 0.93701362 1 Hf Hf3 1 0.33333300 0.66666700 0.06298638 1 Tc Tc4 1 0.00000000 0.00000000 0.50000000 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 Tc Tc6 1 0.82796612 0.17203388 0.25000000 1 Tc Tc7 1 0.82796612 0.65593224 0.25000000 1 Tc Tc8 1 0.34406776 0.17203388 0.25000000 1 Tc Tc9 1 0.17203388 0.82796612 0.75000000 1 Tc Tc10 1 0.17203388 0.34406776 0.75000000 1 Tc Tc11 1 0.65593224 0.82796612 0.75000000 1 " NbHfTa,agm001271506,1.2738916986500717,152.56381006590155,127.26907737155956,13.402582759992796,"# generated using pymatgen data_HfTaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68643357 _cell_length_b 4.68643194 _cell_length_c 2.95682091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNb _chemical_formula_sum 'Hf1 Ta1 Nb1' _cell_volume 56.23936147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35021286 1 Ta Ta1 1 0.66666672 0.33333345 0.94867482 1 Nb Nb2 1 0.33333351 0.66666701 0.70111248 1 " MoTcRuIr,agm005213133,0.6828871848052527,232.8085548164746,221.59211183560976,7.4767385125533234,"# generated using pymatgen data_TcMoIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71119765 _cell_length_b 4.71119765 _cell_length_c 4.71119765 _cell_angle_alpha 70.25013918 _cell_angle_beta 48.01336684 _cell_angle_gamma 48.01336684 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoIrRu _chemical_formula_sum 'Tc1 Mo1 Ir1 Ru1' _cell_volume 56.62487638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 0.50000015 1 Mo Mo1 1 0.50000000 0.25000020 0.75000020 1 Ir Ir2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.75000020 0.25000020 1 " Nb2TcRe,agm001216898,0.2002550741147949,281.53894866649546,266.97545835154915,0.0001505838410638,"# generated using pymatgen data_Nb2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47235811 _cell_length_b 4.47235811 _cell_length_c 3.16350015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReTc _chemical_formula_sum 'Nb2 Re1 Tc1' _cell_volume 63.27628903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 " TaPt,agm003272524,0.3417989569940758,184.93355894384743,172.313450327589,0.2599478266203114,"# generated using pymatgen data_TaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78952167 _cell_length_b 2.78952167 _cell_length_c 4.07662928 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPt _chemical_formula_sum 'Ta1 Pt1' _cell_volume 31.72201009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 " Sc2NiPd,agm001223044,0.3748865299622644,181.41454771963396,141.49424183533418,0.4075830606268109,"# generated using pymatgen data_Sc2NiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55572045 _cell_length_b 4.55572045 _cell_length_c 3.16460843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiPd _chemical_formula_sum 'Sc2 Ni1 Pd1' _cell_volume 65.68014695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.49999986 1 Pd Pd3 1 0.50000000 0.50000000 0.49999986 1 " Tc2WIr,agm003181442,0.6482745083236847,222.1086906582256,205.01430048788825,6.030620188240927,"# generated using pymatgen data_Tc2IrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74074203 _cell_length_b 4.74074203 _cell_length_c 4.74074203 _cell_angle_alpha 70.22605852 _cell_angle_beta 47.99812055 _cell_angle_gamma 47.99812055 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2IrW _chemical_formula_sum 'Tc2 Ir1 W1' _cell_volume 57.67092554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.25000020 0.75000020 1 Ir Ir2 1 0.50000000 0.75000020 0.25000020 1 W W3 1 0.00000000 0.50000015 0.50000015 1 " Mo2Os2,subst1138373,1.0306772338923484,194.98827059213093,168.8196869024422,13.122688021661848,"# generated using pymatgen data_MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74224985 _cell_length_b 4.78276058 _cell_length_c 4.45993147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs _chemical_formula_sum 'Mo2 Os2' _cell_volume 58.49434033 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58571836 0.00000000 1 Mo Mo1 1 0.50000000 0.41428164 0.50000000 1 Os Os2 1 0.00000000 0.92040186 0.50000000 1 Os Os3 1 0.50000000 0.07959814 0.00000000 1 " Re6W2Y4,subst192662,0.391505319651283,186.3092487867104,166.42627904737955,0.6258041880151313,"# generated using pymatgen data_Y2Re3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43165989 _cell_length_b 5.43165989 _cell_length_c 8.70586669 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Re3W _chemical_formula_sum 'Y4 Re6 W2' _cell_volume 222.43738523 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43729487 1 Y Y1 1 0.66666700 0.33333300 0.93729487 1 Y Y2 1 0.66666700 0.33333300 0.56270513 1 Y Y3 1 0.33333300 0.66666700 0.06270513 1 Re Re4 1 0.65870018 0.82935009 0.75000000 1 Re Re5 1 0.34129982 0.17064991 0.25000000 1 Re Re6 1 0.82935009 0.17064991 0.25000000 1 Re Re7 1 0.17064991 0.34129982 0.75000000 1 Re Re8 1 0.17064991 0.82935009 0.75000000 1 Re Re9 1 0.82935009 0.65870018 0.25000000 1 W W10 1 0.00000000 0.00000000 0.50000000 1 W W11 1 0.00000000 0.00000000 0.00000000 1 " ScNi4Sn,agm003202502,0.5641061446391089,183.60447449821152,133.31037256459106,2.582163285565464,"# generated using pymatgen data_ScNi4Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81646362 _cell_length_b 4.81646362 _cell_length_c 4.81646362 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNi4Sn _chemical_formula_sum 'Sc1 Ni4 Sn1' _cell_volume 79.00777917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.37499450 1.62500550 -0.87501650 1 Ni Ni2 1 -0.37499450 1.62500550 -0.37499450 1 Ni Ni3 1 -0.37499450 1.12498350 -0.37499450 1 Ni Ni4 1 -0.87501650 1.62500550 -0.37499450 1 Sn Sn5 1 -0.75000000 2.25000000 -0.75000000 1 " CClY2,agm005107553,0.2828303450251854,371.4839186900544,288.2017982476984,0.0757389016082926,"# generated using pymatgen data_Y2CCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04503968 _cell_length_b 7.04504029 _cell_length_c 7.04503968 _cell_angle_alpha 29.55406219 _cell_angle_beta 29.55403346 _cell_angle_gamma 29.55406219 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CCl _chemical_formula_sum 'Y2 C1 Cl1' _cell_volume 75.30372846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93673326 0.93673326 0.93673326 1 Y Y1 1 0.73031911 0.73031911 0.73031911 1 C C2 1 0.33165907 0.33165907 0.33165907 1 Cl Cl3 1 0.50130062 0.50130062 0.50130062 1 " ZrCdAu2,agm002753458,0.4343715214594925,127.2459861308812,92.82581444974774,0.6159114909018412,"# generated using pymatgen data_ZrCdAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71621614 _cell_length_b 4.71621614 _cell_length_c 4.71621614 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCdAu2 _chemical_formula_sum 'Zr1 Cd1 Au2' _cell_volume 74.17646012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 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 " NbMo2Ta,agm002713570,0.2940801921528103,266.18703232368745,242.5302413711883,0.0967625564165215,"# generated using pymatgen data_TaNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51760634 _cell_length_b 4.51760634 _cell_length_c 4.51760634 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMo2 _chemical_formula_sum 'Ta1 Nb1 Mo2' _cell_volume 65.19437928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " Al5NiY,agm002249208,0.2754169976812212,311.3138687957534,272.3851313628927,0.0526749256001225,"# generated using pymatgen data_YAl5Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18250288 _cell_length_b 4.18250288 _cell_length_c 6.78315390 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl5Ni _chemical_formula_sum 'Y1 Al5 Ni1' _cell_volume 118.65995196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.69305392 1 Al Al3 1 0.00000000 0.50000000 0.30694614 1 Al Al4 1 0.50000000 0.00000000 0.30694614 1 Al Al5 1 0.00000000 0.50000000 0.69305392 1 Ni Ni6 1 0.00000000 0.00000000 0.50000000 1 " CAlHf2,agm003616316,0.2709992979877422,361.675996297512,224.68321735613603,0.035770669448738,"# generated using pymatgen data_Hf2AlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37070218 _cell_length_b 7.37070120 _cell_length_c 7.37070218 _cell_angle_alpha 25.42375646 _cell_angle_beta 25.42380806 _cell_angle_gamma 25.42375646 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2AlC _chemical_formula_sum 'Hf2 Al1 C1' _cell_volume 64.96237129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27521936 0.27521936 0.27521936 1 Hf Hf1 1 0.72478016 0.72478016 0.72478016 1 Al Al2 1 0.49999976 0.49999976 0.49999976 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " Ti2RuRe,agm002744723,0.3411575460830127,295.3093972139276,267.08548639047643,0.3973173458960542,"# generated using pymatgen data_Ti2ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33703561 _cell_length_b 4.33703561 _cell_length_c 4.33703561 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReRu _chemical_formula_sum 'Ti2 Re1 Ru1' _cell_volume 57.68514203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Al3CuY,agm003715925,0.2079386365171241,286.6359011515325,218.1376902724615,0.0003325975802076,"# generated using pymatgen data_YAl3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02452866 _cell_length_b 6.02452866 _cell_length_c 6.02452866 _cell_angle_alpha 57.67574447 _cell_angle_beta 39.88303334 _cell_angle_gamma 39.88303334 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl3Cu _chemical_formula_sum 'Y1 Al3 Cu1' _cell_volume 89.12324705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01189812 0.01189812 1 Al Al1 1 -0.50000000 0.75937903 0.25937903 1 Al Al2 1 0.50000000 0.25937903 -0.24062097 1 Al Al3 1 0.00000000 0.42038987 0.42038987 1 Cu Cu4 1 0.00000000 0.63923888 0.63923888 1 " Hf4Ti4,subst913994,0.699345446798307,203.70146137133997,164.1755427153447,5.9183106042979645,"# generated using pymatgen data_HfTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00482980 _cell_length_b 11.04624584 _cell_length_c 4.63428523 _cell_angle_alpha 89.99997531 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi _chemical_formula_sum 'Hf4 Ti4' _cell_volume 153.82160637 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17585300 0.24999995 1 Hf Hf1 1 0.00000000 0.82414700 0.75000005 1 Hf Hf2 1 0.50000000 0.67584698 0.25000008 1 Hf Hf3 1 0.50000000 0.32415302 0.74999992 1 Ti Ti4 1 0.00000000 0.43769686 0.24999986 1 Ti Ti5 1 0.00000000 0.56230314 0.75000014 1 Ti Ti6 1 0.50000000 0.93768413 0.24999994 1 Ti Ti7 1 0.50000000 0.06231587 0.75000006 1 " Ti2VPb,agm001116935,0.7241404066843823,231.90094245107977,200.1316344497162,7.838896348880474,"# generated using pymatgen data_Ti2VPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32411871 _cell_length_b 3.32411871 _cell_length_c 6.18438325 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VPb _chemical_formula_sum 'Ti2 V1 Pb1' _cell_volume 68.33598284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78164248 1 Ti Ti1 1 0.00000000 0.00000000 0.21835752 1 V V2 1 0.50000000 0.50000000 0.00000000 1 Pb Pb3 1 0.50000000 0.50000000 0.50000000 1 " Rh6PdOs,agm003774975,0.3676570614396101,256.6155854700623,243.92579918281757,0.6176080651329174,"# generated using pymatgen data_OsPdRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79576483 _cell_length_b 3.79576483 _cell_length_c 7.59460044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPdRh6 _chemical_formula_sum 'Os1 Pd1 Rh6' _cell_volume 109.42171701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.25647825 1 Rh Rh5 1 0.50000000 0.00000000 0.74352175 1 Rh Rh6 1 0.00000000 0.50000000 0.25647825 1 Rh Rh7 1 0.00000000 0.50000000 0.74352175 1 " VMo,agm001191716,0.3389653206702482,313.1259945455534,275.9113884691686,0.390729355345571,"# generated using pymatgen data_VMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03733906 _cell_length_b 3.03733906 _cell_length_c 3.03733906 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo _chemical_formula_sum 'V1 Mo1' _cell_volume 28.02075455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000000 1 " Nb4TaTi,subst1279462,0.760606897303474,195.97743863722917,167.25694104872684,7.343469568319037,"# generated using pymatgen data_TaTiNb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35591490 _cell_length_b 5.35591490 _cell_length_c 5.35591490 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNb4 _chemical_formula_sum 'Ta1 Ti1 Nb4' _cell_volume 108.63906145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62499664 0.62499564 0.12501107 1 Nb Nb1 1 0.62499664 0.12501107 0.62499564 1 Nb Nb2 1 0.62499664 0.62499564 0.62499564 1 Nb Nb3 1 0.12501207 0.62499564 0.62499564 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Ta Ta5 1 0.25000000 0.25000000 0.25000000 1 " BeSiRuRh,agm001304854,0.1676180152513708,390.7419769974884,316.9846474895488,1.6142450306937986e-07,"# generated using pymatgen data_BeSiRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00861886 _cell_length_b 4.00861886 _cell_length_c 4.00861886 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiRuRh _chemical_formula_sum 'Be1 Si1 Ru1 Rh1' _cell_volume 45.54799847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " BeTaPt2,agm003186342,0.2778526464681801,220.09982818713945,171.27070905225784,0.036752888697203,"# generated using pymatgen data_TaBePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78421773 _cell_length_b 2.78421773 _cell_length_c 6.96018515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBePt2 _chemical_formula_sum 'Ta1 Be1 Pt2' _cell_volume 53.95443899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.50000000 0.50000000 0.50000008 1 Pt Pt2 1 0.00000000 0.00000000 0.70765584 1 Pt Pt3 1 0.00000000 0.00000000 0.29234436 1 " S2CaY,agm003615701,0.3057660060792822,269.58713102335446,229.99327380378023,0.1348599034599223,"# generated using pymatgen data_CaYS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83952309 _cell_length_b 6.83952179 _cell_length_c 6.83952309 _cell_angle_alpha 32.97324211 _cell_angle_beta 32.97329905 _cell_angle_gamma 32.97324211 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYS2 _chemical_formula_sum 'Ca1 Y1 S2' _cell_volume 84.33338405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 0.49999989 0.49999989 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.25136091 0.25136091 0.25136091 1 S S3 1 0.74863884 0.74863884 0.74863884 1 " Zr2RuRh,agm003192949,0.5442020945617833,189.68254345792155,167.35489292064292,2.8557512602383164,"# generated using pymatgen data_Zr2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21815362 _cell_length_b 3.21815362 _cell_length_c 6.59271594 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2RuRh _chemical_formula_sum 'Zr2 Ru1 Rh1' _cell_volume 68.27754659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24761022 1 Zr Zr1 1 0.00000000 0.00000000 0.75238987 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000005 1 " NbTa2Re,agm001146434,0.2935127025376276,244.0400022039284,220.09719926983905,0.0860886263628921,"# generated using pymatgen data_Ta2NbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19445654 _cell_length_b 3.19445654 _cell_length_c 6.53501474 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbRe _chemical_formula_sum 'Ta2 Nb1 Re1' _cell_volume 66.68690139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75913505 1 Ta Ta1 1 0.00000000 0.00000000 0.24086485 1 Nb Nb2 1 0.50000000 0.50000000 0.49999995 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Al6CaCu,agm002249334,0.2375436625482066,308.314121308892,227.20132589055072,0.0053610369108495,"# generated using pymatgen data_CaAl6Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16298947 _cell_length_b 4.16298947 _cell_length_c 8.55083033 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl6Cu _chemical_formula_sum 'Ca1 Al6 Cu1' _cell_volume 148.19000555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.50000000 0.00000000 0.66338347 1 Al Al2 1 0.00000000 0.50000000 0.66338347 1 Al Al3 1 0.50000000 0.50000000 0.14785342 1 Al Al4 1 0.50000000 0.50000000 0.85214653 1 Al Al5 1 0.00000000 0.50000000 0.33661649 1 Al Al6 1 0.50000000 0.00000000 0.33661649 1 Cu Cu7 1 0.00000000 0.00000000 0.49999995 1 " CAlVCr,agm003260621,0.2287724404302005,530.6317333024134,425.8216340981944,0.0051237974841454,"# generated using pymatgen data_AlVCrC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84673843 _cell_length_b 2.84673743 _cell_length_c 12.78982071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVCrC _chemical_formula_sum 'Al2 V2 Cr2 C2' _cell_volume 89.76148171 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74287050 1 Al Al1 1 0.66666672 0.33333345 0.25712959 1 V V2 1 0.66666672 0.33333345 0.91229557 1 V V3 1 0.33333351 0.66666701 0.08770450 1 Cr Cr4 1 0.33333351 0.66666701 0.41771978 1 Cr Cr5 1 0.66666672 0.33333345 0.58228029 1 C C6 1 0.00000000 0.00000000 0.50000004 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " O4Ti3,agm003257749,0.8304638827576644,358.2771509143771,285.85929165953473,15.172077628719167,"# generated using pymatgen data_Ti3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97565524 _cell_length_b 4.97565524 _cell_length_c 4.97565524 _cell_angle_alpha 71.21374778 _cell_angle_beta 48.62234537 _cell_angle_gamma 48.62234537 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3O4 _chemical_formula_sum 'Ti3 O4' _cell_volume 67.89892654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 -0.24999995 1 Ti Ti1 1 0.00000000 0.50000010 0.50000010 1 Ti Ti2 1 -0.50000000 0.75000005 0.25000005 1 O O3 1 -0.50000000 0.50000000 0.00000000 1 O O4 1 0.00000000 0.75759525 0.75759525 1 O O5 1 0.50000000 0.00000000 -0.50000000 1 O O6 1 0.00000000 0.24240490 0.24240490 1 " MgNiRuSn,agm001308774,0.154981638758445,220.1141116073656,177.7055780801962,4.728998986615761e-10,"# generated using pymatgen data_MgNiSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37680547 _cell_length_b 4.37680547 _cell_length_c 4.37680547 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNiSnRu _chemical_formula_sum 'Mg1 Ni1 Sn1 Ru1' _cell_volume 59.28662593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.75000000 2.25000000 -0.75000000 1 Sn Sn2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Mo6RuSi,subst61837,0.8577463042687153,234.1891685849725,207.07479796926395,11.662992834499748,"# generated using pymatgen data_SiMo6Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90439557 _cell_length_b 4.90439557 _cell_length_c 4.90439557 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMo6Ru _chemical_formula_sum 'Si1 Mo6 Ru1' _cell_volume 117.96589730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.50000000 0.75461966 1 Mo Mo2 1 0.50000000 0.24538034 0.00000000 1 Mo Mo3 1 0.75461966 0.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.24538034 1 Mo Mo5 1 0.50000000 0.75461966 0.00000000 1 Mo Mo6 1 0.24538034 0.00000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " Re8Y4,subst94859,0.6486929451678561,175.3035613732955,152.8735884435063,4.513329013462813,"# generated using pymatgen data_YRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37365274 _cell_length_b 5.37365274 _cell_length_c 8.76167519 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural YRe2 _chemical_formula_sum 'Y4 Re8' _cell_volume 219.10736526 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43793773 1 Y Y1 1 0.66666700 0.33333300 0.56206227 1 Y Y2 1 0.66666600 0.33333300 0.93793773 1 Y Y3 1 0.33333300 0.66666700 0.06206227 1 Re Re4 1 0.17052379 0.34104857 0.75000000 1 Re Re5 1 0.17052479 0.82947521 0.75000000 1 Re Re6 1 0.34104857 0.17052379 0.25000000 1 Re Re7 1 0.82947621 0.65895243 0.25000000 1 Re Re8 1 0.65895243 0.82947621 0.75000000 1 Re Re9 1 0.99999900 1.00000000 1.00000000 1 Re Re10 1 0.82947621 0.17052379 0.25000000 1 Re Re11 1 0.99999900 1.00000000 0.49999900 1 " MgAl4Ca,agm003204342,0.5726444804607093,258.77478916654314,214.50568766214693,4.357972793590368,"# generated using pymatgen data_CaMgAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51328775 _cell_length_b 5.51328775 _cell_length_c 5.51328775 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgAl4 _chemical_formula_sum 'Ca1 Mg1 Al4' _cell_volume 118.49962656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.37508740 1.62491260 -0.37508740 1 Al Al3 1 -0.37508740 1.62491260 -0.87473780 1 Al Al4 1 -0.37508740 1.12526220 -0.37508740 1 Al Al5 1 -0.87473780 1.62491260 -0.37508740 1 " Al5Cu,agm003195571,0.4015498307609537,316.7768668829575,259.6845684219003,1.132452482062536,"# generated using pymatgen data_Al5Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78736633 _cell_length_b 2.78736633 _cell_length_c 11.75797806 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al5Cu _chemical_formula_sum 'Al5 Cu1' _cell_volume 91.35256478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85686217 1 Al Al1 1 0.00000000 0.00000000 0.14313776 1 Al Al2 1 0.50000000 0.50000000 0.67771864 1 Al Al3 1 0.50000000 0.50000000 0.32228129 1 Al Al4 1 0.00000000 0.00000000 0.49999998 1 Cu Cu5 1 0.50000000 0.50000000 0.00000000 1 " NSc2Tl,agm003637762,0.2774747525319903,376.887839184285,250.3152288899548,0.052892801787968,"# generated using pymatgen data_Sc2TlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58504899 _cell_length_b 7.58504824 _cell_length_c 7.58504899 _cell_angle_alpha 24.78773036 _cell_angle_beta 24.78776961 _cell_angle_gamma 24.78773036 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlN _chemical_formula_sum 'Sc2 Tl1 N1' _cell_volume 67.46605331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27975527 0.27975527 0.27975527 1 Sc Sc1 1 0.72024521 0.72024521 0.72024521 1 Tl Tl2 1 0.50000024 0.50000024 0.50000024 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " Ti2ZnTc,agm001228530,0.3609981169408099,278.1292133673608,243.2481028704375,0.5449115749344766,"# generated using pymatgen data_Ti2ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27951535 _cell_length_b 4.27951535 _cell_length_c 3.19317750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnTc _chemical_formula_sum 'Ti2 Zn1 Tc1' _cell_volume 58.48065625 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.50000027 1 Tc Tc3 1 0.50000000 0.50000000 0.50000027 1 " SiRe,agm001418501,0.5663885502316093,268.0523278870932,202.40470768701056,3.9717546351040673,"# generated using pymatgen data_ReSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08805699 _cell_length_b 3.08805699 _cell_length_c 5.56809718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSi _chemical_formula_sum 'Re2 Si2' _cell_volume 53.09790915 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16684789 1 Re Re1 1 0.50000000 0.00000000 0.83315233 1 Si Si2 1 0.00000000 0.50000000 0.62561101 1 Si Si3 1 0.50000000 0.00000000 0.37438921 1 " AlVTcOs,agm001405703,0.3674507897577942,278.79571388656404,248.23337097018276,0.626657027258853,"# generated using pymatgen data_AlVTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23739357 _cell_length_b 4.23739357 _cell_length_c 4.23739357 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVTcOs _chemical_formula_sum 'Al1 V1 Tc1 Os1' _cell_volume 53.79989291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " HfTi,subst13165,0.783644152915401,171.55297733248864,124.93624795512224,5.887271741424924,"# generated using pymatgen data_HfTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05837786 _cell_length_b 3.05837785 _cell_length_c 4.77941555 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi _chemical_formula_sum 'Hf1 Ti1' _cell_volume 38.71575246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666700 0.33333300 0.50000000 1 Ti Ti1 1 0.33333300 0.66666700 0.00000000 1 " Mo8N4,subst8388,1.0019180179340317,360.97874878154033,246.94839913109212,18.54870609781444,"# generated using pymatgen data_Mo2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83257446 _cell_length_b 5.01528176 _cell_length_c 5.92213659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.99968022 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2N _chemical_formula_sum 'Mo8 N4' _cell_volume 143.53318155 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24590200 0.09200382 0.86710143 1 Mo Mo1 1 0.74590155 0.90799807 0.63290084 1 Mo Mo2 1 0.25409845 0.59200193 0.63290084 1 Mo Mo3 1 0.75409800 0.40799618 0.86710143 1 Mo Mo4 1 0.24590200 0.59200382 0.13289857 1 Mo Mo5 1 0.74590155 0.40799807 0.36709916 1 Mo Mo6 1 0.25409845 0.09200193 0.36709916 1 Mo Mo7 1 0.75409800 0.90799618 0.13289857 1 N N8 1 0.50000000 0.75000000 0.87969410 1 N N9 1 -0.00000000 0.25000000 0.62030868 1 N N10 1 0.50000000 0.25000000 0.12030590 1 N N11 1 -0.00000000 0.75000000 0.37969132 1 " RuOs,agm003189968,0.4570354600822334,261.71151951900123,248.63525391416067,2.09761171943512,"# generated using pymatgen data_OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71994651 _cell_length_b 2.71994556 _cell_length_c 8.51266011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRu _chemical_formula_sum 'Os2 Ru2' _cell_volume 54.54016517 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.62552781 1 Os Os1 1 0.66666672 0.33333345 0.37447228 1 Ru Ru2 1 0.33333351 0.66666701 0.12474065 1 Ru Ru3 1 0.66666672 0.33333345 0.87525942 1 " TcPt2,agm003160525,0.3900319656762785,243.1384867123009,223.04398719822711,0.8197914946762268,"# generated using pymatgen data_TcPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24414350 _cell_length_b 6.24414350 _cell_length_c 6.24414350 _cell_angle_alpha 35.73115619 _cell_angle_beta 25.05752180 _cell_angle_gamma 25.05752180 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPt2 _chemical_formula_sum 'Tc1 Pt2' _cell_volume 43.61667490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.34063136 0.34063136 1 Pt Pt2 1 0.00000000 0.65936862 0.65936862 1 " ScLu3,agm001190695,0.5178587414580236,140.31929199271175,118.36126913510128,1.686133035408073,"# generated using pymatgen data_Lu3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71056088 _cell_length_b 4.71056088 _cell_length_c 4.71056088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3Sc _chemical_formula_sum 'Lu3 Sc1' _cell_volume 104.52444332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.50000000 1 Lu Lu1 1 0.50000000 0.00000000 0.50000000 1 Lu Lu2 1 0.50000000 0.50000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " ZrRhPdLu,agm001395565,0.689956703997821,136.78181507288323,115.40673495048758,4.015574749839464,"# generated using pymatgen data_LuZrPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68543907 _cell_length_b 4.68543907 _cell_length_c 4.68543907 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrPdRh _chemical_formula_sum 'Lu1 Zr1 Pd1 Rh1' _cell_volume 72.73373439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 1.00000000 0.00000000 1.00000000 1 Pd Pd2 1 0.25000000 0.25000000 0.25000000 1 Rh Rh3 1 0.75000000 0.75000000 0.75000000 1 " Ru5W,agm003204158,0.4113852374177716,277.19120173844243,260.9714130096961,1.3000821779291574,"# generated using pymatgen data_Ru5W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70457483 _cell_length_b 4.70457318 _cell_length_c 4.29464640 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru5W _chemical_formula_sum 'Ru5 W1' _cell_volume 82.31871883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66065290 0.00000000 0.00000000 1 Ru Ru1 1 0.33934722 0.33934725 0.00000000 1 Ru Ru2 1 0.00000021 0.66065321 0.00000000 1 Ru Ru3 1 0.66666672 0.33333345 0.50000022 1 Ru Ru4 1 0.33333351 0.66666701 0.50000022 1 W W5 1 0.00000000 0.00000000 0.50000022 1 " SiS3Y4,agm003562545,0.3022730046231901,280.3196745496918,232.5002447946605,0.1221296786014703,"# generated using pymatgen data_Y4SiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54017157 _cell_length_b 5.54017157 _cell_length_c 5.54017157 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y4SiS3 _chemical_formula_sum 'Y4 Si1 S3' _cell_volume 170.04726171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si4 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 " ZnNb3,agm002246658,1.563134406335038,181.3472095228497,161.7174549310203,21.42919939669629,"# generated using pymatgen data_Nb3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10475133 _cell_length_b 5.10475133 _cell_length_c 5.10475133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Zn _chemical_formula_sum 'Nb6 Zn2' _cell_volume 133.02209201 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.00000000 1 Nb Nb1 1 0.50000000 0.75000000 0.00000000 1 Nb Nb2 1 0.25000000 0.00000000 0.50000000 1 Nb Nb3 1 0.75000000 0.00000000 0.50000000 1 Nb Nb4 1 0.00000000 0.50000000 0.25000000 1 Nb Nb5 1 0.00000000 0.50000000 0.75000000 1 Zn Zn6 1 0.50000000 0.50000000 0.50000000 1 Zn Zn7 1 0.00000000 0.00000000 0.00000000 1 " Ta2W,agm001850797,0.5447902814959634,190.3451471424721,162.55568260586995,2.7863451729691637,"# generated using pymatgen data_Ta2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37152538 _cell_length_b 5.37152538 _cell_length_c 5.37152538 _cell_angle_alpha 50.22224005 _cell_angle_beta 34.92464329 _cell_angle_gamma 34.92464329 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2W _chemical_formula_sum 'Ta2 W1' _cell_volume 50.54809313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16165118 0.16165118 1 Ta Ta1 1 0.00000000 0.83834872 0.83834872 1 W W2 1 0.00000000 0.49999993 0.49999993 1 " LiAlScRu,agm001311525,0.4720698585794743,271.5279321961979,211.9453970716337,2.073251135821928,"# generated using pymatgen data_LiScAlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40241056 _cell_length_b 4.40241056 _cell_length_c 4.40241056 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScAlRu _chemical_formula_sum 'Li1 Sc1 Al1 Ru1' _cell_volume 60.33323693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " ScNiCuGa,agm001340556,0.7672409835669528,143.07114602944296,96.86642348413486,4.362941204541632,"# generated using pymatgen data_ScGaCuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25150258 _cell_length_b 4.25150258 _cell_length_c 4.25150258 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGaCuNi _chemical_formula_sum 'Sc1 Ga1 Cu1 Ni1' _cell_volume 54.33908772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 -0.25000000 0.75000000 -0.25000000 1 " Al2GaZr,agm001196239,0.4661209613156603,272.99290529324963,235.49084649196743,2.175383090576012,"# generated using pymatgen data_ZrAl2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05008264 _cell_length_b 4.05008264 _cell_length_c 4.08218764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl2Ga _chemical_formula_sum 'Zr1 Al2 Ga1' _cell_volume 66.96081520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.50000010 1 " HCrRe2W,subst530741,1.1420759556822526,222.849104377702,116.3262760040879,10.748442953917907,"# generated using pymatgen data_CrRe2HW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92284926 _cell_length_b 3.92284926 _cell_length_c 3.80836535 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe2HW _chemical_formula_sum 'Cr1 Re2 H1 W1' _cell_volume 58.60596820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 " Ru3Rh,agm003190856,0.486062701638304,264.0662282430624,248.83359610233848,2.749102562344948,"# generated using pymatgen data_Ru3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69144608 _cell_length_b 2.69144514 _cell_length_c 8.54789819 _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 'Ru3 Rh1' _cell_volume 53.62423851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 Ru Ru1 1 0.33333351 0.66666701 0.25542238 1 Ru Ru2 1 0.33333351 0.66666701 0.74457759 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " CoTi2Zr,subst1343466,1.0696683605070756,189.4687173265942,152.31555119904013,12.602535911298151,"# generated using pymatgen data_ZrTi2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02269226 _cell_length_b 3.02269226 _cell_length_c 6.92404098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Co _chemical_formula_sum 'Zr1 Ti2 Co1' _cell_volume 63.26266700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.50000000 0.00000000 1 Zr Zr1 1 0.50000000 0.50000000 0.50000000 1 Ti Ti2 1 0.00000000 0.00000000 0.79570816 1 Ti Ti3 1 0.00000000 0.00000000 0.20429184 1 " TcRe2,agm003158343,0.8729746921868873,210.62470791022943,198.03770318183564,11.49334138310231,"# generated using pymatgen data_Re2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72938862 _cell_length_b 2.72938766 _cell_length_c 6.71679339 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2Tc _chemical_formula_sum 'Re2 Tc1' _cell_volume 43.33344043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.66797423 1 Re Re1 1 0.33333351 0.66666701 0.33202577 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 " LiTiIn2,agm001115973,0.3511176074921792,210.11334290385423,148.08759664706906,0.2732191152068313,"# generated using pymatgen data_LiTiIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14773019 _cell_length_b 3.14773019 _cell_length_c 7.31421696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiIn2 _chemical_formula_sum 'Li1 Ti1 In2' _cell_volume 72.47076354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.50000004 1 In In2 1 0.00000000 0.00000000 0.76220215 1 In In3 1 0.00000000 0.00000000 0.23779798 1 " CuGeY,agm003158505,0.497036173946293,186.816587939124,162.8802922294,1.9750835407994776,"# generated using pymatgen data_YCuGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13499706 _cell_length_b 4.13499561 _cell_length_c 3.81395175 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuGe _chemical_formula_sum 'Y1 Cu1 Ge1' _cell_volume 56.47497315 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.00000000 1 Cu Cu1 1 0.66666672 0.33333345 0.50000000 1 Ge Ge2 1 0.00000000 0.00000000 0.50000000 1 " Ti2V2W3,agm003309000,0.6729838967476093,267.7453072504452,234.10886276216343,7.629531590381783,"# generated using pymatgen data_Ti2V2W3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73915188 _cell_length_b 6.73914948 _cell_length_c 6.73915188 _cell_angle_alpha 38.06526724 _cell_angle_beta 38.06530705 _cell_angle_gamma 38.06526724 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2V2W3 _chemical_formula_sum 'Ti2 V2 W3' _cell_volume 104.45313979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.42485561 0.42485673 0.42485561 1 Ti Ti1 1 0.57514365 0.57514518 0.57514365 1 V V2 1 0.28684408 0.28684484 0.28684408 1 V V3 1 0.71315518 0.71315708 0.71315518 1 W W4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 0.14481871 0.14481909 0.14481871 1 W W6 1 0.85518055 0.85518282 0.85518055 1 " NbHfTa,agm001839729,1.141315745030173,164.05570372595173,140.58170332719004,12.737296970515125,"# generated using pymatgen data_HfTaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59226355 _cell_length_b 5.59226355 _cell_length_c 5.59226355 _cell_angle_alpha 49.98325762 _cell_angle_beta 34.76419323 _cell_angle_gamma 34.76419323 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNb _chemical_formula_sum 'Hf1 Ta1 Nb1' _cell_volume 56.58775965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.61521793 0.61521793 1 Ta Ta1 1 0.00000000 0.29792686 0.29792686 1 Nb Nb2 1 0.00000000 0.93685366 0.93685366 1 " Ti3Ga,agm003187691,0.4369836679433402,278.6601473418876,250.52694591347307,1.7086074670302995,"# generated using pymatgen data_Ti3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02171725 _cell_length_b 5.02171725 _cell_length_c 5.02171725 _cell_angle_alpha 66.06215787 _cell_angle_beta 45.34206467 _cell_angle_gamma 45.34206467 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga _chemical_formula_sum 'Ti3 Ga1' _cell_volume 63.09104131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999977 0.24999977 1 Ti Ti1 1 0.50000000 0.24999977 0.74999977 1 Ti Ti2 1 0.00000000 0.49999982 0.49999982 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 " LiMgAlY,agm001319345,0.3057697975071005,267.9451766322024,210.414938947456,0.1234508799773196,"# generated using pymatgen data_LiYMgAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89073631 _cell_length_b 4.89073631 _cell_length_c 4.89073631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYMgAl _chemical_formula_sum 'Li1 Y1 Mg1 Al1' _cell_volume 82.71947030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 -0.25000000 0.75000000 -0.25000000 1 Mg Mg2 1 -0.75000000 2.25000000 -0.75000000 1 Al Al3 1 -0.50000000 1.50000000 -0.50000000 1 " Ir6La4Ru2,subst604009,0.4018765604610955,174.28635898748598,152.30136445127349,0.6667906201347021,"# generated using pymatgen data_La2Ir3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40993852 _cell_length_b 5.40993853 _cell_length_c 8.76393576 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Ir3Ru _chemical_formula_sum 'La4 Ir6 Ru2' _cell_volume 222.13371351 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666600 0.43127648 1 La La1 1 0.66666700 0.33333300 0.56872352 1 La La2 1 0.66666600 0.33333400 0.93127648 1 La La3 1 0.33333300 0.66666700 0.06872352 1 Ir Ir4 1 0.83309468 0.16690632 0.25000000 1 Ir Ir5 1 0.83309368 0.66618735 0.25000000 1 Ir Ir6 1 0.33381265 0.16690632 0.25000000 1 Ir Ir7 1 0.16690632 0.83309368 0.75000000 1 Ir Ir8 1 0.16690632 0.33381265 0.75000000 1 Ir Ir9 1 0.66618735 0.83309368 0.75000000 1 Ru Ru10 1 1.00000000 1.00000000 0.50000000 1 Ru Ru11 1 1.00000000 0.00000000 0.00000000 1 " PTiZr,agm002179135,0.2899994094432085,343.6231706313995,305.4661582415561,0.1053527375531974,"# generated using pymatgen data_ZrTiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61392442 _cell_length_b 7.61392442 _cell_length_c 7.61392442 _cell_angle_alpha 39.76990421 _cell_angle_beta 27.83329266 _cell_angle_gamma 27.83329266 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiP _chemical_formula_sum 'Zr2 Ti2 P2' _cell_volume 96.04049420 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67838445 0.67838445 1 Zr Zr1 1 0.00000000 0.32161573 0.32161573 1 Ti Ti2 1 -0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.50000000 0.00000000 -0.50000000 1 P P4 1 0.00000000 0.12878742 0.12878742 1 P P5 1 0.00000000 0.87121278 0.87121278 1 " NiRh6Os,agm003774750,0.3528465682521369,264.4033230636526,251.52248405848752,0.47965780935482,"# generated using pymatgen data_NiOsRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75666393 _cell_length_b 3.75666393 _cell_length_c 7.49862803 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiOsRh6 _chemical_formula_sum 'Ni1 Os1 Rh6' _cell_volume 105.82456703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 0.00000000 0.00000000 0.49999990 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999990 1 Rh Rh4 1 0.50000000 0.00000000 0.25001851 1 Rh Rh5 1 0.50000000 0.00000000 0.74998129 1 Rh Rh6 1 0.00000000 0.50000000 0.25001851 1 Rh Rh7 1 0.00000000 0.50000000 0.74998129 1 " Ti3Mo2Ag,agm003435756,0.7067781303718172,240.51968919098564,200.3911766594219,7.408927635860266,"# generated using pymatgen data_Ti3AgMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17320213 _cell_length_b 3.17320213 _cell_length_c 9.43197525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AgMo2 _chemical_formula_sum 'Ti3 Ag1 Mo2' _cell_volume 94.97255633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68657882 1 Ti Ti2 1 0.00000000 0.00000000 0.31342108 1 Ag Ag3 1 0.50000000 0.50000000 0.49999997 1 Mo Mo4 1 0.50000000 0.50000000 0.83258637 1 Mo Mo5 1 0.50000000 0.50000000 0.16741353 1 " Hf2Nb4,subst7571,1.2789577203181242,155.5149978230803,125.62952572338398,13.335782743317433,"# generated using pymatgen data_HfNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46994300 _cell_length_b 5.46994300 _cell_length_c 5.46994300 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2 _chemical_formula_sum 'Hf2 Nb4' _cell_volume 115.72665627 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.12500000 0.12500000 0.12500000 1 Nb Nb3 1 0.62500000 0.12500000 0.12500000 1 Nb Nb4 1 0.12500000 0.62500000 0.12500000 1 Nb Nb5 1 0.12500000 0.12500000 0.62500000 1 " GeNbTc2,agm002679363,0.2807099242519347,258.31023881756715,237.2340685032673,0.0572189932612658,"# generated using pymatgen data_NbTc2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36867219 _cell_length_b 4.36867219 _cell_length_c 4.36867219 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Ge _chemical_formula_sum 'Nb1 Tc2 Ge1' _cell_volume 58.95672828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 " NbRuTaRe,agm001312763,0.7740201447235808,208.2044976257569,192.6700391696959,8.762029909060022,"# generated using pymatgen data_TaNbReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46218246 _cell_length_b 4.46218246 _cell_length_c 4.46218246 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbReRu _chemical_formula_sum 'Ta1 Nb1 Re1 Ru1' _cell_volume 62.82420146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Re Re2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Zr2NbAg,agm001133683,0.7441365466590716,177.84127483499665,150.11704826187042,6.27310376444609,"# generated using pymatgen data_Zr2NbAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41643156 _cell_length_b 3.41643156 _cell_length_c 6.70594268 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbAg _chemical_formula_sum 'Zr2 Nb1 Ag1' _cell_volume 78.27179381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76127952 1 Zr Zr1 1 0.00000000 0.00000000 0.23872048 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 " MgAl2Pd2,agm003401225,0.3008789089379626,276.6470925397708,222.97800475551557,0.1119828213622103,"# generated using pymatgen data_Mg(AlPd)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31826700 _cell_length_b 4.31826549 _cell_length_c 5.11392497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(AlPd)2 _chemical_formula_sum 'Mg1 Al2 Pd2' _cell_volume 82.58549256 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.33333351 0.66666701 0.65026971 1 Al Al2 1 0.66666672 0.33333345 0.34973021 1 Pd Pd3 1 0.33333351 0.66666701 0.16298024 1 Pd Pd4 1 0.66666672 0.33333345 0.83701968 1 " TiNbMoTa,agm001294071,0.967671317333518,215.08085326194305,183.27774052117115,12.866229799308297,"# generated using pymatgen data_TaTiNbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53979325 _cell_length_b 4.53979325 _cell_length_c 4.53979325 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNbMo _chemical_formula_sum 'Ta1 Ti1 Nb1 Mo1' _cell_volume 66.15965432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ti Ti1 1 0.25000000 0.25000000 0.25000000 1 Nb Nb2 1 1.00000000 0.00000000 1.00000000 1 Mo Mo3 1 0.75000000 0.75000000 0.75000000 1 " Be2NiPt,agm003178508,0.2449656845556156,401.22326739375865,287.89317833096146,0.0112348623597122,"# generated using pymatgen data_Be2NiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81989161 _cell_length_b 3.81989161 _cell_length_c 2.74618502 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiPt _chemical_formula_sum 'Be2 Ni1 Pt1' _cell_volume 40.07115610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.50000028 1 Pt Pt3 1 0.50000000 0.50000000 0.50000028 1 " RuPt2,agm003158333,0.802631685973798,156.68666392737657,114.5717391432122,5.682348630919694,"# generated using pymatgen data_RuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73922126 _cell_length_b 2.73922030 _cell_length_c 6.67419751 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPt2 _chemical_formula_sum 'Ru1 Pt2' _cell_volume 43.36942971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pt Pt1 1 0.33333351 0.66666701 0.67575295 1 Pt Pt2 1 0.66666672 0.33333345 0.32424714 1 " Ru2Ir,agm003161341,0.5961084091240583,246.5063642553707,239.64415321463517,5.508412294159948,"# generated using pymatgen data_IrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67705193 _cell_length_b 2.67705100 _cell_length_c 6.57462806 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRu2 _chemical_formula_sum 'Ir1 Ru2' _cell_volume 40.80517183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.66666672 0.33333345 0.66110038 1 Ru Ru2 1 0.33333351 0.66666701 0.33889962 1 " Ti2CuOs,agm001115452,0.6350655471533629,199.09953986095056,125.49838873644472,3.510792210662877,"# generated using pymatgen data_Ti2CuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06542514 _cell_length_b 3.06542514 _cell_length_c 6.02358186 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuOs _chemical_formula_sum 'Ti2 Cu1 Os1' _cell_volume 56.60258253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75002735 1 Ti Ti1 1 0.00000000 0.00000000 0.24997275 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000005 1 " H2Ti2Rh,agm002925654,0.5403865484415655,403.6677610537065,216.5322306167392,3.621266206079593,"# generated using pymatgen data_Ti2H2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19655857 _cell_length_b 6.19655857 _cell_length_c 6.19655857 _cell_angle_alpha 38.86921609 _cell_angle_beta 27.21580939 _cell_angle_gamma 27.21580939 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H2Rh _chemical_formula_sum 'Ti2 H2 Rh1' _cell_volume 49.68089839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64444359 0.64444359 1 Ti Ti1 1 0.00000000 0.35555658 0.35555658 1 H H2 1 -0.50000000 0.75000005 0.25000005 1 H H3 1 0.50000000 0.25000005 -0.24999995 1 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 " H2Ta2Re,agm002925039,0.6175027827288646,399.8403025982516,190.75078996141823,4.922846693974066,"# generated using pymatgen data_Ta2ReH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22475691 _cell_length_b 6.22475691 _cell_length_c 6.22475691 _cell_angle_alpha 41.02820193 _cell_angle_beta 28.69437768 _cell_angle_gamma 28.69437768 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReH2 _chemical_formula_sum 'Ta2 Re1 H2' _cell_volume 55.48389659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63913386 0.63913386 1 Ta Ta1 1 0.00000000 0.36086635 0.36086635 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000016 0.25000016 1 H H4 1 0.50000000 0.25000016 0.75000016 1 " TiMo4,agm003298120,0.290266596723967,295.0737170568275,263.7343457440458,0.0918473236751011,"# generated using pymatgen data_TiMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19731444 _cell_length_b 5.19731583 _cell_length_c 5.19731444 _cell_angle_alpha 50.28321186 _cell_angle_beta 50.28321411 _cell_angle_gamma 50.28321186 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMo4 _chemical_formula_sum 'Ti1 Mo4' _cell_volume 76.49411405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59840450 0.59840328 0.59840450 1 Mo Mo2 1 0.40159572 0.40159490 0.40159572 1 Mo Mo3 1 0.79642379 0.79642216 0.79642379 1 Mo Mo4 1 0.20357643 0.20357602 0.20357643 1 " CMgSc2,agm002202539,0.3123612704531058,365.3230014357601,232.20073499963297,0.1661325180308186,"# generated using pymatgen data_MgSc2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28393352 _cell_length_b 3.28393237 _cell_length_c 16.19354909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2C _chemical_formula_sum 'Mg2 Sc4 C2' _cell_volume 151.23809053 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000004 1 Mg Mg1 1 0.66666672 0.33333345 0.25000002 1 Sc Sc2 1 0.33333351 0.66666701 0.42475752 1 Sc Sc3 1 0.66666672 0.33333345 0.57524256 1 Sc Sc4 1 0.66666672 0.33333345 0.92475754 1 Sc Sc5 1 0.33333351 0.66666701 0.07524252 1 C C6 1 0.00000000 0.00000000 0.50000004 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " NbRe4Y,subst1334582,1.8740871567882804,143.14884734141407,122.98922699478436,19.6493713526508,"# generated using pymatgen data_YNbRe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26633616 _cell_length_b 5.26633616 _cell_length_c 5.26633616 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNbRe4 _chemical_formula_sum 'Y1 Nb1 Re4' _cell_volume 103.27869341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.25000000 0.25000000 0.25000000 1 Re Re1 1 0.62521119 0.62521019 0.12436844 1 Re Re2 1 0.62521119 0.12436844 0.62521019 1 Re Re3 1 0.62521119 0.62521019 0.62521019 1 Re Re4 1 0.12436944 0.62521019 0.62521019 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 " BAl2CaRu2,agm002137491,0.3027738689146788,350.6004390727806,254.6254806106428,0.1359950205392066,"# generated using pymatgen data_CaAl2BRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16875327 _cell_length_b 4.16875327 _cell_length_c 5.49403328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2BRu2 _chemical_formula_sum 'Ca1 Al2 B1 Ru2' _cell_volume 95.47807848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.74228838 1 Al Al2 1 0.50000000 0.50000000 0.25771169 1 B B3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 Ru Ru5 1 0.00000000 0.50000000 0.00000000 1 " H2Sr2Cd,agm002924754,0.6554451429976829,335.8223482064441,75.520301145428,2.301107791502655,"# generated using pymatgen data_Sr2CdH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34753671 _cell_length_b 7.34753671 _cell_length_c 7.34753671 _cell_angle_alpha 46.31137512 _cell_angle_beta 32.28846089 _cell_angle_gamma 32.28846089 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CdH2 _chemical_formula_sum 'Sr2 Cd1 H2' _cell_volume 112.79086054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.65146537 0.65146537 1 Sr Sr1 1 0.00000000 0.34853472 0.34853472 1 Cd Cd2 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 0.75000006 1 " HMo2TcIr,agm001614760,0.7156879048146246,295.3666691589148,217.2035997447156,8.306688234446653,"# generated using pymatgen data_TcMo2HIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95027770 _cell_length_b 3.95027770 _cell_length_c 3.87454297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2HIr _chemical_formula_sum 'Tc1 Mo2 H1 Ir1' _cell_volume 60.46105704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 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 Ir Ir4 1 0.50000000 0.50000000 0.49999990 1 " HOsReTc2,subst1453737,0.9095008285620516,277.8810101678014,200.00781770855136,12.683960060437062,"# generated using pymatgen data_ReTc2HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87459582 _cell_length_b 3.87459582 _cell_length_c 3.89968432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2HOs _chemical_formula_sum 'Re1 Tc2 Os1 H1' _cell_volume 58.54398258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.50000000 0.50000000 0.50000000 1 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Sc2NiRu,agm003186636,0.133245703808756,274.59671459150024,235.0851530258877,6.406087519418822e-19,"# generated using pymatgen data_Sc2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17407792 _cell_length_b 3.17407792 _cell_length_c 6.18209761 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiRu _chemical_formula_sum 'Sc2 Ni1 Ru1' _cell_volume 62.28321559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24852781 1 Sc Sc1 1 0.00000000 0.00000000 0.75147224 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " Cr2Ir2,subst622348,0.8118575977855093,241.3935507278457,220.77480367495312,11.119514564692082,"# generated using pymatgen data_CrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64010026 _cell_length_b 4.52101399 _cell_length_c 4.56985041 _cell_angle_alpha 109.61335425 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrIr _chemical_formula_sum 'Cr2 Ir2' _cell_volume 51.38064922 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999900 0.25015193 1 Cr Cr1 1 0.75000000 0.50000100 0.74984807 1 Ir Ir2 1 0.25000000 0.99999763 0.75000399 1 Ir Ir3 1 0.75000000 0.00000237 0.24999601 1 " LiGa2Pd,agm002693509,0.4012422841818165,209.55250907111227,148.87678171250832,0.647090563167535,"# generated using pymatgen data_LiGa2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29771440 _cell_length_b 4.29771440 _cell_length_c 4.29771440 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGa2Pd _chemical_formula_sum 'Li1 Ga2 Pd1' _cell_volume 56.13033797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Ga Ga2 1 0.25000000 0.25000000 0.25000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " Al2ScCd,agm003168530,0.2016683858357344,293.4851507015701,252.9216937253894,0.0001734028598299,"# generated using pymatgen data_ScAl2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19627684 _cell_length_b 4.19627684 _cell_length_c 4.11911150 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Cd _chemical_formula_sum 'Sc1 Al2 Cd1' _cell_volume 72.53236047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.49999990 1 " TaZr5,subst221535,1.074342931445245,151.60393627941403,125.60576395927376,10.441569257269176,"# generated using pymatgen data_Zr5Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79361550 _cell_length_b 5.04027919 _cell_length_c 5.89629853 _cell_angle_alpha 115.38399009 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Ta _chemical_formula_sum 'Zr5 Ta1' _cell_volume 128.70749363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28545402 0.32226681 1 Zr Zr1 1 0.00000000 0.96391057 0.67878296 1 Zr Zr2 1 0.00000000 0.64928823 1.00074037 1 Zr Zr3 1 0.50000000 0.69978254 0.32479280 1 Zr Zr4 1 0.50000000 0.37391679 0.67414441 1 Ta Ta5 1 0.50000000 0.02747885 0.99913266 1 " Ti2ZnRe,agm001115820,0.3645272589142007,283.07734722814047,239.40624191897956,0.5731834194689834,"# generated using pymatgen data_Ti2ZnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14500069 _cell_length_b 3.14500069 _cell_length_c 6.01987099 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnRe _chemical_formula_sum 'Ti2 Zn1 Re1' _cell_volume 59.54272066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75948076 1 Ti Ti1 1 0.00000000 0.00000000 0.24051934 1 Zn Zn2 1 0.50000000 0.50000000 0.50000005 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " ZnInHf2,agm003635779,0.4151872705822492,149.920636273985,125.99910525320308,0.6607543911341682,"# generated using pymatgen data_Hf2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26748504 _cell_length_b 4.26748504 _cell_length_c 4.20416836 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZnIn _chemical_formula_sum 'Hf2 Zn1 In1' _cell_volume 76.56391170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.50000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 " P2TiNi,agm002350356,0.4416135323058894,318.0825602301693,258.3302809104018,1.8576356596036083,"# generated using pymatgen data_TiNiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47169406 _cell_length_b 3.47169406 _cell_length_c 8.41180015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNiP2 _chemical_formula_sum 'Ti2 Ni2 P4' _cell_volume 101.38456442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22270398 1 Ti Ti1 1 0.00000000 0.50000000 0.77729614 1 Ni Ni2 1 0.00000000 0.00000000 0.50000004 1 Ni Ni3 1 0.50000000 0.50000000 0.50000004 1 P P4 1 0.50000000 0.00000000 0.66778169 1 P P5 1 0.00000000 0.50000000 0.33221839 1 P P6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.50000000 0.50000000 0.00000000 1 " HScPd2Pt,agm001489815,0.5787581165353559,456.8697827093865,305.0699097265441,6.435173249814044,"# generated using pymatgen data_ScHPd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89470615 _cell_length_b 3.89470615 _cell_length_c 4.20763021 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScHPd2Pt _chemical_formula_sum 'Sc1 H1 Pd2 Pt1' _cell_volume 63.82443196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.00000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.00000000 0.00000000 1 Pt Pt4 1 0.50000000 0.50000000 0.50000019 1 " Tc2RuIr,agm003188237,0.3867085289430824,285.75974067402024,270.8908279299493,0.9452097015446712,"# generated using pymatgen data_Tc2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71016520 _cell_length_b 4.30910304 _cell_length_c 4.71612378 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2IrRu _chemical_formula_sum 'Tc2 Ir1 Ru1' _cell_volume 55.07669077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 0.04097661 1 Tc Tc1 1 0.00000000 0.00000000 0.71056747 1 Ir Ir2 1 0.50000000 0.49999994 0.54529621 1 Ru Ru3 1 0.50000000 0.00000000 0.20315959 1 " TiV4Mo5,agm003638719,0.5304135725845981,280.90472158181854,238.6010961164632,3.71588445486929,"# generated using pymatgen data_TiV4Mo5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04771781 _cell_length_b 3.04771781 _cell_length_c 15.33809705 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV4Mo5 _chemical_formula_sum 'Ti1 V4 Mo5' _cell_volume 142.46920087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.00000000 0.00000000 0.20314498 1 V V2 1 0.00000000 0.00000000 0.40130452 1 V V3 1 0.00000000 0.00000000 0.59869558 1 V V4 1 0.00000000 0.00000000 0.79685514 1 Mo Mo5 1 0.50000000 0.50000000 0.10601983 1 Mo Mo6 1 0.50000000 0.50000000 0.30265552 1 Mo Mo7 1 0.50000000 0.50000000 0.50000006 1 Mo Mo8 1 0.50000000 0.50000000 0.69734458 1 Mo Mo9 1 0.50000000 0.50000000 0.89398027 1 " ScZn3Y2,agm003436510,0.5053233991312794,178.061273423429,145.3383242605288,1.8844131647871964,"# generated using pymatgen data_Y2ScZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44184159 _cell_length_b 3.44184159 _cell_length_c 10.39152896 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScZn3 _chemical_formula_sum 'Y2 Sc1 Zn3' _cell_volume 123.10089449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82618008 1 Y Y1 1 0.50000000 0.50000000 0.17382008 1 Sc Sc2 1 0.50000000 0.50000000 0.50000007 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.00000000 0.00000000 0.64517877 1 Zn Zn5 1 0.00000000 0.00000000 0.35482140 1 " Be2CuRu,agm003186327,0.2331301781161513,412.1684051089767,291.5895688544604,0.0049612168573849,"# generated using pymatgen data_Be2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70359751 _cell_length_b 3.70359751 _cell_length_c 2.91577565 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CuRu _chemical_formula_sum 'Be2 Cu1 Ru1' _cell_volume 39.99462893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.50000000 0.50000000 0.49999975 1 Ru Ru3 1 0.00000000 0.00000000 0.49999975 1 " AlTiZr2,agm001197863,0.4977702007046055,229.94044492979205,209.22997996013424,2.5501501287048005,"# generated using pymatgen data_Zr2TiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25799054 _cell_length_b 4.25799054 _cell_length_c 4.17280518 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiAl _chemical_formula_sum 'Zr2 Ti1 Al1' _cell_volume 75.65497521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000010 1 Al Al3 1 0.50000000 0.50000000 0.50000010 1 " MoTc2Pt,agm003183277,0.7210889937802099,219.90603617805996,203.99619471518056,7.886975178812006,"# generated using pymatgen data_Tc2MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87346815 _cell_length_b 3.87346815 _cell_length_c 3.85103303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoPt _chemical_formula_sum 'Tc2 Mo1 Pt1' _cell_volume 57.77995813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Pt Pt3 1 0.00000000 0.00000000 0.50000010 1 " HLi2,agm002078712,0.4617097551607703,651.8399678827388,417.4142509853346,3.7047933882458097,"# generated using pymatgen data_Li2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21069765 _cell_length_b 5.21069701 _cell_length_c 5.21069765 _cell_angle_alpha 31.48883991 _cell_angle_beta 31.48887867 _cell_angle_gamma 31.48883991 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2H _chemical_formula_sum 'Li2 H1' _cell_volume 34.26805869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24525493 0.24525493 0.24525493 1 Li Li1 1 0.75474528 0.75474528 0.75474528 1 H H2 1 0.50000011 0.50000011 0.50000011 1 " Nb2Ta2,subst2273230,0.9967233513832632,189.2311376966584,164.78466304736693,12.133906715162446,"# generated using pymatgen data_TaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83851497 _cell_length_b 5.66813482 _cell_length_c 4.63417220 _cell_angle_alpha 90.00005848 _cell_angle_beta 89.99985619 _cell_angle_gamma 109.27985778 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb _chemical_formula_sum 'Ta2 Nb2' _cell_volume 70.37807349 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73813572 0.37608449 0.74999962 1 Ta Ta1 1 0.26186428 0.62391551 0.25000038 1 Nb Nb2 1 0.23959562 0.12466333 0.25000005 1 Nb Nb3 1 0.76040438 0.87533667 0.74999995 1 " LiY2Rh,agm002219437,0.2943865397494642,231.7416162027848,165.06221052496772,0.066643904479617,"# generated using pymatgen data_LiY2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88262622 _cell_length_b 4.88262622 _cell_length_c 4.88262622 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Rh _chemical_formula_sum 'Li1 Y2 Rh1' _cell_volume 82.30864273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.75000000 0.75000000 0.75000000 1 Y Y2 1 0.25000000 0.25000000 0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " PV,agm003188116,0.2920617126040947,410.98720442914527,349.22403899178533,0.1297964998082901,"# generated using pymatgen data_VP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08463692 _cell_length_b 3.08463584 _cell_length_c 6.24753108 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VP _chemical_formula_sum 'V2 P2' _cell_volume 51.48099818 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 P P2 1 0.33333351 0.66666701 0.25000005 1 P P3 1 0.66666672 0.33333345 0.75000010 1 " HNbMoRu2,agm001616447,1.070094557733612,252.87273342102432,177.5584543084844,14.795989941161212,"# generated using pymatgen data_NbMoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93863421 _cell_length_b 3.93863421 _cell_length_c 3.95544430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoHRu2 _chemical_formula_sum 'Nb1 Mo1 H1 Ru2' _cell_volume 61.36017241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999980 1 Mo Mo1 1 0.00000000 0.00000000 0.49999980 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.00000000 1 " Ti2In,agm002190592,0.5960937400116233,209.89955303935272,175.05247199315673,4.041038986601185,"# generated using pymatgen data_Ti2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70005195 _cell_length_b 4.70005031 _cell_length_c 5.61822120 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2In _chemical_formula_sum 'Ti4 In2' _cell_volume 107.48171310 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000004 1 Ti Ti1 1 0.66666672 0.33333345 0.25000004 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.50000000 1 In In4 1 0.33333351 0.66666701 0.25000004 1 In In5 1 0.66666672 0.33333345 0.75000004 1 " AlZnRh2,agm003186225,0.1145098282042247,274.2194570677915,218.3915968424249,2.1362930413167869e-66,"# generated using pymatgen data_AlZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96489999 _cell_length_b 2.96489999 _cell_length_c 5.96187427 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnRh2 _chemical_formula_sum 'Al1 Zn1 Rh2' _cell_volume 52.40864257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999990 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.74568539 1 Rh Rh3 1 0.00000000 0.00000000 0.25431446 1 " HOTi6,agm003762242,0.7069789072700206,309.6919266333785,190.9467542307568,7.10358687848668,"# generated using pymatgen data_Ti6HO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54509921 _cell_length_b 5.54509820 _cell_length_c 5.54509921 _cell_angle_alpha 54.48088568 _cell_angle_beta 54.48091871 _cell_angle_gamma 54.48088568 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6HO _chemical_formula_sum 'Ti6 H1 O1' _cell_volume 105.04881900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76072040 0.08285398 0.41490478 1 Ti Ti1 1 0.08285424 0.41490465 0.76072026 1 Ti Ti2 1 0.58509513 0.23927913 0.91714553 1 Ti Ti3 1 0.91714540 0.58509499 0.23927939 1 Ti Ti4 1 0.23927925 0.91714566 0.58509487 1 Ti Ti5 1 0.41490452 0.76072052 0.08285412 1 H H6 1 0.49999980 0.49999980 0.49999980 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " Si2ScRh2,agm002186565,0.2855492186578734,329.37869624873787,252.99084607534596,0.0739181282237964,"# generated using pymatgen data_Sc(SiRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61333719 _cell_length_b 5.61333719 _cell_length_c 5.61333719 _cell_angle_alpha 59.70379107 _cell_angle_beta 41.21562534 _cell_angle_gamma 41.21562534 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(SiRh)2 _chemical_formula_sum 'Sc1 Si2 Rh2' _cell_volume 76.01682920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.61948918 0.61948918 1 Si Si2 1 0.00000000 0.38051054 0.38051054 1 Rh Rh3 1 0.50000000 0.24999992 -0.25000008 1 Rh Rh4 1 -0.50000000 0.74999992 0.24999992 1 " Be2Ni,agm003157980,0.3009537960473713,454.0201075634428,321.5400919540663,0.1619598648145662,"# generated using pymatgen data_Be2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53934672 _cell_length_b 3.53934549 _cell_length_c 2.33917903 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Ni _chemical_formula_sum 'Be2 Ni1' _cell_volume 25.37699002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.43302265 1 Be Be1 1 0.66666672 0.33333345 0.56697720 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 " RuPt,agm003190240,0.4424214039485809,244.7348250370097,226.5946567243155,1.640909152194605,"# generated using pymatgen data_RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70341872 _cell_length_b 2.70341872 _cell_length_c 7.75196937 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPt _chemical_formula_sum 'Ru2 Pt2' _cell_volume 56.65505694 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.11378833 1 Ru Ru1 1 0.00000000 0.50000000 0.88621178 1 Pt Pt2 1 0.50000000 0.00000000 0.63479480 1 Pt Pt3 1 0.00000000 0.50000000 0.36520531 1 " Zr2In,agm002194173,0.6097081087876021,172.78888801591094,154.5061865892956,3.814095774110226,"# generated using pymatgen data_Zr2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01125577 _cell_length_b 5.01125402 _cell_length_c 5.97201874 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2In _chemical_formula_sum 'Zr4 In2' _cell_volume 129.88073292 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999983 1 Zr Zr2 1 0.66666672 0.33333345 0.24999996 1 Zr Zr3 1 0.33333351 0.66666701 0.74999979 1 In In4 1 0.66666672 0.33333345 0.74999979 1 In In5 1 0.33333351 0.66666701 0.24999996 1 " C3HfNb3,subst76524,1.4600476104097972,313.9766581365536,176.5669778783775,22.484170989970835,"# generated using pymatgen data_Hf(NbC)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46286670 _cell_length_b 4.46286670 _cell_length_c 4.46286670 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(NbC)3 _chemical_formula_sum 'Hf1 Nb3 C3' _cell_volume 88.88771578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Nb Nb2 1 0.50000000 0.00000000 0.50000000 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 C C4 1 0.50000000 0.00000000 0.00000000 1 C C5 1 0.00000000 0.50000000 0.00000000 1 C C6 1 0.00000000 0.00000000 0.50000000 1 " VNb2Os,agm001100403,0.2179138332431479,293.06881572499435,261.73534271991485,0.0011812249095354,"# generated using pymatgen data_Nb2VOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43436818 _cell_length_b 4.43436818 _cell_length_c 4.43436818 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VOs _chemical_formula_sum 'Nb2 V1 Os1' _cell_volume 61.65669637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " BeTc2Hf3,agm003439296,0.5278856852466549,274.7251419475336,202.46448792559383,3.104660730912552,"# generated using pymatgen data_Hf3BeTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24309851 _cell_length_b 3.24309851 _cell_length_c 9.30367451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3BeTc2 _chemical_formula_sum 'Hf3 Be1 Tc2' _cell_volume 97.85314498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.66162671 1 Hf Hf2 1 0.00000000 0.00000000 0.33837326 1 Be Be3 1 0.50000000 0.50000000 0.50000000 1 Tc Tc4 1 0.50000000 0.50000000 0.82355233 1 Tc Tc5 1 0.50000000 0.50000000 0.17644767 1 " Al2CuOs,agm003633284,0.2341699114328007,324.6378747989076,236.79890083231865,0.0043603424268565,"# generated using pymatgen data_Al2CuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06565004 _cell_length_b 3.06565004 _cell_length_c 5.62219371 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CuOs _chemical_formula_sum 'Al2 Cu1 Os1' _cell_volume 52.83855815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74518030 1 Al Al1 1 0.00000000 0.00000000 0.25481954 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.49999989 1 " Cr2Re,agm003295867,0.845532687652505,284.28099010166267,251.04801986589837,13.75001450918786,"# generated using pymatgen data_Cr2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85131179 _cell_length_b 4.85131179 _cell_length_c 4.85131179 _cell_angle_alpha 50.01923715 _cell_angle_beta 34.78835497 _cell_angle_gamma 34.78835497 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Re _chemical_formula_sum 'Cr2 Re1' _cell_volume 36.98779273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67404856 0.67404856 1 Cr Cr1 1 0.00000000 0.32595160 0.32595160 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " HMoRe2W,subst348405,0.8573558766960271,235.91445172303253,157.17390983587168,8.931349829549621,"# generated using pymatgen data_Re2MoHW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95393284 _cell_length_b 3.95393284 _cell_length_c 3.99414393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2MoHW _chemical_formula_sum 'Re2 Mo1 H1 W1' _cell_volume 62.44278824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 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 " CCo3In,agm002139943,0.1817810851920767,355.1046994205128,261.787227262989,5.8992214471017335e-06,"# generated using pymatgen data_InCo3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78086214 _cell_length_b 3.78086214 _cell_length_c 3.78086214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCo3C _chemical_formula_sum 'In1 Co3 C1' _cell_volume 54.04711637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.50000000 1 Co Co3 1 0.00000000 0.50000000 0.50000000 1 C C4 1 0.50000000 0.50000000 0.50000000 1 " Mn4TcRe,agm003195912,0.4848558406438215,311.38703104266267,272.0418218498454,2.9788182108336456,"# generated using pymatgen data_Mn4ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61079033 _cell_length_b 4.61079033 _cell_length_c 4.61079033 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4ReTc _chemical_formula_sum 'Mn4 Re1 Tc1' _cell_volume 69.31242959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62674570 0.12441810 0.12441810 1 Mn Mn1 1 0.12441810 0.12441810 0.12441810 1 Mn Mn2 1 0.12441810 0.12441810 0.62674570 1 Mn Mn3 1 0.12441810 0.62674570 0.12441810 1 Re Re4 1 0.50000000 0.50000000 0.50000000 1 Tc Tc5 1 0.75000000 0.75000000 0.75000000 1 " BePd2Ag,agm001133596,0.1632093625030976,303.88035556177005,210.72759352360703,2.240459319963734e-08,"# generated using pymatgen data_BeAgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77951070 _cell_length_b 2.77951070 _cell_length_c 6.84214359 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAgPd2 _chemical_formula_sum 'Be1 Ag1 Pd2' _cell_volume 52.86020988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 1 0.50000000 0.50000000 0.49999996 1 Pd Pd2 1 0.00000000 0.00000000 0.79865277 1 Pd Pd3 1 0.00000000 0.00000000 0.20134715 1 " LiAlNbRu,agm001311611,0.4654716208383495,289.97537384414534,243.84334726478167,2.2394112920770888,"# generated using pymatgen data_LiNbAlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31257702 _cell_length_b 4.31257702 _cell_length_c 4.31257702 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbAlRu _chemical_formula_sum 'Li1 Nb1 Al1 Ru1' _cell_volume 56.71469433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Cr8Nb4,subst33968,0.7160568919487024,287.68755306989294,257.21757267719056,9.793586269624003,"# generated using pymatgen data_NbCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84991850 _cell_length_b 4.84991850 _cell_length_c 7.98615281 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr2 _chemical_formula_sum 'Nb4 Cr8' _cell_volume 162.68111054 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44060178 1 Nb Nb1 1 0.66666700 0.33333300 0.55939822 1 Nb Nb2 1 0.66666700 0.33333300 0.94060178 1 Nb Nb3 1 0.33333300 0.66666700 0.05939822 1 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 Cr Cr5 1 0.00000000 0.00000000 0.00000000 1 Cr Cr6 1 0.83041236 0.16958764 0.25000000 1 Cr Cr7 1 0.83041236 0.66082471 0.25000000 1 Cr Cr8 1 0.33917529 0.16958764 0.25000000 1 Cr Cr9 1 0.16958764 0.83041236 0.75000000 1 Cr Cr10 1 0.16958764 0.33917529 0.75000000 1 Cr Cr11 1 0.66082471 0.83041236 0.75000000 1 " LiTiZn6,agm003771449,0.4016816196659447,223.36515631353728,173.62705761333285,0.7589307288209186,"# generated using pymatgen data_LiTiZn6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51962997 _cell_length_b 5.51962804 _cell_length_c 4.26055822 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiZn6 _chemical_formula_sum 'Li1 Ti1 Zn6' _cell_volume 112.41308356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999974 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.99848093 0.49924067 0.00000000 1 Zn Zn3 1 0.50075962 0.00151924 0.00000000 1 Zn Zn4 1 0.50075973 0.49924067 0.00000000 1 Zn Zn5 1 0.33520834 0.16760428 0.49999974 1 Zn Zn6 1 0.83239600 0.66479201 0.49999974 1 Zn Zn7 1 0.83239594 0.16760428 0.49999974 1 " AlZr2Hg,agm002328022,0.4213350936222342,203.2559554740223,161.59237179726424,0.9167287290513572,"# generated using pymatgen data_Zr2AlHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20514469 _cell_length_b 5.20514469 _cell_length_c 5.20514469 _cell_angle_alpha 71.60336782 _cell_angle_beta 48.86795295 _cell_angle_gamma 48.86795295 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlHg _chemical_formula_sum 'Zr2 Al1 Hg1' _cell_volume 78.28138791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.50000026 0.50000026 1 Hg Hg3 1 0.00000000 0.00000000 0.00000000 1 " MgP2Os2,agm002343912,0.3059391991135323,329.8433298738525,230.2270936963701,0.1358458621879788,"# generated using pymatgen data_Mg(POs)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31101577 _cell_length_b 5.31101577 _cell_length_c 5.31101577 _cell_angle_alpha 65.91505708 _cell_angle_beta 45.24753491 _cell_angle_gamma 45.24753491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(POs)2 _chemical_formula_sum 'Mg1 P2 Os2' _cell_volume 74.40263845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.00000000 0.62510022 0.62510022 1 P P2 1 0.00000000 0.37489983 0.37489983 1 Os Os3 1 0.50000000 0.75000000 0.25000000 1 Os Os4 1 0.50000000 0.25000000 0.75000000 1 " N3Y4,agm002164007,0.2931193518257957,421.9726014925251,356.25705930178134,0.1374849029469075,"# generated using pymatgen data_Y4N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96232088 _cell_length_b 5.96232088 _cell_length_c 5.96232088 _cell_angle_alpha 70.63181635 _cell_angle_beta 48.25483898 _cell_angle_gamma 48.25483898 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y4N3 _chemical_formula_sum 'Y4 N3' _cell_volume 115.59424550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73990447 0.73990447 1 Y Y1 1 -0.50000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 -0.50000000 1 Y Y3 1 0.00000000 0.26009533 0.26009533 1 N N4 1 0.50000000 0.24999995 -0.25000005 1 N N5 1 -0.50000000 0.74999995 0.24999995 1 N N6 1 0.00000000 0.49999990 0.49999990 1 " Ta2WOs,agm003190092,0.2991329028321141,215.46913470457548,197.78270089746303,0.0937144225505203,"# generated using pymatgen data_Ta2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17636714 _cell_length_b 3.17636714 _cell_length_c 6.38372610 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2OsW _chemical_formula_sum 'Ta2 Os1 W1' _cell_volume 64.40738025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75180945 1 Ta Ta1 1 0.00000000 0.00000000 0.24819070 1 Os Os2 1 0.50000000 0.50000000 0.50000005 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " AlScGa,agm002250463,0.2703966188029786,293.1590742785912,231.46687894580168,0.0358306034477147,"# generated using pymatgen data_ScAlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34302403 _cell_length_b 4.34302251 _cell_length_c 6.38025408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlGa _chemical_formula_sum 'Sc2 Al2 Ga2' _cell_volume 104.22043145 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al2 1 0.33333351 0.66666701 0.24999997 1 Al Al3 1 0.66666672 0.33333345 0.74999997 1 Ga Ga4 1 0.33333351 0.66666701 0.74999997 1 Ga Ga5 1 0.66666672 0.33333345 0.24999997 1 " PYPd,agm002179183,0.3856959136272255,225.93573284294823,179.12482713231427,0.6163101090266552,"# generated using pymatgen data_YPPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09481981 _cell_length_b 4.09481837 _cell_length_c 3.78970250 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPPd _chemical_formula_sum 'Y1 P1 Pd1' _cell_volume 55.03071273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.66666672 0.33333345 0.49999989 1 Pd Pd2 1 0.33333351 0.66666701 0.49999989 1 " Al4Ti2Y,agm002134207,0.4382898789483012,291.8840700567261,247.51786188222056,1.7144959537211109,"# generated using pymatgen data_Y(TiAl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53244233 _cell_length_b 5.53244233 _cell_length_c 5.53244233 _cell_angle_alpha 121.79351512 _cell_angle_beta 76.31580120 _cell_angle_gamma 76.31580120 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(TiAl2)2 _chemical_formula_sum 'Y1 Ti2 Al4' _cell_volume 125.75631712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.25000013 -0.24999987 1 Ti Ti2 1 -0.50000000 0.75000013 0.25000013 1 Al Al3 1 0.00000000 0.30384970 -0.30384970 1 Al Al4 1 -0.39230060 0.69615068 0.69615068 1 Al Al5 1 0.39230060 0.30385008 0.30385008 1 Al Al6 1 0.00000000 0.69615068 0.30385008 1 " CMo2Pt,agm003632200,0.7150164359389014,336.34937746655464,191.0151334750534,7.310335958767252,"# generated using pymatgen data_Mo2PtC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89873326 _cell_length_b 2.89873225 _cell_length_c 7.00584407 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2PtC _chemical_formula_sum 'Mo2 Pt1 C1' _cell_volume 50.98088893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68046932 1 Mo Mo1 1 0.66666672 0.33333345 0.31953085 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.00000000 0.50000008 1 " O2NaTi,agm003615580,1.3356209859984716,293.40912739458616,214.71698037422556,24.257299363723355,"# generated using pymatgen data_NaTiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92367391 _cell_length_b 2.92367289 _cell_length_c 5.67817236 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiO2 _chemical_formula_sum 'Na1 Ti1 O2' _cell_volume 42.03362698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.50000010 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.33333351 0.66666701 0.79359767 1 O O3 1 0.66666672 0.33333345 0.20640254 1 " Ti2FeRu,agm002744333,0.1280533885295278,336.7610882175979,311.4843882411814,1.2152602953972693e-23,"# generated using pymatgen data_Ti2FeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22402469 _cell_length_b 4.22402469 _cell_length_c 4.22402469 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2FeRu _chemical_formula_sum 'Ti2 Fe1 Ru1' _cell_volume 53.29228569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " V2W,agm001850799,0.6300466518846256,282.160564952846,218.3173403898832,5.954624609246859,"# generated using pymatgen data_V2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98728502 _cell_length_b 4.98728502 _cell_length_c 4.98728502 _cell_angle_alpha 50.89385638 _cell_angle_beta 35.37509590 _cell_angle_gamma 35.37509590 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2W _chemical_formula_sum 'V2 W1' _cell_volume 41.36017438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66800526 0.66800526 1 V V1 1 0.00000000 0.33199487 0.33199487 1 W W2 1 0.00000000 0.00000000 0.00000000 1 " V2MnTc,agm001153394,0.2648371215721484,342.9173501320038,321.38820563716604,0.0381938695520193,"# generated using pymatgen data_MnV2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91919496 _cell_length_b 2.91919496 _cell_length_c 5.83941747 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Tc _chemical_formula_sum 'Mn1 V2 Tc1' _cell_volume 49.76175918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.00000000 1 V V1 1 0.00000000 0.00000000 0.75889258 1 V V2 1 0.00000000 0.00000000 0.24110752 1 Tc Tc3 1 0.50000000 0.50000000 0.50000005 1 " V2WZr,subst1344101,0.9220087725839194,230.25025375038567,190.67303977602623,12.326095157151212,"# generated using pymatgen data_ZrV2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10047329 _cell_length_b 3.10047329 _cell_length_c 6.56390805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrV2W _chemical_formula_sum 'Zr1 V2 W1' _cell_volume 63.09841891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.50000000 0.50000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.78033661 1 V V3 1 0.00000000 0.00000000 0.21966339 1 " Sc2CdIn,agm002732531,0.1620522619647843,206.99881473917395,158.37627253161992,1.070927934541219e-08,"# generated using pymatgen data_Sc2CdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94553829 _cell_length_b 4.94553829 _cell_length_c 4.94553829 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdIn _chemical_formula_sum 'Sc2 Cd1 In1' _cell_volume 85.53142497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " Al4ScZr,agm003204350,0.1485399246034763,312.4853581428977,281.4422483996552,1.5202904715573988e-11,"# generated using pymatgen data_ZrScAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29517618 _cell_length_b 5.29517618 _cell_length_c 5.29517618 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScAl4 _chemical_formula_sum 'Zr1 Sc1 Al4' _cell_volume 104.98475675 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.37496720 1.62503280 -0.37496720 1 Al Al3 1 -0.37496720 1.62503280 -0.87509840 1 Al Al4 1 -0.37496720 1.12490160 -0.37496720 1 Al Al5 1 -0.87509840 1.62503280 -0.37496720 1 " HCr2Ga,agm005112846,0.418957370991049,395.5266693860208,269.58010019193216,1.4860018872181295,"# generated using pymatgen data_Cr2GaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.34316567 _cell_length_b 6.34316644 _cell_length_c 6.34316567 _cell_angle_alpha 24.50051625 _cell_angle_beta 24.50051799 _cell_angle_gamma 24.50051625 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2GaH _chemical_formula_sum 'Cr2 Ga1 H1' _cell_volume 38.59078643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94583461 0.94583075 0.94583461 1 Cr Cr1 1 0.72156892 0.72156597 0.72156892 1 Ga Ga2 1 0.50018885 0.50018681 0.50018885 1 H H3 1 0.33242523 0.33242387 0.33242523 1 " SiZnRh2,agm002738486,0.3381434153181411,221.24521521196624,171.6288127203138,0.2387400339118424,"# generated using pymatgen data_ZnSiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15814796 _cell_length_b 4.15814796 _cell_length_c 4.15814796 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSiRh2 _chemical_formula_sum 'Zn1 Si1 Rh2' _cell_volume 50.83757428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Si Si1 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 " Hf2Ta2,subst1673911,1.6918657068730143,112.67394387497612,91.72530645942246,13.382493172797538,"# generated using pymatgen data_HfTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97022304 _cell_length_b 4.69036792 _cell_length_c 5.75249859 _cell_angle_alpha 90.00000000 _cell_angle_beta 76.64467060 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa _chemical_formula_sum 'Hf2 Ta2' _cell_volume 77.97328176 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15158423 0.75000000 0.14050588 1 Hf Hf1 1 0.84841577 0.25000000 0.85949412 1 Ta Ta2 1 0.57361559 0.75000000 0.61635152 1 Ta Ta3 1 0.42638441 0.25000000 0.38364848 1 " NbPd3,agm001282964,0.2217863159554886,227.40449228009007,211.99617578116852,0.0013859652497289,"# generated using pymatgen data_NbPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83249495 _cell_length_b 4.83249495 _cell_length_c 4.83249495 _cell_angle_alpha 69.10347984 _cell_angle_beta 47.28589029 _cell_angle_gamma 47.28589029 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPd3 _chemical_formula_sum 'Nb1 Pd3' _cell_volume 59.79492748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 -0.50000000 0.75000005 0.25000005 1 Pd Pd2 1 0.00000000 0.50000010 0.50000010 1 Pd Pd3 1 0.50000000 0.25000005 -0.24999995 1 " HTi2ZnMo,agm001620333,0.4948426475776946,312.51085631212555,233.2057492492883,2.783622787478792,"# generated using pymatgen data_Ti2ZnMoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14846091 _cell_length_b 4.14846091 _cell_length_c 3.64691199 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnMoH _chemical_formula_sum 'Ti2 Zn1 Mo1 H1' _cell_volume 62.76236312 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.50000000 0.50000000 0.49999989 1 Mo Mo3 1 0.00000000 0.00000000 0.49999989 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " NbSnV4,subst1766914,3.529774428266788,160.17859510432427,108.82071560923389,31.56880770538159,"# generated using pymatgen data_NbV4Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01779289 _cell_length_b 5.01779289 _cell_length_c 5.01779289 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV4Sn _chemical_formula_sum 'Nb1 V4 Sn1' _cell_volume 89.33531977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.25000000 0.25000000 0.25000000 1 V V2 1 0.62676963 0.62676863 0.11969410 1 V V3 1 0.62676963 0.11969410 0.62676863 1 V V4 1 0.62676963 0.62676863 0.62676863 1 V V5 1 0.11969510 0.62676863 0.62676863 1 " SiScAu,agm003283069,0.2480207005142519,225.4410326439834,177.56052303850757,0.0083916182207861,"# generated using pymatgen data_ScSiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20950627 _cell_length_b 4.20950479 _cell_length_c 6.73680964 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiAu _chemical_formula_sum 'Sc2 Si2 Au2' _cell_volume 103.38249887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.33333351 0.66666701 0.49999988 1 Si Si2 1 0.00000000 0.00000000 0.29170341 1 Si Si3 1 0.00000000 0.00000000 0.70829634 1 Au Au4 1 0.66666672 0.33333345 0.78348755 1 Au Au5 1 0.66666672 0.33333345 0.21651227 1 " LiMgSiPd,agm002158105,0.3475400201045232,302.4493567830481,219.6926365041193,0.3760933382368022,"# generated using pymatgen data_LiMgSiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29872844 _cell_length_b 4.29872844 _cell_length_c 4.29872844 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgSiPd _chemical_formula_sum 'Li1 Mg1 Si1 Pd1' _cell_volume 56.17007901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 -0.50000000 1.50000000 -0.50000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 -0.25000000 0.75000000 -0.25000000 1 " CPHf2,agm002140435,0.4617915901736256,420.8767873470291,282.4253213530111,2.5081156247614533,"# generated using pymatgen data_Hf2PC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37757408 _cell_length_b 3.37757289 _cell_length_c 11.97957636 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2PC _chemical_formula_sum 'Hf4 P2 C2' _cell_volume 118.35364956 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.60389247 1 Hf Hf1 1 0.33333351 0.66666701 0.10389250 1 Hf Hf2 1 0.33333351 0.66666701 0.39610745 1 Hf Hf3 1 0.66666672 0.33333345 0.89610742 1 P P4 1 0.33333351 0.66666701 0.74999996 1 P P5 1 0.66666672 0.33333345 0.24999999 1 C C6 1 0.00000000 0.00000000 0.49999997 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " RuRh3,agm001280572,0.4284087674270845,271.07450020574817,263.06174238463143,1.6221650482868126,"# generated using pymatgen data_RuRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63179267 _cell_length_b 4.63179267 _cell_length_c 4.63179267 _cell_angle_alpha 70.33418547 _cell_angle_beta 48.06656884 _cell_angle_gamma 48.06656884 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh3 _chemical_formula_sum 'Ru1 Rh3' _cell_volume 53.89410622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Rh Rh1 1 0.50000000 0.25000000 -0.25000000 1 Rh Rh2 1 -0.50000000 0.75000000 0.25000000 1 Rh Rh3 1 0.00000000 0.50000000 0.50000000 1 " Mo3Pt,agm003165285,0.7881142230310869,202.92828356777707,164.9508037859307,7.844288832241205,"# generated using pymatgen data_Mo3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92453428 _cell_length_b 3.92453428 _cell_length_c 3.92453428 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Pt _chemical_formula_sum 'Mo3 Pt1' _cell_volume 60.44555676 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Mo Mo1 1 0.00000000 0.50000000 0.00000000 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " MgNbPt2,agm001119286,0.2583433137189394,229.0383672663025,204.75311469578511,0.0174607221290735,"# generated using pymatgen data_MgNbPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86094101 _cell_length_b 2.86094101 _cell_length_c 7.64880304 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbPt2 _chemical_formula_sum 'Mg1 Nb1 Pt2' _cell_volume 62.60532658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.50000000 0.50000000 0.49999993 1 Pt Pt2 1 0.00000000 0.00000000 0.75128334 1 Pt Pt3 1 0.00000000 0.00000000 0.24871655 1 " Ru2LuHf,agm001121975,0.15222974552431,207.63990629481984,186.3339017586179,1.0733614327864533e-10,"# generated using pymatgen data_LuHfRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23479942 _cell_length_b 3.23479942 _cell_length_c 6.53033220 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuHfRu2 _chemical_formula_sum 'Lu1 Hf1 Ru2' _cell_volume 68.33292125 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Hf Hf1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.76345165 1 Ru Ru3 1 0.00000000 0.00000000 0.23654815 1 " TiCrMn2,agm002745409,0.2196661451419892,353.6031227170689,331.9777021285075,0.0017771428199636,"# generated using pymatgen data_TiMn2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03096517 _cell_length_b 4.03096517 _cell_length_c 4.03096517 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn2Cr _chemical_formula_sum 'Ti1 Mn2 Cr1' _cell_volume 46.31398383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.25000000 0.75000000 -0.25000000 1 Mn Mn2 1 -0.75000000 2.25000000 -0.75000000 1 Cr Cr3 1 -0.50000000 1.50000000 -0.50000000 1 " CuZn,agm003190635,0.2204099823635202,213.80730862833212,194.18990756278697,0.0011161479722117,"# generated using pymatgen data_ZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55115553 _cell_length_b 4.55115553 _cell_length_c 4.55115553 _cell_angle_alpha 68.99723165 _cell_angle_beta 47.21833055 _cell_angle_gamma 47.21833055 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu _chemical_formula_sum 'Zn2 Cu2' _cell_volume 49.84498541 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999995 0.24999995 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.50000000 0.24999995 -0.25000005 1 Cu Cu3 1 0.00000000 0.49999985 0.49999985 1 " Tc4YZr,subst181681,2.050459170471699,152.1639291727332,111.76420202479282,19.962973172938664,"# generated using pymatgen data_YZrTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27498007 _cell_length_b 5.27498007 _cell_length_c 5.27498007 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrTc4 _chemical_formula_sum 'Y1 Zr1 Tc4' _cell_volume 103.78807832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12394411 0.62535196 0.62535196 1 Tc Tc1 1 0.62535196 0.62535196 0.62535196 1 Tc Tc2 1 0.62535196 0.12394411 0.62535196 1 Tc Tc3 1 0.62535196 0.62535196 0.12394411 1 Y Y4 1 0.25000000 0.25000000 0.25000000 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 " VRuTa2,agm001230448,0.2716906644347911,287.0087492307247,251.51550629326695,0.0412716187430647,"# generated using pymatgen data_Ta2VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42937675 _cell_length_b 4.42937675 _cell_length_c 3.11149543 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VRu _chemical_formula_sum 'Ta2 V1 Ru1' _cell_volume 61.04560613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.49999986 1 Ru Ru3 1 0.50000000 0.50000000 0.49999986 1 " C4Zr3Nb,agm003260680,0.4401029244006768,559.4250065134263,424.1975164489199,3.001906562208453,"# generated using pymatgen data_Zr3NbC4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.83900998 _cell_length_b 10.83900902 _cell_length_c 10.83900998 _cell_angle_alpha 17.29002099 _cell_angle_beta 17.29002128 _cell_angle_gamma 17.29002099 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3NbC4 _chemical_formula_sum 'Zr3 Nb1 C4' _cell_volume 98.15329953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25114747 0.25114892 0.25114747 1 Zr Zr1 1 0.49999924 0.50000212 0.49999924 1 Zr Zr2 1 0.74885101 0.74885533 0.74885101 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 0.37225925 0.37226139 0.37225925 1 C C5 1 0.12406807 0.12406879 0.12406807 1 C C6 1 0.62773924 0.62774286 0.62773924 1 C C7 1 0.87593042 0.87593546 0.87593042 1 " NTi2Ge,agm002224396,0.4682114173470527,426.0101069273495,306.9386907595024,2.8982023812048903,"# generated using pymatgen data_Ti2GeN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00547307 _cell_length_b 3.00547202 _cell_length_c 12.79251961 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GeN _chemical_formula_sum 'Ti4 Ge2 N2' _cell_volume 100.07191293 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58916441 1 Ti Ti1 1 0.66666672 0.33333345 0.41083559 1 Ti Ti2 1 0.66666672 0.33333345 0.08916441 1 Ti Ti3 1 0.33333351 0.66666701 0.91083562 1 Ge Ge4 1 0.33333351 0.66666701 0.25000000 1 Ge Ge5 1 0.66666672 0.33333345 0.75000002 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.50000000 1 " BeAlRhPt,agm001303066,0.2164099493157724,306.7944947501486,218.05480608671616,0.0008466269649579,"# generated using pymatgen data_BeAlPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11244803 _cell_length_b 4.11244803 _cell_length_c 4.11244803 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlPtRh _chemical_formula_sum 'Be1 Al1 Pt1 Rh1' _cell_volume 49.17974463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50000000 -0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " Cr4ReOs,agm003199669,0.8818731855278513,294.37820406626736,252.4581776760903,15.015664745658611,"# generated using pymatgen data_Cr4ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67964931 _cell_length_b 4.67964931 _cell_length_c 4.67964931 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4ReOs _chemical_formula_sum 'Cr4 Re1 Os1' _cell_volume 72.46443787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37425580 1.12276740 -0.37425580 1 Cr Cr1 1 -0.37425580 1.62574420 -0.37425580 1 Cr Cr2 1 -0.37425580 1.62574420 -0.87723260 1 Cr Cr3 1 -0.87723260 1.62574420 -0.37425580 1 Re Re4 1 0.00000000 0.00000000 0.00000000 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " Si4Ni2Cu,agm002242986,0.3175343442020585,327.7682400467209,255.8738053536181,0.2118205479911027,"# generated using pymatgen data_Cu(Si2Ni)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08877417 _cell_length_b 8.08877334 _cell_length_c 8.08877417 _cell_angle_alpha 26.27388086 _cell_angle_beta 26.27386806 _cell_angle_gamma 26.27388086 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu(Si2Ni)2 _chemical_formula_sum 'Cu1 Si4 Ni2' _cell_volume 91.38231045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999961 0.50000151 0.49999961 1 Si Si1 1 0.30133662 0.30133776 0.30133662 1 Si Si2 1 0.10932188 0.10932230 0.10932188 1 Si Si3 1 0.69866260 0.69866526 0.69866260 1 Si Si4 1 0.89067733 0.89068072 0.89067733 1 Ni Ni5 1 0.39962365 0.39962517 0.39962365 1 Ni Ni6 1 0.60037556 0.60037785 0.60037556 1 " LiHf2Re,agm002692862,0.393073610443661,206.6071724155695,148.54391620336813,0.573003420723236,"# generated using pymatgen data_LiHf2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59565006 _cell_length_b 4.59565006 _cell_length_c 4.59565006 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf2Re _chemical_formula_sum 'Li1 Hf2 Re1' _cell_volume 68.63187397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.75000000 0.75000000 0.75000000 1 Hf Hf2 1 0.25000000 0.25000000 0.25000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " Sc2YZr,agm003184594,0.581841571296396,187.19499492113655,168.25781218160773,3.5926458442892053,"# generated using pymatgen data_YZrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60503307 _cell_length_b 5.60503307 _cell_length_c 5.60503307 _cell_angle_alpha 71.75604351 _cell_angle_beta 48.96409737 _cell_angle_gamma 48.96409737 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrSc2 _chemical_formula_sum 'Y1 Zr1 Sc2' _cell_volume 98.01192889 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 0.49999985 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.50000000 0.74999980 0.24999980 1 Sc Sc3 1 0.50000000 0.24999980 0.74999980 1 " BRh3La,agm002406502,0.2314970055400332,259.76422955696233,179.261483769695,0.0026866484819745,"# generated using pymatgen data_LaBRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22482118 _cell_length_b 4.22482118 _cell_length_c 4.22482118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBRh3 _chemical_formula_sum 'La1 B1 Rh3' _cell_volume 75.40931505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000000 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.00000000 1 " HTi3Hf,agm002488868,1.7795358693698469,200.82397456928723,135.25083197107034,21.23631932769033,"# generated using pymatgen data_HfTi3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17261944 _cell_length_b 4.17261944 _cell_length_c 4.17261944 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi3H _chemical_formula_sum 'Hf1 Ti3 H1' _cell_volume 72.64844634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.50000000 1 Ti Ti3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " AlTi2W,agm001197827,0.4692643252625069,272.6980171260217,224.9507898467893,2.142208993052095,"# generated using pymatgen data_Ti2AlW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29665117 _cell_length_b 4.29665117 _cell_length_c 3.36838976 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlW _chemical_formula_sum 'Ti2 Al1 W1' _cell_volume 62.18455497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 0.00000000 0.00000000 0.50000026 1 W W3 1 0.50000000 0.50000000 0.50000026 1 " NbTaRe2,agm002166946,0.1801328992726791,255.4548936520027,239.09985768149335,3.734875822304374e-06,"# generated using pymatgen data_TaNbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48265748 _cell_length_b 4.48265748 _cell_length_c 4.48265748 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbRe2 _chemical_formula_sum 'Ta1 Nb1 Re2' _cell_volume 63.69299475 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Re Re2 1 0.25000000 0.25000000 0.25000000 1 Re Re3 1 0.75000000 0.75000000 0.75000000 1 " Al5V2Zr,agm002252034,0.3776648274902148,287.48272633851883,228.9951946643212,0.6913049821181225,"# generated using pymatgen data_ZrAl5V2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53657995 _cell_length_b 8.53657995 _cell_length_c 8.53657995 _cell_angle_alpha 37.76985744 _cell_angle_beta 26.46089698 _cell_angle_gamma 26.46089698 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5V2 _chemical_formula_sum 'Zr1 Al5 V2' _cell_volume 123.32528902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 0.49999993 1 Al Al2 1 0.50000000 0.13441795 -0.36558205 1 Al Al3 1 -0.50000000 0.63441795 0.13441795 1 Al Al4 1 -0.50000000 0.86558200 0.36558200 1 Al Al5 1 0.50000000 0.36558200 -0.13441800 1 V V6 1 0.00000000 0.24585015 0.24585015 1 V V7 1 0.00000000 0.75414973 0.75414973 1 " ScHf,agm004456279,0.7511555842620607,175.974060184516,146.20295382302464,6.246047243067442,"# generated using pymatgen data_HfSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12525286 _cell_length_b 3.12525286 _cell_length_c 4.51782803 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSc _chemical_formula_sum 'Hf1 Sc1' _cell_volume 44.12655443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 0.50000014 1 " TiMoRe2,agm001228964,0.3124486594662577,278.33857265384853,253.24384752070137,0.1813484057422792,"# generated using pymatgen data_TiRe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37726285 _cell_length_b 4.37726285 _cell_length_c 3.09333724 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRe2Mo _chemical_formula_sum 'Ti1 Re2 Mo1' _cell_volume 59.26967184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.00000000 0.50000000 0.00000000 1 Re Re2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.49999986 1 " NTi,agm002164920,0.6784066444989836,605.1113865929506,500.5477631158474,16.68619796763032,"# generated using pymatgen data_TiN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48018154 _cell_length_b 3.48018032 _cell_length_c 4.16753479 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiN _chemical_formula_sum 'Ti2 N2' _cell_volume 43.71328662 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999996 1 Ti Ti1 1 0.66666672 0.33333345 0.24999996 1 N N2 1 0.33333351 0.66666701 0.24999996 1 N N3 1 0.66666672 0.33333345 0.74999996 1 " CNiY2Hg,agm001613913,0.5300735437497633,322.8863646228495,180.55629475166947,2.815938665471235,"# generated using pymatgen data_Y2NiHgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98390419 _cell_length_b 4.98390419 _cell_length_c 3.69547525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2NiHgC _chemical_formula_sum 'Y2 Ni1 Hg1 C1' _cell_volume 91.79302202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.50000013 1 Hg Hg3 1 0.50000000 0.50000000 0.50000013 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " LiSiCuRh,agm001305334,0.4797049711533979,251.79053794744345,171.7771253217581,1.802931015338323,"# generated using pymatgen data_LiCuSiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03933456 _cell_length_b 4.03933456 _cell_length_c 4.03933456 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuSiRh _chemical_formula_sum 'Li1 Cu1 Si1 Rh1' _cell_volume 46.60306488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " HTi3Sb,agm002491697,0.8238627594974756,250.8851861480641,171.60610701093412,8.99911416990111,"# generated using pymatgen data_Ti3SbH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10834028 _cell_length_b 4.10834028 _cell_length_c 4.10834028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3SbH _chemical_formula_sum 'Ti3 Sb1 H1' _cell_volume 69.34245667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " HGaTc2,agm005112841,0.6525338839857086,397.1565718830902,258.5620018997449,7.801304205016633,"# generated using pymatgen data_GaTc2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54590075 _cell_length_b 6.54590141 _cell_length_c 6.54590075 _cell_angle_alpha 25.11037325 _cell_angle_beta 25.11038492 _cell_angle_gamma 25.11037325 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTc2H _chemical_formula_sum 'Ga1 Tc2 H1' _cell_volume 44.44329514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50054334 0.50054134 0.50054334 1 Tc Tc1 1 0.94358578 0.94358202 0.94358578 1 Tc Tc2 1 0.72350621 0.72350333 0.72350621 1 H H3 1 0.33238104 0.33237972 0.33238104 1 " CaScHg2,agm002141769,0.3640871483835977,140.72280071991307,96.27295362488572,0.2289169456757953,"# generated using pymatgen data_CaScHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06454215 _cell_length_b 5.06454215 _cell_length_c 5.06454215 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScHg2 _chemical_formula_sum 'Ca1 Sc1 Hg2' _cell_volume 91.85558585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 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 " TiMnTa2,agm001116211,0.5204423659759952,257.08911226203185,217.59816190118056,3.158480849270373,"# generated using pymatgen data_Ta2TiMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05181788 _cell_length_b 3.05181788 _cell_length_c 6.59286963 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiMn _chemical_formula_sum 'Ta2 Ti1 Mn1' _cell_volume 61.40330022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77280269 1 Ta Ta1 1 0.00000000 0.00000000 0.22719713 1 Ti Ti2 1 0.50000000 0.50000000 0.49999991 1 Mn Mn3 1 0.50000000 0.50000000 0.00000000 1 " RuTaOs2,agm003183832,0.7649379818531872,190.22772966187887,173.67687920910993,7.700372131303639,"# generated using pymatgen data_TaOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75901717 _cell_length_b 4.75901717 _cell_length_c 4.75901717 _cell_angle_alpha 70.36484012 _cell_angle_beta 48.08596939 _cell_angle_gamma 48.08596939 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs2Ru _chemical_formula_sum 'Ta1 Os2 Ru1' _cell_volume 58.49160959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999980 0.24999980 1 Os Os1 1 0.00000000 0.49999985 0.49999985 1 Os Os2 1 0.50000000 0.24999980 0.74999980 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " CrMn2,subst1101646,1.3924000952051887,247.58489072797167,220.18430256816703,25.6670810406091,"# generated using pymatgen data_Mn2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90263348 _cell_length_b 3.90263348 _cell_length_c 2.41968118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Cr _chemical_formula_sum 'Mn2 Cr1' _cell_volume 31.91569525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.30092700 1 Mn Mn2 1 0.66666700 0.33333300 0.69907300 1 " AlTiRuOs,agm001291425,0.4193689216651335,269.15446493383365,230.8387903689851,1.2766692048180892,"# generated using pymatgen data_TiAlOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27571308 _cell_length_b 4.27571308 _cell_length_c 4.27571308 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlOsRu _chemical_formula_sum 'Ti1 Al1 Os1 Ru1' _cell_volume 55.27269830 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " P2Ru2Ba,agm002306654,0.2615434599477151,294.3896608173696,202.488351823326,0.0204283965935273,"# generated using pymatgen data_Ba(PRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63439644 _cell_length_b 6.63439644 _cell_length_c 6.63439644 _cell_angle_alpha 50.68878781 _cell_angle_beta 35.23762937 _cell_angle_gamma 35.23762937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(PRu)2 _chemical_formula_sum 'Ba1 P2 Ru2' _cell_volume 96.71388574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.00000000 0.65527272 0.65527272 1 P P2 1 0.00000000 0.34472718 0.34472718 1 Ru Ru3 1 -0.50000000 0.74999997 0.24999997 1 Ru Ru4 1 0.50000000 0.24999997 -0.25000003 1 " GaYRh2,agm001206884,0.1541108493863617,197.05932970634973,163.6383580014919,2.7351437696190684e-10,"# generated using pymatgen data_YGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30568528 _cell_length_b 4.30568528 _cell_length_c 3.47014122 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGaRh2 _chemical_formula_sum 'Y1 Ga1 Rh2' _cell_volume 64.33269037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999975 1 Ga Ga1 1 0.50000000 0.50000000 0.49999975 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " SSc2Se,agm005110884,0.1329259481835881,323.6510075640975,285.7893845071891,4.44957134932826e-19,"# generated using pymatgen data_Sc2SeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73872407 _cell_length_b 6.73872338 _cell_length_c 6.73872407 _cell_angle_alpha 31.29082305 _cell_angle_beta 31.29080378 _cell_angle_gamma 31.29082305 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SeS _chemical_formula_sum 'Sc2 Se1 S1' _cell_volume 73.26247323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92613841 0.92614139 0.92613841 1 Sc Sc1 1 0.74067387 0.74067624 0.74067387 1 Se Se2 1 0.50151060 0.50151221 0.50151060 1 S S3 1 0.33166087 0.33166194 0.33166087 1 " AlTiHf2,agm001197839,0.4140784183709698,221.3790587975992,192.153257121456,0.9928868798879814,"# generated using pymatgen data_Hf2TiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22064650 _cell_length_b 4.22064650 _cell_length_c 4.14903479 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TiAl _chemical_formula_sum 'Hf2 Ti1 Al1' _cell_volume 73.91031216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.00000000 0.00000000 0.49999980 1 Al Al3 1 0.50000000 0.50000000 0.49999980 1 " AlNi2Ga,agm001134876,0.303899074364289,240.40952240072497,199.69001899750648,0.1104672169971697,"# generated using pymatgen data_AlGaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85522907 _cell_length_b 2.85522907 _cell_length_c 5.78271829 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaNi2 _chemical_formula_sum 'Al1 Ga1 Ni2' _cell_volume 47.14264551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Ga Ga1 1 0.50000000 0.50000000 0.50000000 1 Ni Ni2 1 0.00000000 0.00000000 0.75073875 1 Ni Ni3 1 0.00000000 0.00000000 0.24926125 1 " AlCrOs,agm003161511,0.2554117253395288,344.3170393701002,279.8025781839922,0.0203527697487685,"# generated using pymatgen data_AlCrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02822921 _cell_length_b 5.02822921 _cell_length_c 5.02822921 _cell_angle_alpha 47.99013143 _cell_angle_beta 33.42274217 _cell_angle_gamma 33.42274217 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCrOs _chemical_formula_sum 'Al1 Cr1 Os1' _cell_volume 38.41320804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99679599 0.99679599 1 Cr Cr1 1 0.00000000 0.32933126 0.32933126 1 Os Os2 1 0.00000000 0.67387231 0.67387231 1 " Cu4NbRh,agm001173960,0.2227302878837541,223.97831378140785,199.8459062845496,0.0014250358036493,"# generated using pymatgen data_NbCu4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72888380 _cell_length_b 4.72888380 _cell_length_c 4.72888380 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCu4Rh _chemical_formula_sum 'Nb1 Cu4 Rh1' _cell_volume 74.77577597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.87608720 1.62536240 -0.37463760 1 Cu Cu2 1 -0.37463760 1.12391280 -0.37463760 1 Cu Cu3 1 -0.37463760 1.62536240 -0.87608720 1 Cu Cu4 1 -0.37463760 1.62536240 -0.37463760 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " CrMoNbRu,subst1765704,1.1872002811467093,203.74696134005336,183.9365296010402,17.515832009370744,"# generated using pymatgen data_NbCrMoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33260378 _cell_length_b 4.33260378 _cell_length_c 4.33260378 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCrMoRu _chemical_formula_sum 'Nb1 Cr1 Mo1 Ru1' _cell_volume 57.50848465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Nb Nb2 1 0.75000000 0.75000000 0.75000000 1 Cr Cr3 1 0.25000000 0.25000000 0.25000000 1 " Nb6TaPt,agm003763536,0.9656280897880508,201.95719487516035,181.0677623429095,12.623894471428638,"# generated using pymatgen data_TaNb6Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18219271 _cell_length_b 5.18219271 _cell_length_c 5.18219271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb6Pt _chemical_formula_sum 'Ta1 Nb6 Pt1' _cell_volume 139.16841399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Nb Nb1 1 0.00000000 0.50000000 0.24880760 1 Nb Nb2 1 0.75119240 0.00000000 0.50000000 1 Nb Nb3 1 0.50000000 0.24880760 0.00000000 1 Nb Nb4 1 0.24880760 0.00000000 0.50000000 1 Nb Nb5 1 0.00000000 0.50000000 0.75119240 1 Nb Nb6 1 0.50000000 0.75119240 0.00000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 " LiZn2Au,agm003175613,0.4187614249897032,207.08614695649732,119.80812941924684,0.6591360895801424,"# generated using pymatgen data_LiZn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32486488 _cell_length_b 4.32486488 _cell_length_c 4.32486488 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn2Au _chemical_formula_sum 'Li1 Zn2 Au1' _cell_volume 57.20086963 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Zn Zn2 1 0.25000000 0.25000000 0.25000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " Ti2MoRh,agm001228279,0.4073747506074899,281.1162483924226,259.258719130532,1.224159824398021,"# generated using pymatgen data_Ti2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38326478 _cell_length_b 4.38326478 _cell_length_c 3.06549759 _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 58.89743612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.50000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " ZrMoTa2,agm003183384,0.8071686578798116,190.53964819897016,159.71366083660592,7.980504584282385,"# generated using pymatgen data_ZrTa2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22126571 _cell_length_b 3.22126571 _cell_length_c 6.94474608 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTa2Mo _chemical_formula_sum 'Zr1 Ta2 Mo1' _cell_volume 72.06252427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.00000000 0.00000000 0.72095286 1 Ta Ta2 1 0.00000000 0.00000000 0.27904705 1 Mo Mo3 1 0.50000000 0.50000000 0.49999995 1 " HfTaV2,subst1674194,1.974318154987484,162.1895262881776,121.39295645897856,20.86504061539305,"# generated using pymatgen data_HfTaV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18370145 _cell_length_b 3.18370145 _cell_length_c 6.44518362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaV2 _chemical_formula_sum 'Hf1 Ta1 V2' _cell_volume 65.32809056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77630427 1 V V1 1 0.00000000 0.00000000 0.22369573 1 Hf Hf2 1 0.50000000 0.50000000 0.50000000 1 Ta Ta3 1 0.50000000 0.50000000 0.00000000 1 " TaPt3,agm001281815,0.2432268553925294,181.3487526758212,169.090492411299,0.0058883363624586,"# generated using pymatgen data_TaPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86994219 _cell_length_b 4.86994219 _cell_length_c 4.86994219 _cell_angle_alpha 69.27079696 _cell_angle_beta 47.39222963 _cell_angle_gamma 47.39222963 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPt3 _chemical_formula_sum 'Ta1 Pt3' _cell_volume 61.39359318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 -0.50000000 0.74999990 0.24999990 1 Pt Pt2 1 0.00000000 0.49999985 0.49999985 1 Pt Pt3 1 0.50000000 0.24999990 -0.25000010 1 " Mn2Re6Y4,subst94856,0.6615817415186244,184.29542796550703,150.87297618914656,4.707615469728877,"# generated using pymatgen data_Y2MnRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28636644 _cell_length_b 5.28636644 _cell_length_c 8.67704911 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MnRe3 _chemical_formula_sum 'Y4 Mn2 Re6' _cell_volume 209.99899484 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43866595 1 Y Y1 1 0.66666700 0.33333300 0.56133405 1 Y Y2 1 0.66666700 0.33333300 0.93866595 1 Y Y3 1 0.33333300 0.66666600 0.06133405 1 Mn Mn4 1 1.00000000 1.00000000 1.00000000 1 Mn Mn5 1 0.00000000 0.00000000 0.50000000 1 Re Re6 1 0.16779117 0.33558235 0.75000000 1 Re Re7 1 0.16779117 0.83220883 0.75000000 1 Re Re8 1 0.33558335 0.16779217 0.25000000 1 Re Re9 1 0.83220783 0.66441665 0.25000000 1 Re Re10 1 0.66441665 0.83220883 0.75000000 1 Re Re11 1 0.83220783 0.16779117 0.25000000 1 " V2NiRh,agm001229833,0.5131564019490451,273.19671224963326,247.00151127071717,3.393721484630921,"# generated using pymatgen data_V2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65725534 _cell_length_b 3.65725534 _cell_length_c 3.68334986 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2NiRh _chemical_formula_sum 'V2 Ni1 Rh1' _cell_volume 49.26670737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 V V1 1 0.50000000 0.00000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.50000020 1 Rh Rh3 1 0.50000000 0.50000000 0.50000020 1 " NTiZr2In,agm001614624,0.425568650709151,295.91671511334704,199.5692032844306,1.1940156537798086,"# generated using pymatgen data_Zr2TiInN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54006898 _cell_length_b 4.54006898 _cell_length_c 4.04861105 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiInN _chemical_formula_sum 'Zr2 Ti1 In1 N1' _cell_volume 83.45088739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000022 1 In In3 1 0.50000000 0.50000000 0.50000022 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " CrNbTaOs,agm001391474,0.1638875704440822,295.2488159952867,265.1093540785223,3.6422207108425104e-08,"# generated using pymatgen data_TaNbCrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40059651 _cell_length_b 4.40059651 _cell_length_c 4.40059651 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbCrOs _chemical_formula_sum 'Ta1 Nb1 Cr1 Os1' _cell_volume 60.25868530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Cr Cr2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " SiWOs2,agm003192873,0.8123681012784227,187.54349944595617,154.16079219229297,7.812647594493489,"# generated using pymatgen data_SiOs2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85922172 _cell_length_b 2.85922172 _cell_length_c 6.68798550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiOs2W _chemical_formula_sum 'Si1 Os2 W1' _cell_volume 54.67527682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 0.78065528 1 Os Os2 1 0.00000000 0.00000000 0.21934463 1 W W3 1 0.50000000 0.50000000 0.49999991 1 " TiVTc2,agm001116890,0.3348242154939694,316.05446508826503,293.8338976254969,0.3778195666092537,"# generated using pymatgen data_TiVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02473141 _cell_length_b 3.02473141 _cell_length_c 6.07477076 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVTc2 _chemical_formula_sum 'Ti1 V1 Tc2' _cell_volume 55.57807840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 V V1 1 0.50000000 0.50000000 0.00000000 1 Tc Tc2 1 0.00000000 0.00000000 0.75786258 1 Tc Tc3 1 0.00000000 0.00000000 0.24213732 1 " Ti2ZnMo,agm001228515,0.4764597924474114,263.3569718332751,228.14067712519255,2.31983313757748,"# generated using pymatgen data_Ti2ZnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25409632 _cell_length_b 4.25409632 _cell_length_c 3.31768464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnMo _chemical_formula_sum 'Ti2 Zn1 Mo1' _cell_volume 60.04125217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.50000013 1 Mo Mo3 1 0.50000000 0.50000000 0.50000013 1 " HMoReTc2,subst1453756,1.1951505107230025,252.47803959809997,184.6031349736852,18.03230454877277,"# generated using pymatgen data_ReTc2MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90465363 _cell_length_b 3.90465363 _cell_length_c 3.93967134 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2MoH _chemical_formula_sum 'Re1 Tc2 Mo1 H1' _cell_volume 60.06548999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 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 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ni2MoRu,agm003183208,0.4105539807315769,259.420890823513,243.67443755740996,1.2006114259960488,"# generated using pymatgen data_Ni2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49212424 _cell_length_b 4.49212424 _cell_length_c 4.49212424 _cell_angle_alpha 70.62965015 _cell_angle_beta 48.25346947 _cell_angle_gamma 48.25346947 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2MoRu _chemical_formula_sum 'Ni2 Mo1 Ru1' _cell_volume 49.43426672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 -0.50000000 0.75000010 0.25000010 1 Mo Mo2 1 0.50000000 0.25000010 -0.24999990 1 Ru Ru3 1 0.00000000 0.50000025 0.50000025 1 " Cr4IrTa,subst425300,0.7673763086735507,292.693404640691,253.47927734185552,11.344799411685056,"# generated using pymatgen data_TaCr4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75746986 _cell_length_b 4.75746986 _cell_length_c 4.75746986 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCr4Ir _chemical_formula_sum 'Ta1 Cr4 Ir1' _cell_volume 76.14004651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.11816616 0.62727728 0.62727728 1 Cr Cr1 1 0.62727728 0.62727728 0.62727728 1 Cr Cr2 1 0.62727728 0.11816616 0.62727728 1 Cr Cr3 1 0.62727728 0.62727728 0.11816616 1 Ir Ir4 1 0.25000000 0.25000000 0.25000000 1 Ta Ta5 1 0.00000000 0.00000000 0.00000000 1 " Cr4WZr,subst228432,0.6745807105569448,281.50941452011733,241.5132640005809,7.9246672476186015,"# generated using pymatgen data_ZrCr4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87338682 _cell_length_b 4.87338682 _cell_length_c 4.87338682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCr4W _chemical_formula_sum 'Zr1 Cr4 W1' _cell_volume 81.84226766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12675056 0.62441615 0.62441615 1 Cr Cr1 1 0.62441615 0.62441615 0.62441615 1 Cr Cr2 1 0.62441615 0.12675056 0.62441615 1 Cr Cr3 1 0.62441615 0.62441615 0.12675056 1 W W4 1 0.25000000 0.25000000 0.25000000 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 " NbMoTc2,agm002713597,0.8662206721326936,235.1803523564189,222.9818157066739,12.744467811087423,"# generated using pymatgen data_NbTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41393545 _cell_length_b 4.41393545 _cell_length_c 4.41393545 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Mo _chemical_formula_sum 'Nb1 Tc2 Mo1' _cell_volume 60.80831022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.25000000 0.25000000 0.25000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " V2WRe,agm002747784,0.2122340162923431,325.77744349663504,284.3260657037975,0.0007092248343415,"# generated using pymatgen data_V2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28041696 _cell_length_b 4.28041696 _cell_length_c 4.28041696 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReW _chemical_formula_sum 'V2 Re1 W1' _cell_volume 55.45532195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " HfNb2V,subst1672383,4.368957707519948,109.76819075644012,71.12548262661753,24.92442975903268,"# generated using pymatgen data_HfNb2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27869859 _cell_length_b 4.59048998 _cell_length_c 4.59048998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2V _chemical_formula_sum 'Hf1 Nb2 V1' _cell_volume 69.09069825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V3 1 0.50000000 0.00000000 0.00000000 1 " Ir2Nb3Pt,subst1396634,0.5832472737544842,206.64506803809363,178.43589025529255,3.843361742766148,"# generated using pymatgen data_Nb3Ir2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82411724 _cell_length_b 2.82411724 _cell_length_c 11.80978978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ir2Pt _chemical_formula_sum 'Nb3 Ir2 Pt1' _cell_volume 94.19061035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.67280324 1 Nb Nb2 1 0.00000000 0.00000000 0.32719676 1 Ir Ir3 1 0.50000000 0.50000000 0.83433707 1 Ir Ir4 1 0.50000000 0.50000000 0.16566293 1 Pt Pt5 1 0.50000000 0.50000000 0.50000000 1 " Al2CoCu,agm002633556,0.295106132468476,279.77440745488383,228.14967055655083,0.0943951437857897,"# generated using pymatgen data_Al2CoCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08081183 _cell_length_b 4.08081183 _cell_length_c 4.08081183 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoCu _chemical_formula_sum 'Al2 Co1 Cu1' _cell_volume 48.05346504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 -0.50000000 1.50000000 -0.50000000 1 " RuTa2,agm003295295,0.288353907325346,231.0619413990348,215.3048625263452,0.0698637065596443,"# generated using pymatgen data_Ta2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49986104 _cell_length_b 4.49985946 _cell_length_c 5.48043926 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Ru _chemical_formula_sum 'Ta4 Ru2' _cell_volume 96.10456166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.33199506 1 Ta Ta1 1 0.33333351 0.66666701 0.66800478 1 Ta Ta2 1 0.00000000 0.00000000 0.49999992 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.66666672 0.33333345 0.83783349 1 Ru Ru5 1 0.33333351 0.66666701 0.16216635 1 " Ti3Tc2Re,agm003435987,0.4006617264120811,287.9515905407204,252.16206025083252,1.0850957050517414,"# generated using pymatgen data_Ti3ReTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07489847 _cell_length_b 3.07489847 _cell_length_c 9.21558756 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3ReTc2 _chemical_formula_sum 'Ti3 Re1 Tc2' _cell_volume 87.13338604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66813063 1 Ti Ti2 1 0.00000000 0.00000000 0.33186937 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 Tc Tc4 1 0.50000000 0.50000000 0.83393828 1 Tc Tc5 1 0.50000000 0.50000000 0.16606172 1 " Al5ZrRh,agm002196523,0.2809400461853605,308.0318944397679,264.5318530053951,0.064426611656325,"# generated using pymatgen data_ZrAl5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15969429 _cell_length_b 4.15969429 _cell_length_c 6.75011062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Rh _chemical_formula_sum 'Zr1 Al5 Rh1' _cell_volume 116.79754586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.29747526 1 Al Al2 1 0.00000000 0.50000000 0.70252468 1 Al Al3 1 0.50000000 0.00000000 0.29747526 1 Al Al4 1 0.50000000 0.00000000 0.70252468 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Rh Rh6 1 0.00000000 0.00000000 0.49999994 1 " VNbW2,agm001146209,0.3575995534574313,263.3776574558409,216.65033137350565,0.4547981599700441,"# generated using pymatgen data_NbVW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13141354 _cell_length_b 3.13141354 _cell_length_c 6.25913827 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVW2 _chemical_formula_sum 'Nb1 V1 W2' _cell_volume 61.37554982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 V V1 1 0.50000000 0.50000000 0.00000000 1 W W2 1 0.00000000 0.00000000 0.76063161 1 W W3 1 0.00000000 0.00000000 0.23936854 1 " LiPRh,agm002158647,1.0137274287157525,227.31268035968463,148.2366451626944,11.364332846404263,"# generated using pymatgen data_LiPRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88433904 _cell_length_b 3.88433904 _cell_length_c 5.85547019 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPRh _chemical_formula_sum 'Li2 P2 Rh2' _cell_volume 88.34786008 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34377959 1 Li Li1 1 0.50000000 0.00000000 0.65622061 1 P P2 1 0.00000000 0.50000000 0.77427600 1 P P3 1 0.50000000 0.00000000 0.22572420 1 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 Rh Rh5 1 0.50000000 0.50000000 0.00000000 1 " Cr5Os,subst519149,0.6888226482185751,296.54715135317406,250.93962424106184,8.694174407918144,"# generated using pymatgen data_Cr5Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83341211 _cell_length_b 2.83341211 _cell_length_c 8.71747435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr5Os _chemical_formula_sum 'Cr5 Os1' _cell_volume 69.98583841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.81471020 1 Cr Cr1 1 0.00000000 0.00000000 0.18528980 1 Cr Cr2 1 0.50000000 0.50000000 0.66090815 1 Cr Cr3 1 0.50000000 0.50000000 0.33909185 1 Cr Cr4 1 0.00000000 0.00000000 0.50000000 1 Os Os5 1 0.50000000 0.50000000 0.00000000 1 " CHf2Tl,agm005117817,0.1773355359196239,342.4440001086471,183.6211242393107,1.483253247213663e-06,"# generated using pymatgen data_Hf2TlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61858312 _cell_length_b 7.61858333 _cell_length_c 7.61858312 _cell_angle_alpha 25.02164728 _cell_angle_beta 25.02163615 _cell_angle_gamma 25.02164728 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TlC _chemical_formula_sum 'Hf2 Tl1 C1' _cell_volume 69.59793292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94589124 0.94589124 0.94589124 1 Hf Hf1 1 0.72156672 0.72156672 0.72156672 1 Tl Tl2 1 0.50019200 0.50019200 0.50019200 1 C C3 1 0.33233586 0.33233586 0.33233586 1 " Mo2Re6Zr4,subst192698,0.9710683863372872,193.28073222998313,169.4240389575913,11.942761897136092,"# generated using pymatgen data_Zr2Re3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28678965 _cell_length_b 5.28678964 _cell_length_c 8.60285069 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Re3Mo _chemical_formula_sum 'Zr4 Re6 Mo2' _cell_volume 208.23660684 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43763115 1 Zr Zr1 1 0.66666700 0.33333300 0.93763115 1 Zr Zr2 1 0.66666700 0.33333300 0.56236885 1 Zr Zr3 1 0.33333300 0.66666700 0.06236885 1 Re Re4 1 0.65788304 0.82894202 0.75000000 1 Re Re5 1 0.34211796 0.17105898 0.25000000 1 Re Re6 1 0.82894102 0.17105798 0.25000000 1 Re Re7 1 0.17105898 0.34211696 0.75000000 1 Re Re8 1 0.17105898 0.82894202 0.75000000 1 Re Re9 1 0.82894102 0.65788304 0.25000000 1 Mo Mo10 1 0.00000000 0.00000000 0.50000000 1 Mo Mo11 1 1.00000000 1.00000000 1.00000000 1 " NbMoRe2,agm001149741,0.6930790831329481,228.31333398333015,209.43601826521424,7.349484997494377,"# generated using pymatgen data_NbRe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13433566 _cell_length_b 3.13433566 _cell_length_c 6.29369585 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRe2Mo _chemical_formula_sum 'Nb1 Re2 Mo1' _cell_volume 61.82964563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.00000000 0.00000000 0.74735805 1 Re Re2 1 0.00000000 0.00000000 0.25264205 1 Mo Mo3 1 0.50000000 0.50000000 0.50000005 1 " Zn4MoHf,agm001187882,0.2255437315275393,223.15298342256148,206.6292541903336,0.0018917144737042,"# generated using pymatgen data_HfZn4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97200700 _cell_length_b 4.97200700 _cell_length_c 4.97200700 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZn4Mo _chemical_formula_sum 'Hf1 Zn4 Mo1' _cell_volume 86.91209040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.87698900 1.62566300 -0.37433700 1 Zn Zn2 1 -0.37433700 1.12301100 -0.37433700 1 Zn Zn3 1 -0.37433700 1.62566300 -0.87698900 1 Zn Zn4 1 -0.37433700 1.62566300 -0.37433700 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " HMnMoTc2,subst1131364,1.1841585519037934,254.7574077039464,177.3084795232226,17.140435327814025,"# generated using pymatgen data_MnTc2MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86987175 _cell_length_b 3.86987175 _cell_length_c 3.74057305 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTc2MoH _chemical_formula_sum 'Mn1 Tc2 Mo1 H1' _cell_volume 56.01847544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000000 1 Mn Mn2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " Ga2SrRh2,agm002922116,0.2045098340826796,199.70425350973284,156.3022884057633,0.0001559144434127,"# generated using pymatgen data_Sr(GaRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89158548 _cell_length_b 5.89158548 _cell_length_c 5.89158548 _cell_angle_alpha 62.44203828 _cell_angle_beta 43.00259195 _cell_angle_gamma 43.00259195 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(GaRh)2 _chemical_formula_sum 'Sr1 Ga2 Rh2' _cell_volume 93.97489546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.00000000 0.63515836 0.63515836 1 Ga Ga2 1 0.00000000 0.36484199 0.36484199 1 Rh Rh3 1 -0.50000000 0.75000009 0.25000009 1 Rh Rh4 1 0.50000000 0.25000009 -0.24999991 1 " HRu,agm004467156,0.4690798515776225,498.06488550781546,324.69170826226195,3.0930312044339785,"# generated using pymatgen data_HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79716828 _cell_length_b 2.79716828 _cell_length_c 2.79716828 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HRu _chemical_formula_sum 'H1 Ru1' _cell_volume 15.47536083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.50000000 0.50000000 0.50000000 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 " ScCuRh2,agm002354502,0.4512168942513881,196.95059633517351,178.02572338028057,1.4165031294786337,"# generated using pymatgen data_ScCuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90947919 _cell_length_b 3.90947919 _cell_length_c 3.69539220 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuRh2 _chemical_formula_sum 'Sc1 Cu1 Rh2' _cell_volume 56.48047627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000011 1 Rh Rh3 1 0.50000000 0.00000000 0.50000011 1 " B2C2Y,agm002136744,0.4430172167045953,626.3340390124247,440.12070425359815,3.217932284179628,"# generated using pymatgen data_Y(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33247163 _cell_length_b 5.33247163 _cell_length_c 3.51113395 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(BC)2 _chemical_formula_sum 'Y2 B4 C4' _cell_volume 99.83998469 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13611430 0.63611430 0.50000000 1 B B3 1 0.63611430 0.86388570 0.50000000 1 B B4 1 0.86388570 0.36388570 0.50000000 1 B B5 1 0.36388570 0.13611430 0.50000000 1 C C6 1 0.83772960 0.66227040 0.50000000 1 C C7 1 0.33772960 0.83772960 0.50000000 1 C C8 1 0.66227040 0.16227040 0.50000000 1 C C9 1 0.16227040 0.33772960 0.50000000 1 " Tc2HfW,agm001227436,0.2229766946294763,249.18837674163748,228.2620626335465,0.0016643268166751,"# generated using pymatgen data_HfTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46712825 _cell_length_b 4.46712825 _cell_length_c 3.15306887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2W _chemical_formula_sum 'Hf1 Tc2 W1' _cell_volume 62.92022971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.50000014 1 " HNb2MoAu,agm001611173,0.68600112673202,264.6512800075768,183.59419465857547,6.321884770559714,"# generated using pymatgen data_Nb2MoHAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15480628 _cell_length_b 4.15480628 _cell_length_c 3.96073527 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoHAu _chemical_formula_sum 'Nb2 Mo1 H1 Au1' _cell_volume 68.37185677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.50000010 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 0.50000000 0.50000000 0.50000010 1 " B2Ru,agm002137199,0.435867546501099,495.1789231867869,351.5509229248783,2.373285976316605,"# generated using pymatgen data_B2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89769660 _cell_length_b 2.89769559 _cell_length_c 7.23941974 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2Ru _chemical_formula_sum 'B4 Ru2' _cell_volume 52.64292483 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.05277697 1 B B1 1 0.33333351 0.66666701 0.94722323 1 B B2 1 0.33333351 0.66666701 0.55277705 1 B B3 1 0.66666672 0.33333345 0.44722315 1 Ru Ru4 1 0.66666672 0.33333345 0.75000012 1 Ru Ru5 1 0.33333351 0.66666701 0.25000004 1 " ScSe,agm002184813,0.3070798722892144,248.3058683479636,215.4341162205467,0.1315221326946887,"# generated using pymatgen data_ScSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71408739 _cell_length_b 3.71408609 _cell_length_c 6.64293871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSe _chemical_formula_sum 'Sc2 Se2' _cell_volume 79.35876678 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Se Se2 1 0.33333351 0.66666701 0.74999997 1 Se Se3 1 0.66666672 0.33333345 0.24999997 1 " Zn2NbPt3,agm003436095,0.3277846026435245,203.78620754039449,177.5224558167738,0.1924047161617997,"# generated using pymatgen data_NbZn2Pt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83105150 _cell_length_b 2.83105150 _cell_length_c 10.93559887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn2Pt3 _chemical_formula_sum 'Nb1 Zn2 Pt3' _cell_volume 87.64721284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999997 1 Zn Zn1 1 0.50000000 0.50000000 0.84201703 1 Zn Zn2 1 0.50000000 0.50000000 0.15798292 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 0.00000000 0.00000000 0.67843095 1 Pt Pt5 1 0.00000000 0.00000000 0.32156900 1 " Al6ZrMo,agm003260597,1.301720679332349,152.27016734952844,103.35722378202848,11.35140382573515,"# generated using pymatgen data_ZrAl6Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84447559 _cell_length_b 3.84447559 _cell_length_c 8.60610082 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl6Mo _chemical_formula_sum 'Zr1 Al6 Mo1' _cell_volume 127.19810634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.00000000 0.00000000 0.50000009 1 Al Al3 1 0.00000000 0.50000000 0.24314661 1 Al Al4 1 0.50000000 0.00000000 0.75685357 1 Al Al5 1 0.50000000 0.00000000 0.24314661 1 Al Al6 1 0.00000000 0.50000000 0.75685357 1 Mo Mo7 1 0.00000000 0.00000000 0.00000000 1 " LiMgSiRh,agm002218988,0.5354794213502616,256.04845486626266,180.9913020635551,2.9252493398016526,"# generated using pymatgen data_LiMgSiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23951482 _cell_length_b 4.23951482 _cell_length_c 4.23951482 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgSiRh _chemical_formula_sum 'Li1 Mg1 Si1 Rh1' _cell_volume 53.88073059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 -0.50000000 1.50000000 -0.50000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " OsPt,agm003165454,0.5416624149410827,185.9219577915256,161.1287624022587,2.7054424255031413,"# generated using pymatgen data_OsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75501349 _cell_length_b 2.75501253 _cell_length_c 8.82322826 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPt _chemical_formula_sum 'Os2 Pt2' _cell_volume 57.99698336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.88470116 1 Os Os1 1 0.66666672 0.33333345 0.11529875 1 Pt Pt2 1 0.33333351 0.66666701 0.36621984 1 Pt Pt3 1 0.66666672 0.33333345 0.63378006 1 " BeCo2Ru,agm003172527,0.2752307641199604,325.09314613432326,297.65966215518336,0.0570861688385061,"# generated using pymatgen data_BeCo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56097003 _cell_length_b 2.56097003 _cell_length_c 6.14505784 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2Ru _chemical_formula_sum 'Be1 Co2 Ru1' _cell_volume 40.30277671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Co Co1 1 0.00000000 0.00000000 0.71493479 1 Co Co2 1 0.00000000 0.00000000 0.28506504 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " V3Cr2Mn,agm003415209,0.2802661473954951,365.9166092668104,327.65242022882427,0.077627980574479,"# generated using pymatgen data_MnV3Cr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86326833 _cell_length_b 2.86326833 _cell_length_c 8.59956589 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV3Cr2 _chemical_formula_sum 'Mn1 V3 Cr2' _cell_volume 70.50186879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.50000000 1 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.66459836 1 V V3 1 0.00000000 0.00000000 0.33540164 1 Cr Cr4 1 0.50000000 0.50000000 0.83240531 1 Cr Cr5 1 0.50000000 0.50000000 0.16759469 1 " Cr4OsV,subst1327752,1.2226519147393942,258.5062656157987,214.0545957175846,21.379971402445733,"# generated using pymatgen data_VCr4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67500728 _cell_length_b 4.67500728 _cell_length_c 4.67500728 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr4Os _chemical_formula_sum 'V1 Cr4 Os1' _cell_volume 72.24900602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62348624 0.62348524 0.12954428 1 Cr Cr1 1 0.62348624 0.12954428 0.62348524 1 Cr Cr2 1 0.62348624 0.62348524 0.62348524 1 Cr Cr3 1 0.12954528 0.62348524 0.62348524 1 Os Os4 1 0.00000000 0.00000000 0.00000000 1 V V5 1 0.25000000 0.25000000 0.25000000 1 " O6K2TiOs,agm004922264,0.1960447055576334,576.9367591337161,474.1688409171412,0.000144370428752,"# generated using pymatgen data_K2TiOsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47098579 _cell_length_b 5.47098579 _cell_length_c 5.47098579 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TiOsO6 _chemical_formula_sum 'K2 Ti1 Os1 O6' _cell_volume 115.79285483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.25000000 0.25000000 1 K K1 1 0.75000000 0.75000000 0.75000000 1 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.24600770 0.24600770 0.75399230 1 O O5 1 0.24600770 0.75399230 0.75399230 1 O O6 1 0.75399230 0.75399230 0.24600770 1 O O7 1 0.24600770 0.75399230 0.24600770 1 O O8 1 0.75399230 0.24600770 0.24600770 1 O O9 1 0.75399230 0.24600770 0.75399230 1 " HSc,agm002085138,0.2951700903611969,539.7934215789157,269.4425851645799,0.1118368655931556,"# generated using pymatgen data_ScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36454362 _cell_length_b 3.36454244 _cell_length_c 5.21724302 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH _chemical_formula_sum 'Sc2 H2' _cell_volume 51.14743051 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25979774 1 Sc Sc1 1 0.33333351 0.66666701 0.74020201 1 H H2 1 0.66666672 0.33333345 0.65270944 1 H H3 1 0.33333351 0.66666701 0.34729030 1 " V2CrW,agm001146332,0.4194600704612055,308.74668768670307,248.5144242375542,1.3769571603115802,"# generated using pymatgen data_V2CrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96872753 _cell_length_b 2.96872753 _cell_length_c 5.94957341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrW _chemical_formula_sum 'V2 Cr1 W1' _cell_volume 52.43563208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76264579 1 V V1 1 0.00000000 0.00000000 0.23735406 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999990 1 " Rh2PdTa,agm001221059,0.241783503810399,232.2197099384068,215.33352737923624,0.0068127787365813,"# generated using pymatgen data_TaPdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91277755 _cell_length_b 3.91277755 _cell_length_c 3.77505952 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPdRh2 _chemical_formula_sum 'Ta1 Pd1 Rh2' _cell_volume 57.79551270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Pd Pd1 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 " BNYRu,agm002255415,0.8417702107932162,349.2996345686955,219.7150860004527,12.051294747774486,"# generated using pymatgen data_YBRuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58677159 _cell_length_b 3.58677159 _cell_length_c 7.70137248 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBRuN _chemical_formula_sum 'Y2 B2 Ru2 N2' _cell_volume 99.07762092 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83976145 1 Y Y1 1 0.50000000 0.00000000 0.16023873 1 B B2 1 0.00000000 0.50000000 0.32972014 1 B B3 1 0.50000000 0.00000000 0.67028004 1 Ru Ru4 1 0.00000000 0.00000000 0.50000009 1 Ru Ru5 1 0.50000000 0.50000000 0.50000009 1 N N6 1 0.50000000 0.00000000 0.86250205 1 N N7 1 0.00000000 0.50000000 0.13749814 1 " HBiNb3,subst1898023,0.8362227508266973,244.9663090157224,173.70678674889797,9.381604149066865,"# generated using pymatgen data_Nb3BiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25269853 _cell_length_b 4.25269853 _cell_length_c 4.25269853 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3BiH _chemical_formula_sum 'Nb3 Bi1 H1' _cell_volume 76.91194459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.00000000 0.00000000 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.00000000 1 Bi Bi4 1 0.50000000 0.50000000 0.50000000 1 " GeNbOs,agm001258886,0.7245650248630657,192.65964445988425,167.995794900973,6.586885954829121,"# generated using pymatgen data_NbGeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27137766 _cell_length_b 4.27137617 _cell_length_c 2.91048257 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGeOs _chemical_formula_sum 'Nb1 Ge1 Os1' _cell_volume 45.98660797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999985 1 Ge Ge1 1 0.66666672 0.33333345 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 " Os2Sc4Tc6,subst94318,1.1318568851032644,201.82315989639912,172.19326210025417,15.423055641119614,"# generated using pymatgen data_Sc2Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12119631 _cell_length_b 5.12119631 _cell_length_c 8.64605165 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Tc3Os _chemical_formula_sum 'Sc4 Tc6 Os2' _cell_volume 196.37730937 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.43708402 1 Sc Sc1 1 0.66666600 0.33333400 0.56291598 1 Sc Sc2 1 0.66666800 0.33333300 0.93708402 1 Sc Sc3 1 0.33333400 0.66666800 0.06291598 1 Tc Tc4 1 0.17212887 0.34425773 0.75000000 1 Tc Tc5 1 0.17212887 0.82787113 0.75000000 1 Tc Tc6 1 0.34425773 0.17212887 0.25000000 1 Tc Tc7 1 0.82787113 0.65574227 0.25000000 1 Tc Tc8 1 0.65574327 0.82787213 0.75000000 1 Tc Tc9 1 0.82787113 0.17212887 0.25000000 1 Os Os10 1 0.99999900 0.99999900 1.00000000 1 Os Os11 1 0.99999900 0.99999800 0.50000000 1 " Li2Si,agm003197947,0.2914110573031436,350.0016022612752,273.52436184133325,0.0993582587804829,"# generated using pymatgen data_Li2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59536451 _cell_length_b 6.59536530 _cell_length_c 6.59536451 _cell_angle_alpha 38.10268718 _cell_angle_beta 38.10265618 _cell_angle_gamma 38.10268718 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Si _chemical_formula_sum 'Li4 Si2' _cell_volume 98.07893272 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64460194 0.64460194 0.64460194 1 Li Li1 1 0.35539813 0.35539813 0.35539813 1 Li Li2 1 0.20511875 0.20511875 0.20511875 1 Li Li3 1 0.79488133 0.79488133 0.79488133 1 Si Si4 1 0.93803146 0.93803146 0.93803146 1 Si Si5 1 0.06196865 0.06196865 0.06196865 1 " TiRh3,agm001829905,0.3922092493024872,259.70352800784235,246.5303394629907,0.9361828855070204,"# generated using pymatgen data_TiRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80127939 _cell_length_b 3.80127939 _cell_length_c 3.80127939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRh3 _chemical_formula_sum 'Ti1 Rh3' _cell_volume 54.92744172 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " MgAlNi2,agm002160180,0.1991457500570144,264.0768146882791,202.99676195395136,9.790744793408174e-05,"# generated using pymatgen data_MgAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13885874 _cell_length_b 4.13885874 _cell_length_c 4.13885874 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlNi2 _chemical_formula_sum 'Mg1 Al1 Ni2' _cell_volume 50.13336015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 -0.25000000 0.75000000 -0.25000000 1 " Ti2ZrW,agm001116173,1.4131796255893438,188.56139424521885,150.28828959444056,18.0530520368583,"# generated using pymatgen data_ZrTi2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20790875 _cell_length_b 3.20790875 _cell_length_c 6.80290623 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2W _chemical_formula_sum 'Zr1 Ti2 W1' _cell_volume 70.00652117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Ti Ti1 1 0.00000000 0.00000000 0.78678340 1 Ti Ti2 1 0.00000000 0.00000000 0.21321669 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Ni3Nb,agm002167630,0.2652392276215937,266.5101081274236,243.42246509567855,0.0295079207215213,"# generated using pymatgen data_NbNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07053897 _cell_length_b 5.07053719 _cell_length_c 4.27673088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi3 _chemical_formula_sum 'Nb2 Ni6' _cell_volume 95.22491664 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000030 1 Nb Nb1 1 0.66666672 0.33333345 0.25000006 1 Ni Ni2 1 0.16294932 0.83705124 0.25000006 1 Ni Ni3 1 0.16294922 0.32589844 0.25000006 1 Ni Ni4 1 0.32589831 0.16294922 0.75000030 1 Ni Ni5 1 0.83705091 0.16294922 0.75000030 1 Ni Ni6 1 0.83705107 0.67410213 0.75000030 1 Ni Ni7 1 0.67410192 0.83705124 0.25000006 1 " BeCoGeRh,agm001289539,0.2370636069758405,277.7269858352493,218.16334182703784,0.0049723692448489,"# generated using pymatgen data_BeCoGeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98027211 _cell_length_b 3.98027211 _cell_length_c 3.98027211 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCoGeRh _chemical_formula_sum 'Be1 Co1 Ge1 Rh1' _cell_volume 44.58854427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Nb4Pt4,subst1913067,1.4150213646129008,147.17367350289956,121.5788074147516,14.571981828602267,"# generated using pymatgen data_NbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98511293 _cell_length_b 8.10611686 _cell_length_c 3.98508563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPt _chemical_formula_sum 'Nb4 Pt4' _cell_volume 128.73337361 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999900 0.87499372 0.00000000 1 Nb Nb1 1 0.24999800 0.37500026 0.50000000 1 Nb Nb2 1 0.24999800 0.12499974 0.00000000 1 Nb Nb3 1 0.74999900 0.62500628 0.50000000 1 Pt Pt4 1 0.74999800 0.37499073 0.00000000 1 Pt Pt5 1 0.24999900 0.87500054 0.50000000 1 Pt Pt6 1 0.24999900 0.62499946 0.00000000 1 Pt Pt7 1 0.74999800 0.12500927 0.50000000 1 " Zr3Au,agm003188807,0.509665980577749,165.41890707981904,117.84118484750567,1.5824252073108354,"# generated using pymatgen data_Zr3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21536380 _cell_length_b 3.21536380 _cell_length_c 8.05564385 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Au _chemical_formula_sum 'Zr3 Au1' _cell_volume 83.28379236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Zr Zr1 1 0.50000000 0.50000000 0.23382935 1 Zr Zr2 1 0.50000000 0.50000000 0.76617081 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " AlMoTcRu,agm001313695,0.3081278567090493,270.4721161565073,249.77001496763287,0.1573495080837438,"# generated using pymatgen data_AlTcMoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30117636 _cell_length_b 4.30117636 _cell_length_c 4.30117636 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcMoRu _chemical_formula_sum 'Al1 Tc1 Mo1 Ru1' _cell_volume 56.26609206 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " AlCrRe,agm003161015,0.2008015504966,355.5852037816459,303.6924565335001,0.000184889661519,"# generated using pymatgen data_AlCrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92192007 _cell_length_b 4.92192007 _cell_length_c 4.92192007 _cell_angle_alpha 50.71243479 _cell_angle_beta 35.25348426 _cell_angle_gamma 35.25348426 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCrRe _chemical_formula_sum 'Al1 Cr1 Re1' _cell_volume 39.52065317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99627771 0.99627771 1 Cr Cr1 1 0.00000000 0.32477493 0.32477493 1 Re Re2 1 0.00000000 0.67894763 0.67894763 1 " LiMgAl2,agm003191203,0.3544418412528375,317.0790962495832,281.9653057004003,0.55569173622278,"# generated using pymatgen data_LiMgAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16292216 _cell_length_b 5.16292216 _cell_length_c 5.16292216 _cell_angle_alpha 67.05275247 _cell_angle_beta 45.97742636 _cell_angle_gamma 45.97742636 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAl2 _chemical_formula_sum 'Li1 Mg1 Al2' _cell_volume 69.99608198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 0.50000019 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.50000000 0.75000009 0.25000009 1 Al Al3 1 0.50000000 0.25000009 -0.24999991 1 " ScCuZrOs,agm001343864,0.3307324397706021,216.73598446246768,179.87030492504175,0.2098128578712026,"# generated using pymatgen data_ZrScCuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55184425 _cell_length_b 4.55184425 _cell_length_c 4.55184425 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScCuOs _chemical_formula_sum 'Zr1 Sc1 Cu1 Os1' _cell_volume 66.68792154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " PCaNi,agm002178238,0.2991196241531184,304.753571083341,259.5600605842227,0.1229952447781561,"# generated using pymatgen data_CaNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79762330 _cell_length_b 3.79762197 _cell_length_c 8.32198638 _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 'Ca2 Ni2 P2' _cell_volume 103.93963732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.66666672 0.33333345 0.25000007 1 Ni Ni3 1 0.33333351 0.66666701 0.75000016 1 P P4 1 0.33333351 0.66666701 0.25000007 1 P P5 1 0.66666672 0.33333345 0.75000016 1 " NbOTiZr2,subst216312,0.6953547702490419,211.5177785846357,157.94373189053377,5.622394340750432,"# generated using pymatgen data_Zr2TiNbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53904370 _cell_length_b 4.53904370 _cell_length_c 3.95086978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiNbO _chemical_formula_sum 'Zr2 Ti1 Nb1 O1' _cell_volume 81.39944502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 O O1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.00000000 1 Zr Zr3 1 0.50000000 0.00000000 0.00000000 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 " BeSc2Zn,agm003172827,0.3682549009596421,337.4650133183894,248.83980233396852,0.6383008051954049,"# generated using pymatgen data_Sc2BeZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20735999 _cell_length_b 3.20735999 _cell_length_c 6.50845188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BeZn _chemical_formula_sum 'Sc2 Be1 Zn1' _cell_volume 66.95347361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23468774 1 Sc Sc1 1 0.00000000 0.00000000 0.76531226 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 " LiCa2Tl,agm002691354,0.3457404461910691,159.74915851812165,89.13427739219784,0.146932300441523,"# generated using pymatgen data_LiCa2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38208098 _cell_length_b 5.38208098 _cell_length_c 5.38208098 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2Tl _chemical_formula_sum 'Li1 Ca2 Tl1' _cell_volume 110.23910661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.75000000 0.75000000 0.75000000 1 Ca Ca2 1 0.25000000 0.25000000 0.25000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 " BeAlRuPt,agm001295792,0.1556546363281211,381.2464304523404,294.43910985149995,1.1098357110422154e-09,"# generated using pymatgen data_BeAlRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10384065 _cell_length_b 4.10384065 _cell_length_c 4.10384065 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlRuPt _chemical_formula_sum 'Be1 Al1 Ru1 Pt1' _cell_volume 48.87159020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Al Al1 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru2 1 -0.50000000 1.50000000 -0.50000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " LiRuIn2,agm002690925,0.3249963153718451,188.11185291399164,141.50450568798388,0.1429859854830443,"# generated using pymatgen data_LiIn2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54858622 _cell_length_b 4.54858622 _cell_length_c 4.54858622 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIn2Ru _chemical_formula_sum 'Li1 In2 Ru1' _cell_volume 66.54482641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.75000000 0.75000000 0.75000000 1 In In2 1 0.25000000 0.25000000 0.25000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " ScZn3,agm003189893,0.3616276077224937,197.85779146347787,148.874567160052,0.3378888088848103,"# generated using pymatgen data_ScZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43494967 _cell_length_b 4.43494967 _cell_length_c 4.43494967 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn3 _chemical_formula_sum 'Sc1 Zn3' _cell_volume 61.68095486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.25000000 0.25000000 0.25000000 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Zn Zn3 1 0.75000000 0.75000000 0.75000000 1 " OTi3Hf,agm002559987,0.4005418922964786,297.5096446198864,250.89670983351385,1.0782610354646265,"# generated using pymatgen data_HfTi3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17925426 _cell_length_b 4.17925426 _cell_length_c 4.17925426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi3O _chemical_formula_sum 'Hf1 Ti3 O1' _cell_volume 72.99554952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Ti Ti2 1 0.00000000 0.00000000 0.50000000 1 Ti Ti3 1 0.50000000 0.00000000 0.00000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Zr2InHf,agm001233413,0.4214805610812208,183.24186265839083,164.75789679577062,0.935030559158041,"# generated using pymatgen data_HfZr2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40664065 _cell_length_b 4.40664065 _cell_length_c 4.38235125 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2In _chemical_formula_sum 'Hf1 Zr2 In1' _cell_volume 85.09860806 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.50000000 1 " ScNi,agm003273181,0.3229819515438263,200.15182069078517,164.3313222688598,0.1574981484485542,"# generated using pymatgen data_ScNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12399606 _cell_length_b 3.12399606 _cell_length_c 3.12399606 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNi _chemical_formula_sum 'Sc1 Ni1' _cell_volume 30.48817533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 " MgTc,agm002099562,0.2430267705122485,284.6472088512921,244.1787112094495,0.0083951376148096,"# generated using pymatgen data_MgTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04202175 _cell_length_b 3.04202175 _cell_length_c 7.17774766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTc _chemical_formula_sum 'Mg2 Tc2' _cell_volume 66.42213273 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84502757 1 Mg Mg1 1 0.50000000 0.00000000 0.15497238 1 Tc Tc2 1 0.00000000 0.50000000 0.40712099 1 Tc Tc3 1 0.50000000 0.00000000 0.59287893 1 " Os6Tc2Y4,subst94844,1.0532664904318418,163.531752938241,145.30466952093727,11.65940545723606,"# generated using pymatgen data_Y2TcOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32924912 _cell_length_b 5.32924912 _cell_length_c 8.61264066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TcOs3 _chemical_formula_sum 'Y4 Tc2 Os6' _cell_volume 211.83562760 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43410230 1 Y Y1 1 0.66666700 0.33333300 0.56589770 1 Y Y2 1 0.66666700 0.33333300 0.93410230 1 Y Y3 1 0.33333300 0.66666700 0.06589770 1 Tc Tc4 1 0.00000000 0.00000000 1.00000000 1 Tc Tc5 1 0.00000000 0.00000000 0.50000000 1 Os Os6 1 0.17202059 0.34404217 0.75000000 1 Os Os7 1 0.17202059 0.82797841 0.75000000 1 Os Os8 1 0.34404217 0.17202159 0.25000000 1 Os Os9 1 0.82797841 0.65595783 0.25000000 1 Os Os10 1 0.65595783 0.82797841 0.75000000 1 Os Os11 1 0.82797841 0.17202059 0.25000000 1 " SiV6As,agm003763739,0.716075247929624,320.80686794255035,296.1250547447303,11.260776837572276,"# generated using pymatgen data_V6SiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66244544 _cell_length_b 4.66244544 _cell_length_c 4.66244544 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6SiAs _chemical_formula_sum 'V6 Si1 As1' _cell_volume 101.35409238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24493690 0.50000000 1 V V1 1 0.75506310 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.75506310 1 V V3 1 0.24493690 0.50000000 0.00000000 1 V V4 1 0.00000000 0.75506310 0.50000000 1 V V5 1 0.50000000 0.00000000 0.24493690 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 As As7 1 0.50000000 0.50000000 0.50000000 1 " Nb4Pt2,subst13664,0.5892096913080785,198.3176550331148,164.520989540699,3.6630493719643145,"# generated using pymatgen data_Nb2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95540006 _cell_length_b 5.36256349 _cell_length_c 4.95536471 _cell_angle_alpha 64.91356574 _cell_angle_beta 115.77000006 _cell_angle_gamma 84.35680144 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Pt _chemical_formula_sum 'Nb4 Pt2' _cell_volume 100.74323109 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04207080 0.26523186 0.45506205 1 Nb Nb1 1 0.95792920 0.73476814 0.54493795 1 Nb Nb2 1 0.27970716 0.76523894 0.19269440 1 Nb Nb3 1 0.72029284 0.23476006 0.80730460 1 Pt Pt4 1 0.58690317 0.74999592 -0.16308601 1 Pt Pt5 1 0.41309683 0.25000408 0.16308601 1 " TiCr4Nb,agm003202579,0.3332566245274284,339.3432178023956,312.9942843081824,0.3877661979166202,"# generated using pymatgen data_TiNbCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82484685 _cell_length_b 4.82484685 _cell_length_c 4.82484685 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbCr4 _chemical_formula_sum 'Ti1 Nb1 Cr4' _cell_volume 79.42104568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 -0.87512090 1.62504030 -0.37495970 1 Cr Cr3 1 -0.37495970 1.12487910 -0.37495970 1 Cr Cr4 1 -0.37495970 1.62504030 -0.37495970 1 Cr Cr5 1 -0.37495970 1.62504030 -0.87512090 1 " OAlSc3,agm002363641,0.3394093292615938,353.37242277767024,295.8057228830232,0.4233266751091461,"# generated using pymatgen data_Sc3AlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33526735 _cell_length_b 4.33526735 _cell_length_c 4.33526735 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3AlO _chemical_formula_sum 'Sc3 Al1 O1' _cell_volume 81.47936837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " Al2SiZr,agm003169460,0.2107148690688273,319.65423784840067,269.60873830658795,0.0005676798130464,"# generated using pymatgen data_ZrAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10113017 _cell_length_b 5.10113017 _cell_length_c 5.10113017 _cell_angle_alpha 65.20687135 _cell_angle_beta 44.79179744 _cell_angle_gamma 44.79179744 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl2Si _chemical_formula_sum 'Zr1 Al2 Si1' _cell_volume 64.93030452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.25000000 1 Al Al1 1 0.00000000 0.50000005 0.50000005 1 Al Al2 1 0.50000000 0.25000000 -0.25000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 " Mo2RhIr,agm003187149,0.3691035261802129,254.91374284350712,239.74544183525583,0.6230816517944076,"# generated using pymatgen data_Mo2IrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73637015 _cell_length_b 4.73637015 _cell_length_c 2.72733828 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 70.40283166 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2IrRh _chemical_formula_sum 'Mo2 Ir1 Rh1' _cell_volume 57.63885034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Mo Mo1 1 0.50000000 1.00000000 0.00000000 1 Ir Ir2 1 0.50000000 0.50000000 0.50000040 1 Rh Rh3 1 0.00000000 0.00000000 0.50000040 1 " C2TiLu,agm002258255,0.2620094801689047,596.9038373367264,434.2549972741619,0.0448588024747236,"# generated using pymatgen data_LuTiC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41497315 _cell_length_b 3.41497195 _cell_length_c 9.41161818 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTiC2 _chemical_formula_sum 'Lu2 Ti2 C4' _cell_volume 95.05376313 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Lu Lu1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.66666672 0.33333345 0.75000015 1 Ti Ti3 1 0.33333351 0.66666701 0.25000004 1 C C4 1 0.66666672 0.33333345 0.16285899 1 C C5 1 0.33333351 0.66666701 0.66285910 1 C C6 1 0.66666672 0.33333345 0.33714108 1 C C7 1 0.33333351 0.66666701 0.83714119 1 " V2WRe,agm001146266,0.2176260138510246,325.4626328237728,282.195926626618,0.0012377990493272,"# generated using pymatgen data_V2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02384663 _cell_length_b 3.02384663 _cell_length_c 6.06408856 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReW _chemical_formula_sum 'V2 Re1 W1' _cell_volume 55.44789385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75298331 1 V V1 1 0.00000000 0.00000000 0.24701679 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000005 1 " GaTaOs2,agm001136572,0.3079404476231818,208.362007184576,194.08344179415784,0.121567226866882,"# generated using pymatgen data_TaGaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12088080 _cell_length_b 3.12088080 _cell_length_c 6.04342025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaOs2 _chemical_formula_sum 'Ta1 Ga1 Os2' _cell_volume 58.86229045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.50000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.75646904 1 Os Os3 1 0.00000000 0.00000000 0.24353076 1 " SiVReOs,agm001307678,0.470201036835123,263.23205379962644,219.9499135321795,2.1126851262397413,"# generated using pymatgen data_VReSiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19669162 _cell_length_b 4.19669162 _cell_length_c 4.19669162 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReSiOs _chemical_formula_sum 'V1 Re1 Si1 Os1' _cell_volume 52.26442470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 -0.75000000 2.25000000 -0.75000000 1 Re Re1 1 -0.50000000 1.50000000 -0.50000000 1 Si Si2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " TcRhHf2,agm001152495,0.1551199142304676,216.824402255744,199.06626831688803,5.693414237551181e-10,"# generated using pymatgen data_Hf2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24408013 _cell_length_b 3.24408013 _cell_length_c 6.38874867 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcRh _chemical_formula_sum 'Hf2 Tc1 Rh1' _cell_volume 67.23554800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75505328 1 Hf Hf1 1 0.00000000 0.00000000 0.24494667 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " ScZr3,agm003187565,1.0735954438668047,170.6513932929767,154.609455663357,12.750713166577508,"# generated using pymatgen data_Zr3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47885171 _cell_length_b 5.47885171 _cell_length_c 5.47885171 _cell_angle_alpha 70.34795030 _cell_angle_beta 48.07528052 _cell_angle_gamma 48.07528052 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Sc _chemical_formula_sum 'Zr3 Sc1' _cell_volume 89.22239653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999980 0.24999980 1 Zr Zr1 1 0.00000000 0.49999985 0.49999985 1 Zr Zr2 1 0.50000000 0.24999980 0.74999980 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 " Mo7Ta,agm003264790,0.3301672478436009,277.3284216206634,259.64637540423405,0.2983979752061566,"# generated using pymatgen data_TaMo7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45371555 _cell_length_b 5.45371555 _cell_length_c 5.45371555 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo7 _chemical_formula_sum 'Ta1 Mo7' _cell_volume 124.86926537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 -0.50000000 1 Mo Mo2 1 0.50000000 -0.50000000 0.00000000 1 Mo Mo3 1 0.00000000 0.50000000 -0.50000000 1 Mo Mo4 1 0.50000000 0.00000000 0.00000000 1 Mo Mo5 1 0.50000000 0.00000000 0.50000000 1 Mo Mo6 1 0.00000000 0.50000000 0.00000000 1 Mo Mo7 1 0.50000000 -0.50000000 0.50000000 1 " Ti2NbSn,agm001228308,0.3533660218361958,265.88432566033833,237.34566295990436,0.4577245809491621,"# generated using pymatgen data_Ti2NbSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39973806 _cell_length_b 4.39973806 _cell_length_c 3.59261931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbSn _chemical_formula_sum 'Ti2 Nb1 Sn1' _cell_volume 69.54482904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.50000000 1 " Ti2ZnTc,agm001115827,0.3832398309548173,280.71631046510885,240.29561843116144,0.7944687281794081,"# generated using pymatgen data_Ti2ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13654285 _cell_length_b 3.13654285 _cell_length_c 6.00303564 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnTc _chemical_formula_sum 'Ti2 Zn1 Tc1' _cell_volume 59.05727077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76092407 1 Ti Ti1 1 0.00000000 0.00000000 0.23907577 1 Zn Zn2 1 0.50000000 0.50000000 0.49999990 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Nb2Re,agm002166668,0.2749521935336441,265.1118401857805,236.54539915436848,0.0448291626265479,"# generated using pymatgen data_Nb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50118504 _cell_length_b 4.50118346 _cell_length_c 2.78479766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Re _chemical_formula_sum 'Nb2 Re1' _cell_volume 48.86273903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66708982 1 Nb Nb1 1 0.33333351 0.66666701 0.33291001 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " BeMoRh2,agm003186335,0.5638713743807036,246.35275180950504,198.51169008078955,3.833897236167934,"# generated using pymatgen data_BeMoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75949351 _cell_length_b 2.75949351 _cell_length_c 6.49480463 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMoRh2 _chemical_formula_sum 'Be1 Mo1 Rh2' _cell_volume 49.45666706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.49999992 1 Rh Rh2 1 0.00000000 0.00000000 0.78575629 1 Rh Rh3 1 0.00000000 0.00000000 0.21424358 1 " Zr4Re3,agm003258770,0.4651740171392368,201.27684476851627,169.5599349430596,1.5527245997415111,"# generated using pymatgen data_Zr4Re3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19384625 _cell_length_b 5.19384444 _cell_length_c 5.59114433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Re3 _chemical_formula_sum 'Zr4 Re3' _cell_volume 130.61988941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25303030 1 Zr Zr1 1 0.00000000 0.00000000 0.74696979 1 Zr Zr2 1 0.33333351 0.66666701 0.50000000 1 Zr Zr3 1 0.66666672 0.33333345 0.50000000 1 Re Re4 1 0.00000012 0.50000023 0.00000000 1 Re Re5 1 0.50000012 0.50000023 0.00000000 1 Re Re6 1 0.50000000 0.00000000 0.00000000 1 " Mo6Pt2,subst30749,0.9407916140621172,189.64341645709348,149.2501084802551,10.02279755960538,"# generated using pymatgen data_Mo3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95984587 _cell_length_b 4.95984587 _cell_length_c 4.95984587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Pt _chemical_formula_sum 'Mo6 Pt2' _cell_volume 122.01256107 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.25000000 1 Mo Mo3 1 0.00000000 0.50000000 0.75000000 1 Mo Mo4 1 0.50000000 0.75000000 0.00000000 1 Mo Mo5 1 0.50000000 0.25000000 0.00000000 1 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Pt Pt7 1 0.50000000 0.50000000 0.50000000 1 " V2Re,agm002191791,0.2298690771976352,349.00726958189034,305.78287837385875,0.004022319979264,"# generated using pymatgen data_V2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18836352 _cell_length_b 4.18836205 _cell_length_c 2.63961978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Re _chemical_formula_sum 'V2 Re1' _cell_volume 40.10149273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33009519 1 V V1 1 0.33333351 0.66666701 0.66990402 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 " Rh6RePt,agm003774402,0.4439625485309825,245.77395617778276,230.65790647353643,1.6981903407216687,"# generated using pymatgen data_RePtRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81232384 _cell_length_b 3.81232384 _cell_length_c 7.59876201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePtRh6 _chemical_formula_sum 'Re1 Pt1 Rh6' _cell_volume 110.43898685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 Rh Rh4 1 0.50000000 0.00000000 0.25800638 1 Rh Rh5 1 0.50000000 0.00000000 0.74199367 1 Rh Rh6 1 0.00000000 0.50000000 0.25800638 1 Rh Rh7 1 0.00000000 0.50000000 0.74199367 1 " RuPd2Ta,agm001221940,0.2713415129057751,225.3835903337604,207.27843450464655,0.0334709163972404,"# generated using pymatgen data_TaPd2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81105170 _cell_length_b 3.81105170 _cell_length_c 4.03264912 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPd2Ru _chemical_formula_sum 'Ta1 Pd2 Ru1' _cell_volume 58.57065984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000019 1 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000019 1 " Ti2MnAu,agm001115903,0.8578266305932133,208.91949505356055,123.73790849475122,7.0505913459981455,"# generated using pymatgen data_Ti2MnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94050175 _cell_length_b 2.94050175 _cell_length_c 6.75816105 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnAu _chemical_formula_sum 'Ti2 Mn1 Au1' _cell_volume 58.43478101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79000419 1 Ti Ti1 1 0.00000000 0.00000000 0.20999599 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000009 1 " H2Cr2Re,agm002924294,0.5068853922517839,435.5616531947048,270.0977257219725,3.553545328994756,"# generated using pymatgen data_Cr2ReH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02708112 _cell_length_b 6.02708112 _cell_length_c 6.02708112 _cell_angle_alpha 37.33258468 _cell_angle_beta 26.16026250 _cell_angle_gamma 26.16026250 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2ReH2 _chemical_formula_sum 'Cr2 Re1 H2' _cell_volume 42.49472166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65385211 0.65385211 1 Cr Cr1 1 0.00000000 0.34614789 0.34614789 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.75000000 0.25000000 1 H H4 1 0.50000000 0.25000000 0.75000000 1 " BeAlSc2,agm003168427,0.2374083975814838,389.181316510744,308.7243409600064,0.0072129740246538,"# generated using pymatgen data_Sc2BeAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21220144 _cell_length_b 3.21220144 _cell_length_c 6.63112088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BeAl _chemical_formula_sum 'Sc2 Be1 Al1' _cell_volume 68.42148390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72711623 1 Sc Sc1 1 0.00000000 0.00000000 0.27288401 1 Be Be2 1 0.50000000 0.50000000 0.50000015 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " HCoMo2Re,agm001618294,0.5584051252800365,305.16560345995555,213.4642222877165,3.996892500067117,"# generated using pymatgen data_CoReMo2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95028458 _cell_length_b 3.95028458 _cell_length_c 3.64930054 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoReMo2H _chemical_formula_sum 'Co1 Re1 Mo2 H1' _cell_volume 56.94641622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 1 Re Re1 1 0.50000000 0.50000000 0.50000011 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.50000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " V3Mn,agm003162488,0.4661498261920273,325.3639658093164,279.6026767364334,2.5837341064701014,"# generated using pymatgen data_MnV3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08761338 _cell_length_b 4.08761338 _cell_length_c 4.08761338 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV3 _chemical_formula_sum 'Mn1 V3' _cell_volume 48.29414026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 V V2 1 -0.75000000 2.25000000 -0.75000000 1 V V3 1 -0.50000000 1.50000000 -0.50000000 1 " BeGaRh2,agm001198865,0.1334681124109152,324.6475447821167,248.80571374457105,9.929770715014876e-19,"# generated using pymatgen data_BeGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07383899 _cell_length_b 4.07383899 _cell_length_c 2.90632969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGaRh2 _chemical_formula_sum 'Be1 Ga1 Rh2' _cell_volume 48.23392453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 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 " CMgLu2,agm002258702,0.3617749360651381,307.8956981350078,183.23920418653083,0.4173841384760298,"# generated using pymatgen data_Lu2MgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41402169 _cell_length_b 3.41402049 _cell_length_c 16.73358490 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2MgC _chemical_formula_sum 'Lu4 Mg2 C2' _cell_volume 168.90868130 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.42218392 1 Lu Lu1 1 0.66666672 0.33333345 0.57781602 1 Lu Lu2 1 0.66666672 0.33333345 0.92218388 1 Lu Lu3 1 0.33333351 0.66666701 0.07781606 1 Mg Mg4 1 0.33333351 0.66666701 0.74999995 1 Mg Mg5 1 0.66666672 0.33333345 0.24999999 1 C C6 1 0.00000000 0.00000000 0.49999996 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " CV2Ir,agm001954266,0.5614459321447622,331.8931671775334,197.7287834592544,3.7752186379431976,"# generated using pymatgen data_V2IrC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.72568560 _cell_length_b 6.72568626 _cell_length_c 6.72568560 _cell_angle_alpha 24.20865601 _cell_angle_beta 24.20861650 _cell_angle_gamma 24.20865601 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2IrC _chemical_formula_sum 'V2 Ir1 C1' _cell_volume 44.96204314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.72429999 0.72429999 0.72429999 1 V V1 1 0.27570038 0.27570038 0.27570038 1 Ir Ir2 1 0.50000021 0.50000021 0.50000021 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " CdHf3Ti2,subst2198907,0.8621193628655734,189.03611512596825,159.5671888302169,9.097272568259552,"# generated using pymatgen data_Hf3Ti2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00195853 _cell_length_b 3.00195853 _cell_length_c 13.08824515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Ti2Cd _chemical_formula_sum 'Hf3 Ti2 Cd1' _cell_volume 117.94805922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.68040674 1 Hf Hf2 1 0.00000000 0.00000000 0.31959326 1 Ti Ti3 1 0.50000000 0.50000000 0.83667682 1 Ti Ti4 1 0.50000000 0.50000000 0.16332318 1 Cd Cd5 1 0.50000000 0.50000000 0.50000000 1 " AlNi2Ta,agm003169293,0.3398015060748142,233.6046749023334,201.7247755301883,0.2911939751679517,"# generated using pymatgen data_TaAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78535916 _cell_length_b 2.78535916 _cell_length_c 6.56601907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlNi2 _chemical_formula_sum 'Ta1 Al1 Ni2' _cell_volume 50.94065763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.50000008 1 Ni Ni2 1 0.00000000 0.00000000 0.72266888 1 Ni Ni3 1 0.00000000 0.00000000 0.27733125 1 " CScRu3,agm002433306,0.3858557170130945,286.3289876559635,235.54058418220217,0.8122174145500094,"# generated using pymatgen data_ScRu3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03515190 _cell_length_b 4.03515190 _cell_length_c 4.03515190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRu3C _chemical_formula_sum 'Sc1 Ru3 C1' _cell_volume 65.70216253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " B6K,subst53638,0.6079854962988303,915.440420465758,793.8846706126202,19.44806938562132,"# generated using pymatgen data_KB6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20018658 _cell_length_b 4.20018658 _cell_length_c 4.20018658 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KB6 _chemical_formula_sum 'K1 B6' _cell_volume 74.09787437 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.19889484 0.50000000 0.50000000 1 B B2 1 0.50000000 0.50000000 0.80110516 1 B B3 1 0.50000000 0.50000000 0.19889484 1 B B4 1 0.50000000 0.19889484 0.50000000 1 B B5 1 0.50000000 0.80110516 0.50000000 1 B B6 1 0.80110516 0.50000000 0.50000000 1 " CV2Os,agm001981551,0.5461057946853667,361.4657239983213,251.2857923037777,4.35663588765387,"# generated using pymatgen data_V2OsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70961360 _cell_length_b 6.70961409 _cell_length_c 6.70961360 _cell_angle_alpha 24.23829878 _cell_angle_beta 24.23826956 _cell_angle_gamma 24.23829878 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2OsC _chemical_formula_sum 'V2 Os1 C1' _cell_volume 44.74488280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27447135 0.27447135 0.27447135 1 V V1 1 0.72552907 0.72552907 0.72552907 1 Os Os2 1 0.50000021 0.50000021 0.50000021 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " OSc3In,agm002300398,0.2909910856151451,348.1589070772115,296.9591938056286,0.1062034918554009,"# generated using pymatgen data_Sc3InO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39243224 _cell_length_b 4.39243224 _cell_length_c 4.39243224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3InO _chemical_formula_sum 'Sc3 In1 O1' _cell_volume 84.74522021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.00000000 0.50000000 1 Sc Sc1 1 0.00000000 0.50000000 0.50000000 1 Sc Sc2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " H2Y2Au,agm002923889,0.7001801423661985,390.4145562049061,87.66848199947891,3.1737451122715354,"# generated using pymatgen data_Y2H2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63681766 _cell_length_b 6.63681766 _cell_length_c 6.63681766 _cell_angle_alpha 44.77026459 _cell_angle_beta 31.24378189 _cell_angle_gamma 31.24378189 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2H2Au _chemical_formula_sum 'Y2 H2 Au1' _cell_volume 78.40575928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64503854 0.64503854 1 Y Y1 1 0.00000000 0.35496155 0.35496155 1 H H2 1 0.50000000 0.75000006 0.25000006 1 H H3 1 0.50000000 0.25000006 0.75000006 1 Au Au4 1 0.00000000 0.00000000 0.00000000 1 " La3Pb,subst473427,0.9704287399294346,96.49374649608562,87.56799808820965,6.150963890402105,"# generated using pymatgen data_La3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98950912 _cell_length_b 4.98950912 _cell_length_c 4.98950912 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Pb _chemical_formula_sum 'La3 Pb1' _cell_volume 124.21483346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.50000000 1 La La1 1 0.00000000 0.50000000 0.50000000 1 La La2 1 0.50000000 0.50000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 1.00000000 1 " NbPd,agm002166839,0.4570719032072531,219.61841013616132,200.21228703479045,1.691012966558959,"# generated using pymatgen data_NbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77598955 _cell_length_b 2.77598955 _cell_length_c 4.08423847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPd _chemical_formula_sum 'Nb1 Pd1' _cell_volume 31.47362355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.50000000 0.50000000 1 " HLi2AgPt,agm001620588,0.215619409960252,776.3011672820859,311.6275849771773,0.0011159196186097,"# generated using pymatgen data_Li2AgHPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01373769 _cell_length_b 4.01373769 _cell_length_c 3.60994765 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AgHPt _chemical_formula_sum 'Li2 Ag1 H1 Pt1' _cell_volume 58.15658228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.50000000 0.00000000 1 Ag Ag2 1 0.50000000 0.50000000 0.49999978 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 0.00000000 0.00000000 0.49999978 1 " ScGeRu2,agm001223683,0.2817910438584748,241.09898765118703,209.5345517293804,0.0528056259048789,"# generated using pymatgen data_ScGeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27364466 _cell_length_b 4.27364466 _cell_length_c 3.14272289 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGeRu2 _chemical_formula_sum 'Sc1 Ge1 Ru2' _cell_volume 57.39881250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Ge Ge1 1 0.00000000 0.00000000 0.50000014 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " BeAlRh2,agm002643429,0.1339689368132905,368.8244208371524,284.80165421507974,2.6230069323149665e-18,"# generated using pymatgen data_BeAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06596155 _cell_length_b 4.06596155 _cell_length_c 4.06596155 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlRh2 _chemical_formula_sum 'Be1 Al1 Rh2' _cell_volume 47.53076513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 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 " ScRh2Hf,agm001224031,0.4468636241370572,188.24246202007865,166.58692762932077,1.2665571207725852,"# generated using pymatgen data_HfScRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50938517 _cell_length_b 4.50938517 _cell_length_c 3.26179612 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScRh2 _chemical_formula_sum 'Hf1 Sc1 Rh2' _cell_volume 66.32717131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Rh Rh2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.50000000 0.00000000 1 " B2ScCo2,agm002137219,0.2562422924615407,511.7431623706267,428.4226459544413,0.0326202361447205,"# generated using pymatgen data_Sc(CoB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83983888 _cell_length_b 4.83983888 _cell_length_c 4.83983888 _cell_angle_alpha 60.33953511 _cell_angle_beta 41.63179111 _cell_angle_gamma 41.63179111 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(CoB)2 _chemical_formula_sum 'Sc1 Co2 B2' _cell_volume 49.50970309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 -0.50000000 0.75000008 0.25000008 1 Co Co2 1 0.50000000 0.25000008 -0.24999992 1 B B3 1 0.00000000 0.62055500 0.62055500 1 B B4 1 0.00000000 0.37944541 0.37944541 1 " VCo2Ru,agm001229995,0.4303541506584866,296.4026837316022,278.55424330649385,1.7587022883295669,"# generated using pymatgen data_VCo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55576339 _cell_length_b 3.55576339 _cell_length_c 3.60765264 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo2Ru _chemical_formula_sum 'V1 Co2 Ru1' _cell_volume 45.61318762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 " TiZrHf,agm001259827,0.6899933997523944,193.9164059759874,166.06854399017033,5.776440658822578,"# generated using pymatgen data_HfZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79983149 _cell_length_b 4.79982981 _cell_length_c 3.05114248 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTi _chemical_formula_sum 'Hf1 Zr1 Ti1' _cell_volume 60.87583044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.50000031 1 Ti Ti2 1 0.66666672 0.33333345 0.00000000 1 " Cr4HfW,agm001173499,0.6349053131158297,288.1619736387174,244.0912247085356,6.79150769588604,"# generated using pymatgen data_HfCr4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85528529 _cell_length_b 4.85528529 _cell_length_c 4.85528529 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCr4W _chemical_formula_sum 'Hf1 Cr4 W1' _cell_volume 80.93367531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 -0.87653680 1.62551240 -0.37448780 1 Cr Cr2 1 -0.37448780 1.12346340 -0.37448780 1 Cr Cr3 1 -0.37448780 1.62551240 -0.87653680 1 Cr Cr4 1 -0.37448780 1.62551240 -0.37448780 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " Ni4NbPt,agm001181775,0.1840878602414685,259.5524773683006,222.10626738075308,8.135436952582086e-06,"# generated using pymatgen data_NbNi4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67004885 _cell_length_b 4.67004885 _cell_length_c 4.67004885 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi4Pt _chemical_formula_sum 'Nb1 Ni4 Pt1' _cell_volume 72.01936245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 -0.87548270 1.62516090 -0.37483910 1 Ni Ni2 1 -0.37483910 1.12451730 -0.37483910 1 Ni Ni3 1 -0.37483910 1.62516090 -0.87548270 1 Ni Ni4 1 -0.37483910 1.62516090 -0.37483910 1 Pt Pt5 1 0.00000000 0.00000000 0.00000000 1 " VNi2Ru,agm001230312,0.3065742578088649,284.8404049533192,263.42487825611033,0.1582706458738868,"# generated using pymatgen data_VNi2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52667769 _cell_length_b 3.52667769 _cell_length_c 3.73285432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNi2Ru _chemical_formula_sum 'V1 Ni2 Ru1' _cell_volume 46.42720970 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999991 1 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.49999991 1 " Zr,agm003283597,1.1056338681078997,164.23691883221832,142.33042639449295,12.30742556526816,"# generated using pymatgen data_Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15297685 _cell_length_b 3.15297685 _cell_length_c 3.15297685 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr _chemical_formula_sum Zr1 _cell_volume 22.16395958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 " Pd3Ta,agm001282908,0.1746675837800779,210.5049875947748,193.247234448424,7.902207017002612e-07,"# generated using pymatgen data_TaPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82483600 _cell_length_b 4.82483600 _cell_length_c 4.82483600 _cell_angle_alpha 69.17699539 _cell_angle_beta 47.33262138 _cell_angle_gamma 47.33262138 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPd3 _chemical_formula_sum 'Ta1 Pd3' _cell_volume 59.59563599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.75000034 0.25000034 1 Pd Pd2 1 0.00000000 0.50000024 0.50000024 1 Pd Pd3 1 0.50000000 0.25000034 0.75000034 1 " CNZr2,agm003186896,0.4291901350239793,561.2121246123166,446.7962776854346,2.7885196686640024,"# generated using pymatgen data_Zr2CN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65726769 _cell_length_b 5.65726749 _cell_length_c 5.65726769 _cell_angle_alpha 33.51603707 _cell_angle_beta 33.51599550 _cell_angle_gamma 33.51603707 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CN _chemical_formula_sum 'Zr2 C1 N1' _cell_volume 49.16765663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25066560 0.25066636 0.25066560 1 Zr Zr1 1 0.74933311 0.74933536 0.74933311 1 C C2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.49999936 0.50000086 0.49999936 1 " AlScZr2,agm003191229,0.5154628726606599,216.16695411441003,193.82419715530705,2.709688154864823,"# generated using pymatgen data_Zr2ScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32700689 _cell_length_b 4.32700689 _cell_length_c 4.32987137 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ScAl _chemical_formula_sum 'Zr2 Sc1 Al1' _cell_volume 81.06813236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc2 1 0.00000000 0.00000000 0.49999980 1 Al Al3 1 0.50000000 0.50000000 0.49999980 1 " H2Ni2Zn,agm002924978,0.2428166356293136,695.8789289140838,249.1032660296929,0.0084524731516795,"# generated using pymatgen data_Zn(NiH)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04194981 _cell_length_b 5.04194981 _cell_length_c 5.04194981 _cell_angle_alpha 48.08442513 _cell_angle_beta 33.48633556 _cell_angle_gamma 33.48633556 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(NiH)2 _chemical_formula_sum 'Zn1 Ni2 H2' _cell_volume 38.85756648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.65405020 0.65405020 1 Ni Ni2 1 0.00000000 0.34594992 0.34594992 1 H H3 1 0.50000000 0.75000009 0.25000009 1 H H4 1 0.50000000 0.25000009 0.75000009 1 " Be2RuPt,agm002647416,0.3999902561769982,357.1615446781694,253.1660967294187,1.08092233021772,"# generated using pymatgen data_Be2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93538154 _cell_length_b 3.93538154 _cell_length_c 3.93538154 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2RuPt _chemical_formula_sum 'Be2 Ru1 Pt1' _cell_volume 43.09685056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " Al2CuRh,agm002633036,0.4305838600951662,236.24510843200335,170.53856816983154,1.082886352702084,"# generated using pymatgen data_Al2CuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19949688 _cell_length_b 4.19949688 _cell_length_c 4.19949688 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CuRh _chemical_formula_sum 'Al2 Cu1 Rh1' _cell_volume 52.36930268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " LiNi2In,agm002283783,0.2117694644057906,225.54408379039228,166.90910675623897,0.0003956695259651,"# generated using pymatgen data_LiInNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17004105 _cell_length_b 4.17004105 _cell_length_c 4.17004105 _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 51.27503835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Ni Ni2 1 1.00000000 0.00000000 1.00000000 1 Ni Ni3 1 0.25000000 0.25000000 0.25000000 1 " HMo2RuTc,subst656978,1.0174459199084285,253.71778505203983,190.90047871735612,14.652546080344028,"# generated using pymatgen data_TcMo2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96044715 _cell_length_b 3.96044715 _cell_length_c 3.83635835 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo2HRu _chemical_formula_sum 'Tc1 Mo2 Ru1 H1' _cell_volume 60.17382397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Cr4HfTa,agm001173497,0.2873056897768777,330.1854557504417,292.20417230094097,0.0912032047564384,"# generated using pymatgen data_HfTaCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89810625 _cell_length_b 4.89810625 _cell_length_c 4.89810625 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaCr4 _chemical_formula_sum 'Hf1 Ta1 Cr4' _cell_volume 83.09398874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 -0.87564340 1.62521460 -0.37478560 1 Cr Cr3 1 -0.37478560 1.12435680 -0.37478560 1 Cr Cr4 1 -0.37478560 1.62521460 -0.87564340 1 Cr Cr5 1 -0.37478560 1.62521460 -0.37478560 1 " MoNb2OsRu2,subst744514,0.7966081420614042,186.6971899834114,149.08467691233312,7.258562700652264,"# generated using pymatgen data_Nb2MoOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99163715 _cell_length_b 4.58656798 _cell_length_c 6.74562451 _cell_angle_alpha 80.11132608 _cell_angle_beta 90.00000028 _cell_angle_gamma 90.00000017 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoOsRu2 _chemical_formula_sum 'Nb2 Mo1 Os1 Ru2' _cell_volume 91.18393294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28684533 0.31859520 1 Nb Nb1 1 0.00000000 0.71315467 0.68140480 1 Mo Mo2 1 1.00000000 1.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 Ru Ru4 1 0.50000000 0.78054070 0.34608509 1 Ru Ru5 1 0.50000000 0.21945930 0.65391491 1 " Al4YHf,agm001170529,0.1633290145587156,268.4452876303116,215.8399691280777,2.4018038719755016e-08,"# generated using pymatgen data_YHfAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37588036 _cell_length_b 5.37588036 _cell_length_c 5.37588036 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfAl4 _chemical_formula_sum 'Y1 Hf1 Al4' _cell_volume 109.85853085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.87605630 1.62535210 -0.37464790 1 Al Al3 1 -0.37464790 1.12394370 -0.37464790 1 Al Al4 1 -0.37464790 1.62535210 -0.87605630 1 Al Al5 1 -0.37464790 1.62535210 -0.37464790 1 " HMoRe2Ru,subst348402,0.8964278934980132,275.92705460217405,190.71778715862132,11.789335674283986,"# generated using pymatgen data_Re2MoHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92698726 _cell_length_b 3.92698726 _cell_length_c 3.88524270 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2MoHRu _chemical_formula_sum 'Re2 Mo1 H1 Ru1' _cell_volume 59.91521714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.50000000 1 " Nb2Ru,agm002225674,1.0881252019279577,175.1687835547324,143.02404270611572,12.131592236952873,"# generated using pymatgen data_Nb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28701491 _cell_length_b 5.28701491 _cell_length_c 5.28701491 _cell_angle_alpha 50.50341804 _cell_angle_beta 35.11331261 _cell_angle_gamma 35.11331261 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ru _chemical_formula_sum 'Nb2 Ru1' _cell_volume 48.64917817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66326815 0.66326815 1 Nb Nb1 1 0.00000000 0.33673195 0.33673195 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 " ScZnZr,agm003160215,0.4920684908246651,202.62321109393173,169.44759296165716,1.9738722975007392,"# generated using pymatgen data_ZrScZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27631170 _cell_length_b 6.27631170 _cell_length_c 6.27631170 _cell_angle_alpha 41.81711645 _cell_angle_beta 29.23329586 _cell_angle_gamma 29.23329586 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScZn _chemical_formula_sum 'Zr1 Sc1 Zn1' _cell_volume 58.83003373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67591358 0.67591358 1 Sc Sc1 1 0.00000000 0.98988589 0.98988589 1 Zn Zn2 1 0.00000000 0.33420020 0.33420020 1 " MgAlAg2,agm002699835,0.2652976198863047,215.5959978691306,141.23486887017685,0.0171895910110496,"# generated using pymatgen data_MgAlAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54352350 _cell_length_b 4.54352350 _cell_length_c 4.54352350 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlAg2 _chemical_formula_sum 'Mg1 Al1 Ag2' _cell_volume 66.32287415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " MgAl2,agm003158455,0.4466182065313614,297.54166622467665,270.0076936019901,2.0466816745034704,"# generated using pymatgen data_MgAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94035146 _cell_length_b 2.94035043 _cell_length_c 7.24981583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl2 _chemical_formula_sum 'Mg1 Al2' _cell_volume 54.28200662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.33333351 0.66666701 0.65935934 1 Al Al2 1 0.66666672 0.33333345 0.34064066 1 " Ti2Rh3Hf,agm003435966,0.7393067114676447,186.91420543839675,152.61133616963843,6.288738254597627,"# generated using pymatgen data_HfTi2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01348640 _cell_length_b 3.01348640 _cell_length_c 10.06364933 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Rh3 _chemical_formula_sum 'Hf1 Ti2 Rh3' _cell_volume 91.38900862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.84120613 1 Ti Ti2 1 0.50000000 0.50000000 0.15879393 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.69369790 1 Rh Rh5 1 0.00000000 0.00000000 0.30630219 1 " Zr2RhRe,agm003186691,0.1710300181097954,230.09803073521948,207.3255132436958,3.063032373557427e-07,"# generated using pymatgen data_Zr2ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27469568 _cell_length_b 3.27469568 _cell_length_c 6.44878288 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ReRh _chemical_formula_sum 'Zr2 Re1 Rh1' _cell_volume 69.15437297 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75350116 1 Zr Zr1 1 0.00000000 0.00000000 0.24649864 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.49999990 1 " Mo3Tc,agm003261904,1.192007602643834,210.3968161553969,184.76400003456928,17.740602249803878,"# generated using pymatgen data_TcMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95437505 _cell_length_b 4.95437505 _cell_length_c 4.95437505 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo3 _chemical_formula_sum 'Tc2 Mo6' _cell_volume 121.60925799 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.00000000 0.25000000 0.50000000 1 Mo Mo3 1 0.00000000 0.75000000 0.50000000 1 Mo Mo4 1 0.25000000 0.50000000 0.00000000 1 Mo Mo5 1 0.50000000 0.00000000 0.25000000 1 Mo Mo6 1 0.50000000 0.00000000 0.75000000 1 Mo Mo7 1 0.75000000 0.50000000 0.00000000 1 " CaScNi4,agm003199510,0.2060452908689559,245.1448320248921,219.4853067747373,0.0002656091222189,"# generated using pymatgen data_CaScNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90117120 _cell_length_b 4.90117120 _cell_length_c 4.90117120 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScNi4 _chemical_formula_sum 'Ca1 Sc1 Ni4' _cell_volume 83.25007240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.37540740 1.62459260 -0.37540740 1 Ni Ni3 1 -0.37540740 1.62459260 -0.87377780 1 Ni Ni4 1 -0.37540740 1.12622220 -0.37540740 1 Ni Ni5 1 -0.87377780 1.62459260 -0.37540740 1 " Al2Si2Y,agm003195146,0.2599729160107761,334.32525392260857,253.6451401082952,0.0235884385471164,"# generated using pymatgen data_Y(AlSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17043023 _cell_length_b 4.17042877 _cell_length_c 6.50751848 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(AlSi)2 _chemical_formula_sum 'Y1 Al2 Si2' _cell_volume 98.01838895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.33333351 0.66666701 0.64489113 1 Al Al2 1 0.66666672 0.33333345 0.35510861 1 Si Si3 1 0.33333351 0.66666701 0.25720116 1 Si Si4 1 0.66666672 0.33333345 0.74279859 1 " Zr2TlN,agm005122890,0.3973510242554854,338.5062227906704,227.17583278210503,0.9338970561150608,"# generated using pymatgen data_Zr2TlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64823778 _cell_length_b 7.64823735 _cell_length_c 7.64823778 _cell_angle_alpha 24.75247819 _cell_angle_beta 24.75244953 _cell_angle_gamma 24.75247819 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TlN _chemical_formula_sum 'Zr2 Tl1 N1' _cell_volume 68.97893083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94466591 0.94466973 0.94466591 1 Zr Zr1 1 0.72202548 0.72202840 0.72202548 1 Tl Tl2 1 0.50039899 0.50040101 0.50039899 1 N N3 1 0.33293005 0.33293140 0.33293005 1 " V3W,agm001282904,0.688116356396234,284.0579041918086,235.76078148896048,8.151627043533828,"# generated using pymatgen data_V3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97901915 _cell_length_b 4.97901915 _cell_length_c 4.97901915 _cell_angle_alpha 50.77242864 _cell_angle_beta 63.32608335 _cell_angle_gamma 35.26304685 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3W _chemical_formula_sum 'V3 W1' _cell_volume 54.57075782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25127296 0.00000000 0.25127296 1 V V1 1 0.50000004 0.49999993 0.00000011 1 V V2 1 0.74872707 0.99999993 0.74872714 1 W W3 1 0.00000004 0.50000000 0.50000004 1 " Ru2WRe,agm003184285,0.7109036243014953,214.06594915020983,196.5021778427105,7.343772266494464,"# generated using pymatgen data_ReRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85572537 _cell_length_b 3.85572537 _cell_length_c 3.83292647 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReRu2W _chemical_formula_sum 'Re1 Ru2 W1' _cell_volume 56.98265417 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Ru Ru1 1 0.50000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000020 1 " Ti2NbAu,agm001115896,0.5811446252678036,232.00986178882948,184.7110816855072,3.939400001452954,"# generated using pymatgen data_Ti2NbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25036887 _cell_length_b 3.25036887 _cell_length_c 6.25160347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbAu _chemical_formula_sum 'Ti2 Nb1 Au1' _cell_volume 66.04755173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75743582 1 Ti Ti1 1 0.00000000 0.00000000 0.24256418 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " TcHfTaRe,agm001391691,0.2755102473535706,235.48334010797663,220.3795683690101,0.0427713244259074,"# generated using pymatgen data_HfTaReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51858932 _cell_length_b 4.51858932 _cell_length_c 4.51858932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaReTc _chemical_formula_sum 'Hf1 Ta1 Re1 Tc1' _cell_volume 65.23694537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " NbTaW2,agm002225809,0.3205136111359145,229.74547354239067,201.5605171553403,0.1808364323561711,"# generated using pymatgen data_TaNbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53449480 _cell_length_b 4.53449480 _cell_length_c 4.53449480 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbW2 _chemical_formula_sum 'Ta1 Nb1 W2' _cell_volume 65.92827698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 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 " Be2TiNi3,agm003435767,0.3473310039537622,300.26021271513554,234.23535969800255,0.3990663759996887,"# generated using pymatgen data_TiBe2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58346906 _cell_length_b 2.58346906 _cell_length_c 8.97793992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe2Ni3 _chemical_formula_sum 'Ti1 Be2 Ni3' _cell_volume 59.92157565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999994 1 Be Be1 1 0.50000000 0.50000000 0.85278395 1 Be Be2 1 0.50000000 0.50000000 0.14721593 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.70847679 1 Ni Ni5 1 0.00000000 0.00000000 0.29152310 1 " O2Rh,agm002170319,0.1807201730503082,661.0545985498171,508.9861349324104,9.078865438525218e-06,"# generated using pymatgen data_RhO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46654298 _cell_length_b 4.46654298 _cell_length_c 3.07969925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhO2 _chemical_formula_sum 'Rh2 O4' _cell_volume 61.44001920 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 0.50000000 0.50000000 0.50000029 1 O O2 1 0.30707910 0.30707910 0.00000000 1 O O3 1 0.80707910 0.19292090 0.50000029 1 O O4 1 0.69292090 0.69292090 0.00000000 1 O O5 1 0.19292090 0.80707910 0.50000029 1 " VCrMo2,agm001100259,0.2698242064283744,330.0668672138147,307.176992964839,0.0462773144595816,"# generated using pymatgen data_VCrMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25746671 _cell_length_b 4.25746671 _cell_length_c 4.25746671 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrMo2 _chemical_formula_sum 'V1 Cr1 Mo2' _cell_volume 54.56809403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " P2ScTi,agm003636315,0.3439205170732688,341.4909195736115,284.6610305872163,0.4504337727066408,"# generated using pymatgen data_ScTiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26152810 _cell_length_b 6.26152824 _cell_length_c 6.26152810 _cell_angle_alpha 33.17510258 _cell_angle_beta 33.17509594 _cell_angle_gamma 33.17510258 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiP2 _chemical_formula_sum 'Sc1 Ti1 P2' _cell_volume 65.43405374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000011 0.50000011 0.50000011 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.74529376 0.74529376 0.74529376 1 P P3 1 0.25470645 0.25470645 0.25470645 1 " Ti2Tc3Ta,agm003435893,0.3442075059532202,289.5183787912555,264.9437758503539,0.4215235483171972,"# generated using pymatgen data_TaTi2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10235589 _cell_length_b 3.10235589 _cell_length_c 9.29031805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Tc3 _chemical_formula_sum 'Ta1 Ti2 Tc3' _cell_volume 89.41570716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Ti Ti1 1 0.50000000 0.50000000 0.83660608 1 Ti Ti2 1 0.50000000 0.50000000 0.16339405 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.66966037 1 Tc Tc5 1 0.00000000 0.00000000 0.33033977 1 " Rh2InPt,agm002379660,0.3043974705145316,190.9527483192605,171.93228182188136,0.0965650407478605,"# generated using pymatgen data_InPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01440180 _cell_length_b 4.01440180 _cell_length_c 3.77695797 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InPtRh2 _chemical_formula_sum 'In1 Pt1 Rh2' _cell_volume 60.86727090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.49999979 1 Rh Rh3 1 0.50000000 0.00000000 0.49999979 1 " Ti2Tc3W,agm003435877,0.3202584102866298,293.44798298952,264.954527878608,0.2360316606479934,"# generated using pymatgen data_Ti2Tc3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07812434 _cell_length_b 3.07812434 _cell_length_c 9.25827772 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Tc3W _chemical_formula_sum 'Ti2 Tc3 W1' _cell_volume 87.72078735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83715498 1 Ti Ti1 1 0.50000000 0.50000000 0.16284488 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.66555992 1 Tc Tc4 1 0.00000000 0.00000000 0.33443991 1 W W5 1 0.50000000 0.50000000 0.49999993 1 " H2CV2,agm002215647,0.3874568687609474,716.5915200102918,482.4885219944349,1.708288133257143,"# generated using pymatgen data_V2H2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95562881 _cell_length_b 2.95562777 _cell_length_c 4.73733801 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2H2C _chemical_formula_sum 'V2 H2 C1' _cell_volume 35.83971800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.22883289 1 V V1 1 0.66666672 0.33333345 0.77116699 1 H H2 1 0.33333351 0.66666701 0.60951324 1 H H3 1 0.66666672 0.33333345 0.39048664 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " MgNiSn,agm002160942,0.2321042694275511,230.1231964388008,198.82084763264595,0.0031231257206536,"# generated using pymatgen data_MgNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27403823 _cell_length_b 4.27403823 _cell_length_c 4.27403823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNiSn _chemical_formula_sum 'Mg1 Ni1 Sn1' _cell_volume 55.20777068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 -0.25000000 0.75000000 -0.25000000 1 " Ti2TcRh,agm001116639,0.1653467302458279,304.45880081354795,274.6705420140312,6.425089901845923e-08,"# generated using pymatgen data_Ti2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07136833 _cell_length_b 3.07136833 _cell_length_c 6.11431115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcRh _chemical_formula_sum 'Ti2 Tc1 Rh1' _cell_volume 57.67815225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75769835 1 Ti Ti1 1 0.00000000 0.00000000 0.24230165 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " AlGaRu2,agm002134782,0.387455740689707,228.34914147266832,198.150052859208,0.7003017723488407,"# generated using pymatgen data_AlGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21837488 _cell_length_b 4.21837488 _cell_length_c 4.21837488 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaRu2 _chemical_formula_sum 'Al1 Ga1 Ru2' _cell_volume 53.07872935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Mn3MoN,subst4925,1.1135597250193718,286.97588837073664,223.563037556646,19.680684908558444,"# generated using pymatgen data_Mn3MoN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72953894 _cell_length_b 3.72953894 _cell_length_c 3.72953894 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3MoN _chemical_formula_sum 'Mn3 Mo1 N1' _cell_volume 51.87587513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.00000000 1 Mn Mn1 1 0.50000000 0.00000000 0.50000000 1 Mn Mn2 1 0.00000000 0.50000000 0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " CMgTi2,agm005103696,0.2611978738536332,402.7865977560626,286.5051518940071,0.0283947902292363,"# generated using pymatgen data_MgTi2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61183228 _cell_length_b 7.61183268 _cell_length_c 7.61183228 _cell_angle_alpha 23.31731394 _cell_angle_beta 23.31734288 _cell_angle_gamma 23.31731394 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2C _chemical_formula_sum 'Mg1 Ti2 C1' _cell_volume 60.66674077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49987600 0.49987386 0.49987600 1 Ti Ti1 1 0.95021381 0.95020973 0.95021381 1 Ti Ti2 1 0.71664745 0.71664438 0.71664745 1 C C3 1 0.33329195 0.33329053 0.33329195 1 " ScTiPd6,agm003774310,0.1509760748237678,216.09572259094656,186.76618342125693,5.031621825438747e-11,"# generated using pymatgen data_ScTiPd6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90058796 _cell_length_b 3.90058796 _cell_length_c 7.80461233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiPd6 _chemical_formula_sum 'Sc1 Ti1 Pd6' _cell_volume 118.74394876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.49999995 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999995 1 Pd Pd4 1 0.50000000 0.00000000 0.25775636 1 Pd Pd5 1 0.50000000 0.00000000 0.74224354 1 Pd Pd6 1 0.00000000 0.50000000 0.25775636 1 Pd Pd7 1 0.00000000 0.50000000 0.74224354 1 " TiRh2Hf,agm001116644,0.6597031161856046,180.2810608282904,144.82101410403797,4.486368422504634,"# generated using pymatgen data_HfTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99258707 _cell_length_b 2.99258707 _cell_length_c 6.96263688 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiRh2 _chemical_formula_sum 'Hf1 Ti1 Rh2' _cell_volume 62.35443341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ti Ti1 1 0.50000000 0.50000000 0.50000009 1 Rh Rh2 1 0.00000000 0.00000000 0.72294454 1 Rh Rh3 1 0.00000000 0.00000000 0.27705564 1 " LiCaCu2,agm003173246,0.1998137518974652,257.06172946430706,186.00572490506843,9.866881993536652e-05,"# generated using pymatgen data_LiCaCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55984546 _cell_length_b 5.55984537 _cell_length_c 5.55984546 _cell_angle_alpha 43.80928088 _cell_angle_beta 43.80928430 _cell_angle_gamma 43.80928088 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaCu2 _chemical_formula_sum 'Li1 Ca1 Cu2' _cell_volume 74.77740959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.50000004 0.50000004 0.50000004 1 Cu Cu2 1 0.69534742 0.69534742 0.69534742 1 Cu Cu3 1 0.30465262 0.30465262 0.30465262 1 " Cr4W2,subst517233,1.5153650004695167,234.9179002066808,186.97415986427603,24.32954365895235,"# generated using pymatgen data_Cr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76057651 _cell_length_b 4.76057651 _cell_length_c 4.76057651 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2W _chemical_formula_sum 'Cr4 W2' _cell_volume 76.28930332 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.50000000 0.50000000 1 Cr Cr1 1 0.50000000 0.00000000 0.50000000 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Cr Cr3 1 0.50000000 0.50000000 0.50000000 1 W W4 1 0.12500000 0.12500000 0.12500000 1 W W5 1 0.87500000 0.87500000 0.87500000 1 " AlZnPt2,agm002250735,0.2647857313192401,190.93380925748195,125.20711646742726,0.014861860185692,"# generated using pymatgen data_AlZnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53941906 _cell_length_b 4.53941906 _cell_length_c 4.53941906 _cell_angle_alpha 76.35852268 _cell_angle_beta 51.83539298 _cell_angle_gamma 51.83539298 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnPt2 _chemical_formula_sum 'Al1 Zn1 Pt2' _cell_volume 56.18870628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 0.50000028 0.50000028 1 Pt Pt2 1 -0.50000000 0.75000011 0.25000011 1 Pt Pt3 1 0.50000000 0.25000011 -0.24999989 1 " ZrTaOs2,agm002194549,1.1326235976531145,160.20140129997938,142.74268434679004,12.749510499816957,"# generated using pymatgen data_ZrTaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52178898 _cell_length_b 4.52178898 _cell_length_c 4.52178898 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaOs2 _chemical_formula_sum 'Zr1 Ta1 Os2' _cell_volume 65.37562815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " Be4FeTa,agm003195938,0.6756217854293439,452.94381438488045,318.7998014529776,10.549377269022148,"# generated using pymatgen data_TaBe4Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32252585 _cell_length_b 4.32252585 _cell_length_c 4.32252585 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe4Fe _chemical_formula_sum 'Ta1 Be4 Fe1' _cell_volume 57.10811148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 -0.37481680 1.12445040 -0.37481680 1 Be Be2 1 -0.37481680 1.62518320 -0.37481680 1 Be Be3 1 -0.37481680 1.62518320 -0.87554960 1 Be Be4 1 -0.87554960 1.62518320 -0.37481680 1 Fe Fe5 1 -0.75000000 2.25000000 -0.75000000 1 " Li7Rh,agm003299765,0.4216613899252846,264.1354958721004,162.9191213450527,0.9293907410741012,"# generated using pymatgen data_Li7Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56899526 _cell_length_b 5.56899526 _cell_length_c 5.56899526 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Rh _chemical_formula_sum 'Li7 Rh1' _cell_volume 122.12808488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 -0.50000000 1 Li Li1 1 0.00000000 1.00000000 -0.50000000 1 Li Li2 1 -0.50000000 1.00000000 0.00000000 1 Li Li3 1 0.00000000 0.50000000 -0.50000000 1 Li Li4 1 -0.50000000 0.50000000 0.00000000 1 Li Li5 1 0.00000000 0.50000000 0.00000000 1 Li Li6 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " BeCoGeRu,agm001284786,0.1753504453952909,310.4282253316714,248.5065868493663,1.215873682176347e-06,"# generated using pymatgen data_BeCoGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97453287 _cell_length_b 3.97453287 _cell_length_c 3.97453287 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCoGeRu _chemical_formula_sum 'Be1 Co1 Ge1 Ru1' _cell_volume 44.39594250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " S2YLa,agm003615703,0.3778354574417161,229.532978202441,187.45027046875177,0.5673934769383014,"# generated using pymatgen data_LaYS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96323665 _cell_length_b 6.96323523 _cell_length_c 6.96323665 _cell_angle_alpha 33.00937779 _cell_angle_beta 33.00938686 _cell_angle_gamma 33.00937779 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYS2 _chemical_formula_sum 'La1 Y1 S2' _cell_volume 89.17115287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999932 0.50000084 0.49999932 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.25658835 0.25658913 0.25658835 1 S S3 1 0.74341028 0.74341255 0.74341028 1 " MgPd2In,agm002696841,0.3269711516506542,157.46362980277442,105.12740056574287,0.1117744789002148,"# generated using pymatgen data_MgInPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51801383 _cell_length_b 4.51801383 _cell_length_c 4.51801383 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgInPd2 _chemical_formula_sum 'Mg1 In1 Pd2' _cell_volume 65.21202244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 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 " ScY,agm003165804,0.5629152256856346,172.08370207659283,153.9303043244414,2.949530084414759,"# generated using pymatgen data_YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41993312 _cell_length_b 3.41993193 _cell_length_c 10.77172916 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc _chemical_formula_sum 'Y2 Sc2' _cell_volume 109.10661487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.25000003 1 Y Y1 1 0.33333351 0.66666701 0.75000010 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.50000006 1 " Si2Rh2Hf,agm002186415,0.3496491757836419,264.0735215903476,166.87699915249027,0.2987655401650255,"# generated using pymatgen data_Hf(SiRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63247235 _cell_length_b 5.63247235 _cell_length_c 5.63247235 _cell_angle_alpha 58.50479847 _cell_angle_beta 40.42869868 _cell_angle_gamma 40.42869868 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(SiRh)2 _chemical_formula_sum 'Hf1 Si2 Rh2' _cell_volume 74.45435282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 0.38404661 0.38404661 1 Si Si2 1 0.00000000 0.61595311 0.61595311 1 Rh Rh3 1 0.50000000 0.74999980 0.24999980 1 Rh Rh4 1 0.50000000 0.24999980 0.74999980 1 " TcRuHf2,agm001227670,0.2439323472874124,237.9506340705084,222.79704814255456,0.008125009156798,"# generated using pymatgen data_Hf2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54921898 _cell_length_b 4.54921898 _cell_length_c 3.21415969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcRu _chemical_formula_sum 'Hf2 Tc1 Ru1' _cell_volume 66.51829905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.50000000 0.50000000 0.49999986 1 Ru Ru3 1 0.00000000 0.00000000 0.49999986 1 " Ti6RhAu,agm003762383,0.916779441578346,212.70425036828857,163.2729605312324,10.48248088386514,"# generated using pymatgen data_Ti6RhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99996578 _cell_length_b 4.99996578 _cell_length_c 4.99996578 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6RhAu _chemical_formula_sum 'Ti6 Rh1 Au1' _cell_volume 124.99743343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24709640 0.50000000 1 Ti Ti1 1 0.75290370 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.75290370 1 Ti Ti3 1 0.24709640 0.50000000 0.00000000 1 Ti Ti4 1 0.00000000 0.75290370 0.50000000 1 Ti Ti5 1 0.50000000 0.00000000 0.24709640 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 Au Au7 1 0.50000000 0.50000000 0.50000000 1 " HNbOsTc2,subst1916416,1.0998834179624393,243.5515960428689,170.7304600713155,14.832430013938303,"# generated using pymatgen data_NbTc2HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91006200 _cell_length_b 3.91006200 _cell_length_c 4.00773545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2HOs _chemical_formula_sum 'Nb1 Tc2 H1 Os1' _cell_volume 61.27260335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Os Os2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " MgRh2Sb,agm003634342,0.3754687340230422,163.39365278362342,131.8448763005993,0.3834844670810409,"# generated using pymatgen data_MgSbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58173505 _cell_length_b 4.58173505 _cell_length_c 4.58173505 _cell_angle_alpha 81.54578979 _cell_angle_beta 55.00468316 _cell_angle_gamma 55.00468316 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSbRh2 _chemical_formula_sum 'Mg1 Sb1 Rh2' _cell_volume 62.12974807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000018 0.50000018 1 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.75000024 0.25000024 1 Rh Rh3 1 0.50000000 0.25000024 0.75000024 1 " N3Sc4,agm002163822,0.232546263781711,538.0423744201876,488.98380310060713,0.0079476830990153,"# generated using pymatgen data_Sc4N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48487437 _cell_length_b 5.48487437 _cell_length_c 5.48487437 _cell_angle_alpha 70.53828782 _cell_angle_beta 48.19569867 _cell_angle_gamma 48.19569867 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4N3 _chemical_formula_sum 'Sc4 N3' _cell_volume 89.83376431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73914479 0.73914479 1 Sc Sc1 1 -0.50000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 -0.50000000 1 Sc Sc3 1 0.00000000 0.26085531 0.26085531 1 N N4 1 0.50000000 0.25000005 -0.24999995 1 N N5 1 -0.50000000 0.75000005 0.25000005 1 N N6 1 0.00000000 0.50000005 0.50000005 1 " RuRhPt2,agm003165869,0.3907914289405778,227.09404285128775,211.5286487394161,0.7863854753920532,"# generated using pymatgen data_RuPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71757020 _cell_length_b 4.71757020 _cell_length_c 4.71757020 _cell_angle_alpha 70.11677726 _cell_angle_beta 47.92891389 _cell_angle_gamma 47.92891389 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPt2Rh _chemical_formula_sum 'Ru1 Pt2 Rh1' _cell_volume 56.71327992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pt Pt1 1 0.50000000 0.25000005 -0.24999995 1 Pt Pt2 1 -0.50000000 0.75000005 0.25000005 1 Rh Rh3 1 0.00000000 0.50000010 0.50000010 1 " SiReOs2,agm003183797,0.5614823129823457,215.9420648519976,188.11951350609525,3.57613407784243,"# generated using pymatgen data_ReSiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83478537 _cell_length_b 2.83478537 _cell_length_c 6.65939275 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSiOs2 _chemical_formula_sum 'Re1 Si1 Os2' _cell_volume 53.51493410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.50000000 0.50000000 0.00000000 1 Si Si1 1 0.50000000 0.50000000 0.49999996 1 Os Os2 1 0.00000000 0.00000000 0.72324140 1 Os Os3 1 0.00000000 0.00000000 0.27675847 1 " HCr2Ru,agm005106632,0.783403465063809,382.3712975033365,268.8119227540334,12.66813440306784,"# generated using pymatgen data_Cr2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51598927 _cell_length_b 6.51598870 _cell_length_c 6.51598927 _cell_angle_alpha 23.29325221 _cell_angle_beta 23.29323885 _cell_angle_gamma 23.29325221 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HRu _chemical_formula_sum 'Cr2 H1 Ru1' _cell_volume 37.98084324 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94230576 0.94230980 0.94230576 1 Cr Cr1 1 0.72529135 0.72529446 0.72529135 1 H H2 1 0.33181275 0.33181417 0.33181275 1 Ru Ru3 1 0.50058540 0.50058754 0.50058540 1 " MgGaRh,agm001267810,0.2615676700091662,215.1354096231361,170.97418408070692,0.017263494660424,"# generated using pymatgen data_MgGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24552154 _cell_length_b 4.24552005 _cell_length_c 3.01059697 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaRh _chemical_formula_sum 'Mg1 Ga1 Rh1' _cell_volume 46.99429578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.49999972 1 Ga Ga1 1 0.66666672 0.33333345 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " Sc2RhOs,agm002184063,0.1521586843484019,270.49371516481096,226.0716910497405,1.2489015721820598e-10,"# generated using pymatgen data_Sc2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49527911 _cell_length_b 4.49527911 _cell_length_c 4.49527911 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2OsRh _chemical_formula_sum 'Sc2 Os1 Rh1' _cell_volume 64.23252397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " P2Fe2Hf,agm002232331,0.4052489705326129,321.6580882308918,242.35195601136755,1.1137931667792125,"# generated using pymatgen data_Hf(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62709013 _cell_length_b 3.62708886 _cell_length_c 5.93593248 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(FeP)2 _chemical_formula_sum 'Hf1 Fe2 P2' _cell_volume 67.62948428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.35425091 1 Fe Fe2 1 0.33333351 0.66666701 0.64574927 1 P P3 1 0.33333351 0.66666701 0.27551320 1 P P4 1 0.66666672 0.33333345 0.72448699 1 " Bi2Nb2S2,subst1903014,1.317336147027947,167.58669311606127,113.85001358112196,12.694967879575048,"# generated using pymatgen data_NbBiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01796987 _cell_length_b 3.30661155 _cell_length_c 5.71503891 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.06782459 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbBiS _chemical_formula_sum 'Nb2 Bi2 S2' _cell_volume 132.62138695 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.69944437 0.00000000 0.62473855 1 S S1 1 0.69944467 0.50000000 0.12473838 1 Nb Nb2 1 0.48222713 0.00000000 0.95810046 1 Nb Nb3 1 0.48222715 0.50000000 0.45810009 1 Bi Bi4 1 0.14288737 0.00000000 0.29117111 1 Bi Bi5 1 0.14288731 0.50000000 0.79117140 1 " MgAlPd2,agm001148153,0.2567303795141468,243.3139883520961,181.74718768404048,0.0142181010799345,"# generated using pymatgen data_MgAlPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99290670 _cell_length_b 2.99290670 _cell_length_c 6.63730334 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlPd2 _chemical_formula_sum 'Mg1 Al1 Pd2' _cell_volume 59.45358154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Al Al1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.77410774 1 Pd Pd3 1 0.00000000 0.00000000 0.22589244 1 " HNi2Zn,agm005112784,0.1920818031499618,635.967086440205,380.0277308927893,6.126572698739783e-05,"# generated using pymatgen data_ZnNi2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28140176 _cell_length_b 6.28140172 _cell_length_c 6.28140176 _cell_angle_alpha 23.80160896 _cell_angle_beta 23.80161159 _cell_angle_gamma 23.80160896 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNi2H _chemical_formula_sum 'Zn1 Ni2 H1' _cell_volume 35.45992807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50007314 0.50007314 0.50007314 1 Ni Ni1 1 0.94303914 0.94303914 0.94303914 1 Ni Ni2 1 0.72364276 0.72364276 0.72364276 1 H H3 1 0.33322752 0.33322752 0.33322752 1 " N2YHf,agm002223279,0.3975537532149487,512.3096972408315,399.56651079923785,1.645988782893397,"# generated using pymatgen data_YHfN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75853631 _cell_length_b 5.75853535 _cell_length_c 5.75853631 _cell_angle_alpha 33.02416919 _cell_angle_beta 33.02421896 _cell_angle_gamma 33.02416919 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfN2 _chemical_formula_sum 'Y1 Hf1 N2' _cell_volume 50.47578301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.50000000 0.50000000 0.50000000 1 N N2 1 0.24210634 0.24210634 0.24210634 1 N N3 1 0.75789369 0.75789369 0.75789369 1 " Nb2MoTc3,agm003439303,0.7104659966786624,235.69046229244103,219.5027170319713,8.185932606541149,"# generated using pymatgen data_Nb2Tc3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13223112 _cell_length_b 3.13223112 _cell_length_c 9.40362498 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tc3Mo _chemical_formula_sum 'Nb2 Tc3 Mo1' _cell_volume 92.25775890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83235723 1 Nb Nb1 1 0.50000000 0.50000000 0.16764277 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.66338298 1 Tc Tc4 1 0.00000000 0.00000000 0.33661702 1 Mo Mo5 1 0.50000000 0.50000000 0.50000000 1 " GaZr2Cd,agm001125180,0.3925636825872694,189.64552825952973,151.04890873140664,0.5778108037075579,"# generated using pymatgen data_Zr2CdGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00094754 _cell_length_b 3.00094754 _cell_length_c 8.58562090 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CdGa _chemical_formula_sum 'Zr2 Cd1 Ga1' _cell_volume 77.31940729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77361961 1 Zr Zr1 1 0.00000000 0.00000000 0.22638035 1 Cd Cd2 1 0.50000000 0.50000000 0.49999997 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " ScZn2Os,agm003183848,0.3336323167827323,201.1964913085188,146.94096371677702,0.183975272606179,"# generated using pymatgen data_ScZn2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79629775 _cell_length_b 4.79629775 _cell_length_c 4.79629775 _cell_angle_alpha 69.49090351 _cell_angle_beta 47.53202219 _cell_angle_gamma 47.53202219 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZn2Os _chemical_formula_sum 'Sc1 Zn2 Os1' _cell_volume 58.89832419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 0.49999990 1 Zn Zn1 1 0.50000000 0.74999985 0.24999985 1 Zn Zn2 1 0.50000000 0.24999985 0.74999985 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Be4NbOs,agm001171190,0.3253055414006259,471.580097375057,347.71120579998103,0.35419113244413,"# generated using pymatgen data_Be4NbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42480776 _cell_length_b 4.42480776 _cell_length_c 4.42480776 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbOs _chemical_formula_sum 'Be4 Nb1 Os1' _cell_volume 61.25876321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87413630 1.62471210 -0.37528790 1 Be Be1 1 -0.37528790 1.12586370 -0.37528790 1 Be Be2 1 -0.37528790 1.62471210 -0.87413630 1 Be Be3 1 -0.37528790 1.62471210 -0.37528790 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 " Cr3Re,agm002145222,0.9372270273469484,274.27320689146217,239.4388368713238,15.886504710102193,"# generated using pymatgen data_Cr3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61450093 _cell_length_b 4.61450093 _cell_length_c 4.61450093 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Re _chemical_formula_sum 'Cr6 Re2' _cell_volume 98.25942386 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Cr Cr1 1 0.75000000 0.00000000 0.50000000 1 Cr Cr2 1 0.00000000 0.50000000 0.25000000 1 Cr Cr3 1 0.00000000 0.50000000 0.75000000 1 Cr Cr4 1 0.50000000 0.75000000 0.00000000 1 Cr Cr5 1 0.50000000 0.25000000 0.00000000 1 Re Re6 1 0.00000000 0.00000000 0.00000000 1 Re Re7 1 0.50000000 0.50000000 0.50000000 1 " CMgCoY2,agm001615754,0.3029466090798117,348.0909431259336,212.24285398584416,0.1140318129418826,"# generated using pymatgen data_Y2MgCoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01574478 _cell_length_b 5.01574478 _cell_length_c 3.64065829 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgCoC _chemical_formula_sum 'Y2 Mg1 Co1 C1' _cell_volume 91.59057355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg2 1 0.50000000 0.50000000 0.49999986 1 Co Co3 1 0.00000000 0.00000000 0.49999986 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " CTc3,agm003190466,0.5063736619627238,385.2859963053236,311.75634675015607,4.075770453941329,"# generated using pymatgen data_Tc3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79573368 _cell_length_b 2.79573270 _cell_length_c 7.02389227 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3C _chemical_formula_sum 'Tc3 C1' _cell_volume 47.54445440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Tc Tc1 1 0.66666672 0.33333345 0.19559502 1 Tc Tc2 1 0.66666672 0.33333345 0.80440510 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " LiSr2Tl,agm002693752,0.4225097672849673,132.84025664157102,84.49649900456512,0.4870688296704978,"# generated using pymatgen data_Sr2LiTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71327194 _cell_length_b 5.71327194 _cell_length_c 5.71327194 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LiTl _chemical_formula_sum 'Sr2 Li1 Tl1' _cell_volume 131.86808196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.75000000 0.75000000 1 Sr Sr1 1 0.25000000 0.25000000 0.25000000 1 Li Li2 1 0.50000000 0.50000000 0.50000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 " MgSc2Zr2,agm003386870,0.636859409117984,191.89691654992689,163.27994657380012,4.582229432863145,"# generated using pymatgen data_Mg(ZrSc)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20004941 _cell_length_b 3.20004829 _cell_length_c 13.00227756 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(ZrSc)2 _chemical_formula_sum 'Mg1 Zr2 Sc2' _cell_volume 115.30900647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999998 1 Zr Zr1 1 0.33333351 0.66666701 0.89972585 1 Zr Zr2 1 0.66666672 0.33333345 0.10027410 1 Sc Sc3 1 0.66666672 0.33333345 0.70785275 1 Sc Sc4 1 0.33333351 0.66666701 0.29214720 1 " Re8Zr4,subst52874,0.9928763103177104,182.78558812323507,164.94052726925668,12.038064913806124,"# generated using pymatgen data_ZrRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24979602 _cell_length_b 5.24979602 _cell_length_c 8.61439224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRe2 _chemical_formula_sum 'Zr4 Re8' _cell_volume 205.60805861 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43842963 1 Zr Zr1 1 0.66666700 0.33333300 0.93842963 1 Zr Zr2 1 0.66666700 0.33333300 0.56157037 1 Zr Zr3 1 0.33333300 0.66666700 0.06157037 1 Re Re4 1 0.65757731 0.82878915 0.75000000 1 Re Re5 1 0.34242269 0.17121085 0.25000000 1 Re Re6 1 0.82878915 0.17121085 0.25000000 1 Re Re7 1 0.17121085 0.34242269 0.75000000 1 Re Re8 1 0.17121085 0.82878915 0.75000000 1 Re Re9 1 0.82878915 0.65757731 0.25000000 1 Re Re10 1 0.00000000 0.00000000 0.50000000 1 Re Re11 1 0.00000000 0.00000000 0.00000000 1 " Mo6Pd2Ru4,subst109000,0.6230831923667957,226.9063635020021,209.86874307150129,5.517788740036983,"# generated using pymatgen data_Mo3PdRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73466127 _cell_length_b 4.74614144 _cell_length_c 13.35108029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3PdRu2 _chemical_formula_sum 'Mo6 Pd2 Ru4' _cell_volume 173.28486193 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000100 0.99492313 0.75000000 1 Mo Mo1 1 0.99999900 0.33104882 0.92203466 1 Mo Mo2 1 0.00000100 0.66895118 0.42203466 1 Mo Mo3 1 0.00000200 0.66895118 0.07796534 1 Mo Mo4 1 0.99999900 0.00507587 0.25000000 1 Mo Mo5 1 0.99999900 0.33104982 0.57796534 1 Pd Pd6 1 0.50000000 0.49118786 0.75000000 1 Pd Pd7 1 0.50000000 0.50881214 0.25000000 1 Ru Ru8 1 0.50000000 0.83796909 0.91423675 1 Ru Ru9 1 0.50000000 0.83796909 0.58576325 1 Ru Ru10 1 0.50000000 0.16203091 0.08576325 1 Ru Ru11 1 0.50000000 0.16203091 0.41423675 1 " NiZr2,agm002227605,0.6847014010537879,186.14432798064044,154.04527347955266,5.259248819912054,"# generated using pymatgen data_Zr2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21927118 _cell_length_b 5.21927118 _cell_length_c 5.21927118 _cell_angle_alpha 120.84210114 _cell_angle_beta 75.89716190 _cell_angle_gamma 75.89716190 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ni _chemical_formula_sum 'Zr4 Ni2' _cell_volume 106.16215842 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 0.66300412 0.83699602 1 Zr Zr1 1 0.82600810 0.83699612 0.33699602 1 Zr Zr2 1 0.50000000 0.33699612 0.16300412 1 Zr Zr3 1 0.17399190 0.16300422 0.66300412 1 Ni Ni4 1 0.00000000 0.25000000 0.25000000 1 Ni Ni5 1 0.00000000 0.75000012 0.75000012 1 " GaNb2,agm002151542,0.4781018404716728,212.4319436597765,185.92341875609327,1.918354234352593,"# generated using pymatgen data_Nb2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10405436 _cell_length_b 5.10405436 _cell_length_c 5.10405436 _cell_angle_alpha 119.19603182 _cell_angle_beta 75.16120124 _cell_angle_gamma 75.16120124 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ga _chemical_formula_sum 'Nb4 Ga2' _cell_volume 100.11411704 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84498052 0.65501972 1 Nb Nb1 1 -0.18996080 0.34498040 -0.15501960 1 Nb Nb2 1 0.50000000 0.15501960 -0.65501960 1 Nb Nb3 1 0.18996080 0.65501972 0.15501972 1 Ga Ga4 1 0.00000000 0.75000012 0.75000012 1 Ga Ga5 1 0.00000000 0.25000000 0.25000000 1 " Rh2Tc6Zr4,subst94962,0.682750047084109,214.05745913616667,186.58594008663877,6.313556094224555,"# generated using pymatgen data_Zr2Tc3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07429268 _cell_length_b 5.07429268 _cell_length_c 8.86985015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Tc3Rh _chemical_formula_sum 'Zr4 Tc6 Rh2' _cell_volume 197.78709005 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43027939 1 Zr Zr1 1 0.66666600 0.33333300 0.56972061 1 Zr Zr2 1 0.66666700 0.33333400 0.93027939 1 Zr Zr3 1 0.33333400 0.66666700 0.06972161 1 Tc Tc4 1 0.17031175 0.34062451 0.75000000 1 Tc Tc5 1 0.17031175 0.82968725 0.75000000 1 Tc Tc6 1 0.34062451 0.17031275 0.25000000 1 Tc Tc7 1 0.82968825 0.65937549 0.25000000 1 Tc Tc8 1 0.65937549 0.82968725 0.75000000 1 Tc Tc9 1 0.82968725 0.17031175 0.25000000 1 Rh Rh10 1 0.00000000 1.00000000 1.00000000 1 Rh Rh11 1 1.00000000 0.99999900 0.50000000 1 " CTi2Sb,agm002202857,0.4309689742136908,411.85245272886925,289.4070198483027,1.846325710675529,"# generated using pymatgen data_Ti2SbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20672286 _cell_length_b 3.20672174 _cell_length_c 13.06814925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SbC _chemical_formula_sum 'Ti4 Sb2 C2' _cell_volume 116.37705739 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58293006 1 Ti Ti1 1 0.33333351 0.66666701 0.08293006 1 Ti Ti2 1 0.33333351 0.66666701 0.41706991 1 Ti Ti3 1 0.66666672 0.33333345 0.91706991 1 Sb Sb4 1 0.33333351 0.66666701 0.74999999 1 Sb Sb5 1 0.66666672 0.33333345 0.24999999 1 C C6 1 0.00000000 0.00000000 0.50000000 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " GaGeRu2,agm001113410,0.489441194798747,199.6581090155929,171.37867905944523,1.9520784338627637,"# generated using pymatgen data_GaGeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98878335 _cell_length_b 2.98878335 _cell_length_c 6.00988740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaGeRu2 _chemical_formula_sum 'Ga1 Ge1 Ru2' _cell_volume 53.68527780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Ge Ge1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.75565836 1 Ru Ru3 1 0.00000000 0.00000000 0.24434189 1 " LiCa,agm002092269,0.1909743707824792,258.6086017508829,199.7587332835949,2.6664552466337537e-05,"# generated using pymatgen data_LiCa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80965150 _cell_length_b 3.80965150 _cell_length_c 8.39297465 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa _chemical_formula_sum 'Li2 Ca2' _cell_volume 121.81097215 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07909456 1 Li Li1 1 0.50000000 0.00000000 0.92090562 1 Ca Ca2 1 0.00000000 0.50000000 0.66564731 1 Ca Ca3 1 0.50000000 0.00000000 0.33435287 1 " Nb4Tc8,subst176593,1.5117493585028765,183.79511051037716,152.37805631850523,19.67983212773876,"# generated using pymatgen data_NbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10196823 _cell_length_b 5.10196824 _cell_length_c 8.32581278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2 _chemical_formula_sum 'Nb4 Tc8' _cell_volume 187.68638674 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43957849 1 Nb Nb1 1 0.66666700 0.33333300 0.93957849 1 Nb Nb2 1 0.66666700 0.33333300 0.56042151 1 Nb Nb3 1 0.33333300 0.66666700 0.06042151 1 Tc Tc4 1 0.65512651 0.82756326 0.75000000 1 Tc Tc5 1 0.34487349 0.17243674 0.25000000 1 Tc Tc6 1 0.82756326 0.17243674 0.25000000 1 Tc Tc7 1 0.17243674 0.34487249 0.75000000 1 Tc Tc8 1 0.17243674 0.82756326 0.75000000 1 Tc Tc9 1 0.82756326 0.65512751 0.25000000 1 Tc Tc10 1 0.00000000 0.00000000 0.50000000 1 Tc Tc11 1 0.00000000 0.00000000 0.00000000 1 " MgTi2Zr3,agm003435950,0.8128732567162802,206.17529035704015,181.8191088614012,9.198225075207926,"# generated using pymatgen data_MgZr3Ti2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01307311 _cell_length_b 3.01307311 _cell_length_c 13.53119309 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr3Ti2 _chemical_formula_sum 'Mg1 Zr3 Ti2' _cell_volume 122.84441909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.69028079 1 Zr Zr3 1 0.00000000 0.00000000 0.30971930 1 Ti Ti4 1 0.50000000 0.50000000 0.84201466 1 Ti Ti5 1 0.50000000 0.50000000 0.15798541 1 " Mo2HfTa,agm001215643,0.69522101171192,204.3879063081349,167.52905373251195,5.94743952557873,"# generated using pymatgen data_HfTaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57181961 _cell_length_b 4.57181961 _cell_length_c 3.24126009 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaMo2 _chemical_formula_sum 'Hf1 Ta1 Mo2' _cell_volume 67.74730984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000014 1 Ta Ta1 1 0.00000000 0.00000000 0.50000014 1 Mo Mo2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.50000000 0.00000000 1 " Pd2AuHg,agm002724744,0.1266192408949757,148.56008749525662,104.9217777986877,6.778902848933995e-26,"# generated using pymatgen data_HgPd2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51734778 _cell_length_b 4.51734778 _cell_length_c 4.51734778 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgPd2Au _chemical_formula_sum 'Hg1 Pd2 Au1' _cell_volume 65.18318587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 0.75000000 0.75000000 0.75000000 1 Pd Pd2 1 0.25000000 0.25000000 0.25000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " P2ZrLa,agm003192617,0.3031240861085262,296.92862814744905,234.37592467838,0.1265425471531962,"# generated using pymatgen data_LaZrP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95142587 _cell_length_b 6.95142552 _cell_length_c 6.95142587 _cell_angle_alpha 32.52487222 _cell_angle_beta 32.52483582 _cell_angle_gamma 32.52487222 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZrP2 _chemical_formula_sum 'La1 Zr1 P2' _cell_volume 86.34992572 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.49999963 0.50000117 0.49999963 1 P P2 1 0.76018479 0.76018714 0.76018479 1 P P3 1 0.23981446 0.23981520 0.23981446 1 " VNbW2,agm001100418,0.3506322266093082,269.0339677538613,225.5194798942557,0.4115196680034934,"# generated using pymatgen data_NbVW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42755765 _cell_length_b 4.42755765 _cell_length_c 4.42755765 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVW2 _chemical_formula_sum 'Nb1 V1 W2' _cell_volume 61.37304560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 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 " TiZn2Zr,agm001115835,0.180510870261921,201.5779018573956,154.3647820086599,2.6273028208476905e-06,"# generated using pymatgen data_ZrTiZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18627652 _cell_length_b 3.18627652 _cell_length_c 6.43964645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiZn2 _chemical_formula_sum 'Zr1 Ti1 Zn2' _cell_volume 65.37759640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Zn Zn2 1 0.00000000 0.00000000 0.77420632 1 Zn Zn3 1 0.00000000 0.00000000 0.22579353 1 " MoTa4,agm003195073,0.686835166945646,186.59293504645103,155.03968524414694,5.334986071696656,"# generated using pymatgen data_Ta4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38674504 _cell_length_b 5.38674472 _cell_length_c 5.38674504 _cell_angle_alpha 50.42198945 _cell_angle_beta 50.42200090 _cell_angle_gamma 50.42198945 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4Mo _chemical_formula_sum 'Ta4 Mo1' _cell_volume 85.53664071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19465108 0.19465108 0.19465108 1 Ta Ta1 1 0.39710146 0.39710146 0.39710146 1 Ta Ta2 1 0.60289857 0.60289857 0.60289857 1 Ta Ta3 1 0.80534895 0.80534895 0.80534895 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 " LiScIn,agm003159642,0.3427398996368884,231.394886451306,177.8795499568246,0.2744093481706635,"# generated using pymatgen data_LiScIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71735552 _cell_length_b 4.71735387 _cell_length_c 3.15427392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScIn _chemical_formula_sum 'Li1 Sc1 In1' _cell_volume 60.78928689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.00000000 1 Sc Sc1 1 0.66666672 0.33333345 0.49999985 1 In In2 1 0.00000000 0.00000000 0.00000000 1 " HIrMoTc2,subst651039,0.6765392890843342,338.54733487122047,223.05997292063856,7.413862371522986,"# generated using pymatgen data_Tc2MoHIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91093459 _cell_length_b 3.91093459 _cell_length_c 3.87322736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoHIr _chemical_formula_sum 'Tc2 Mo1 H1 Ir1' _cell_volume 59.24259812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.50000000 1 Ir Ir2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " ScCr4Mo,agm003204435,0.3608698892928174,328.01067680610026,299.0223009148626,0.6679368973795509,"# generated using pymatgen data_ScCr4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84025466 _cell_length_b 4.84025466 _cell_length_c 4.84025466 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCr4Mo _chemical_formula_sum 'Sc1 Cr4 Mo1' _cell_volume 80.18435454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 -0.62470190 1.37529810 -0.12589430 1 Cr Cr2 1 -0.62470190 1.87410570 -0.62470190 1 Cr Cr3 1 -0.12589430 1.37529810 -0.62470190 1 Cr Cr4 1 -0.62470190 1.37529810 -0.62470190 1 Mo Mo5 1 -0.25000000 0.75000000 -0.25000000 1 " AlNi2Lu,agm002367278,0.3243605832535745,216.9137920498195,156.05959452197553,0.1551509019834336,"# generated using pymatgen data_LuAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84536592 _cell_length_b 4.84536671 _cell_length_c 4.84536592 _cell_angle_alpha 50.09696707 _cell_angle_beta 50.09698958 _cell_angle_gamma 50.09696707 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAlNi2 _chemical_formula_sum 'Lu1 Al1 Ni2' _cell_volume 61.62146167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.50000057 0.49999955 0.50000057 1 Ni Ni2 1 0.20848245 0.20848202 0.20848245 1 Ni Ni3 1 0.79151869 0.79151707 0.79151869 1 " Ti2MoCd,agm001115283,0.5563545563269833,244.79343878639185,204.30899407295064,3.768278185378122,"# generated using pymatgen data_Ti2CdMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22214044 _cell_length_b 3.22214044 _cell_length_c 6.46344618 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CdMo _chemical_formula_sum 'Ti2 Cd1 Mo1' _cell_volume 67.10471997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78281286 1 Ti Ti1 1 0.00000000 0.00000000 0.21718738 1 Cd Cd2 1 0.50000000 0.50000000 0.50000010 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " HNLa2,agm002280004,0.4393977317744252,330.25064898591114,216.2977897772042,1.5201310211838943,"# generated using pymatgen data_La2HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48227972 _cell_length_b 6.48228134 _cell_length_c 6.48227972 _cell_angle_alpha 32.66023491 _cell_angle_beta 32.66021107 _cell_angle_gamma 32.66023491 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2HN _chemical_formula_sum 'La2 H1 N1' _cell_volume 70.55496571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24270428 0.24270353 0.24270428 1 La La1 1 0.75729654 0.75729420 0.75729654 1 H H2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000041 0.49999887 0.50000041 1 " CaScTl2,agm002203989,0.3901349440699375,141.24157858126486,104.3024314087518,0.3847391565145239,"# generated using pymatgen data_CaScTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20368426 _cell_length_b 5.20368426 _cell_length_c 5.20368426 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScTl2 _chemical_formula_sum 'Ca1 Sc1 Tl2' _cell_volume 99.63635105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 0.25000000 0.25000000 0.25000000 1 Tl Tl3 1 0.75000000 0.75000000 0.75000000 1 " Ru8Zr4,subst52884,0.8203518459061315,203.51818916759368,175.5630123360012,9.059878359129309,"# generated using pymatgen data_ZrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11854727 _cell_length_b 5.11854727 _cell_length_c 8.48762932 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRu2 _chemical_formula_sum 'Zr4 Ru8' _cell_volume 192.57968532 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.66666700 0.33333300 0.93324832 1 Zr Zr1 1 0.33333300 0.66666700 0.06675168 1 Zr Zr2 1 0.33333300 0.66666700 0.43324832 1 Zr Zr3 1 0.66666700 0.33333300 0.56675168 1 Ru Ru4 1 0.17138906 0.34277913 0.75000000 1 Ru Ru5 1 0.17138906 0.82861094 0.75000000 1 Ru Ru6 1 0.34277913 0.17138906 0.25000000 1 Ru Ru7 1 0.82861094 0.65722087 0.25000000 1 Ru Ru8 1 0.00000000 0.00000000 0.00000000 1 Ru Ru9 1 0.65722087 0.82861094 0.75000000 1 Ru Ru10 1 0.82861094 0.17138906 0.25000000 1 Ru Ru11 1 0.00000000 0.00000000 0.50000000 1 " NTi2Hg,agm005104023,0.3022054529905143,428.43024490071934,306.07010316957866,0.160530547553288,"# generated using pymatgen data_Ti2HgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06693653 _cell_length_b 7.06693645 _cell_length_c 7.06693653 _cell_angle_alpha 24.97380664 _cell_angle_beta 24.97376061 _cell_angle_gamma 24.97380664 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2HgN _chemical_formula_sum 'Ti2 Hg1 N1' _cell_volume 55.34590721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94754014 0.94754394 0.94754014 1 Ti Ti1 1 0.71941834 0.71942122 0.71941834 1 Hg Hg2 1 0.50069806 0.50070006 0.50069806 1 N N3 1 0.33233750 0.33233883 0.33233750 1 " LiAlSiRh,agm001306738,0.4363127245372419,301.72333210267215,218.07182493862936,1.479476775359792,"# generated using pymatgen data_LiAlSiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15174267 _cell_length_b 4.15174267 _cell_length_c 4.15174267 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlSiRh _chemical_formula_sum 'Li1 Al1 Si1 Rh1' _cell_volume 50.60300230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 -0.75000000 2.25000000 -0.75000000 1 Si Si2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " CaYTl2,agm002204098,0.4557545756714723,119.79456788555942,94.71247819957092,0.790956488096413,"# generated using pymatgen data_CaYTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34136593 _cell_length_b 5.34136593 _cell_length_c 5.34136593 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYTl2 _chemical_formula_sum 'Ca1 Y1 Tl2' _cell_volume 107.75613298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl2 1 0.75000000 0.75000000 0.75000000 1 Tl Tl3 1 0.25000000 0.25000000 0.25000000 1 " RuTaTiZr,subst1343380,0.6855776660850194,224.63484581893223,199.55925299613853,6.820138530799761,"# generated using pymatgen data_ZrTaTiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55405704 _cell_length_b 4.55405704 _cell_length_c 4.55405704 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaTiRu _chemical_formula_sum 'Zr1 Ta1 Ti1 Ru1' _cell_volume 66.78522612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Ti Ti1 1 0.25000000 0.25000000 0.25000000 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.50000000 0.50000000 0.50000000 1 " W,agm002030874,0.3120653688761046,231.3598966985253,218.64732716470152,0.1547882591288233,"# generated using pymatgen data_W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73262180 _cell_length_b 2.73262180 _cell_length_c 2.73262180 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural W _chemical_formula_sum W1 _cell_volume 15.70784822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.00000000 0.00000000 0.00000000 1 " HAl2CoRu,agm001628493,0.1344199933319699,787.5825525650142,380.7975188126948,7.259595014395408e-18,"# generated using pymatgen data_Al2CoHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09960304 _cell_length_b 4.09960304 _cell_length_c 3.08479550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoHRu _chemical_formula_sum 'Al2 Co1 H1 Ru1' _cell_volume 51.84537160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.50000000 0.50000000 0.50000000 1 " TiZnZr2,agm001115834,0.7996343413073786,192.00145114463896,158.12221442408148,7.75220349376929,"# generated using pymatgen data_Zr2TiZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04280652 _cell_length_b 3.04280652 _cell_length_c 8.14185649 _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 75.38277474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75602514 1 Zr Zr1 1 0.00000000 0.00000000 0.24397486 1 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " SiTcOs2,agm003183855,0.5889289437749426,238.74716666751823,213.91938080250813,4.74693656217848,"# generated using pymatgen data_SiTcOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83794826 _cell_length_b 2.83794826 _cell_length_c 6.59540028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTcOs2 _chemical_formula_sum 'Si1 Tc1 Os2' _cell_volume 53.11902636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.50000000 0.50000000 0.50000004 1 Os Os2 1 0.00000000 0.00000000 0.77616763 1 Os Os3 1 0.00000000 0.00000000 0.22383241 1 " Be2CoNi,agm003187020,0.1480121109285919,444.3693152751547,352.7164418707807,1.3122795545286048e-11,"# generated using pymatgen data_Be2CoNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62132209 _cell_length_b 3.62132209 _cell_length_c 2.59245379 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoNi _chemical_formula_sum 'Be2 Co1 Ni1' _cell_volume 33.99737083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Be Be1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.50000000 0.50000014 1 Ni Ni3 1 0.00000000 0.00000000 0.50000014 1 " CrNbV2,subst1766814,0.9803295221502044,240.11600753747396,160.45836745816928,11.63013913554342,"# generated using pymatgen data_NbV2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96889658 _cell_length_b 2.96889658 _cell_length_c 6.17451904 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV2Cr _chemical_formula_sum 'Nb1 V2 Cr1' _cell_volume 54.42435272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.00000000 0.00000000 0.77389091 1 V V3 1 0.00000000 0.00000000 0.22610909 1 " ScMo5,agm003198220,0.373920565059241,269.70536997348006,247.53958846441304,0.7002623606911991,"# generated using pymatgen data_ScMo5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13794359 _cell_length_b 3.13794359 _cell_length_c 9.78732135 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMo5 _chemical_formula_sum 'Sc1 Mo5' _cell_volume 96.37271879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 0.81302677 1 Mo Mo2 1 0.00000000 0.00000000 0.18697323 1 Mo Mo3 1 0.50000000 0.50000000 0.66233280 1 Mo Mo4 1 0.50000000 0.50000000 0.33766720 1 Mo Mo5 1 0.00000000 0.00000000 0.50000000 1 " PScNi,agm002233611,0.3840230245380372,279.2422149442774,223.4641010488749,0.7486190332952134,"# generated using pymatgen data_ScNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74753456 _cell_length_b 3.74753325 _cell_length_c 3.57099945 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiP _chemical_formula_sum 'Sc1 Ni1 P1' _cell_volume 43.43216781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.33333351 0.66666701 0.50000000 1 P P2 1 0.66666672 0.33333345 0.50000000 1 " ScTiOs2,agm002184893,0.3234850118444438,266.9776133271316,228.66766876038596,0.2220040306272449,"# generated using pymatgen data_ScTiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40520123 _cell_length_b 4.40520123 _cell_length_c 4.40520123 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiOs2 _chemical_formula_sum 'Sc1 Ti1 Os2' _cell_volume 60.44804465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 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 " BRh2In,agm005110823,0.6262931600667772,220.22557117736565,138.43726628003105,3.7210244383681297,"# generated using pymatgen data_InBRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63714832 _cell_length_b 6.63714721 _cell_length_c 6.63714832 _cell_angle_alpha 27.58718348 _cell_angle_beta 27.58719205 _cell_angle_gamma 27.58718348 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBRh2 _chemical_formula_sum 'In1 B1 Rh2' _cell_volume 55.35059698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49972534 0.49972715 0.49972534 1 B B1 1 0.33304251 0.33304372 0.33304251 1 Rh Rh2 1 0.94385278 0.94385621 0.94385278 1 Rh Rh3 1 0.72340239 0.72340501 0.72340239 1 " Be2GaRh3,agm003437959,0.1941926856146385,342.642853870434,264.190229497671,6.01861980695677e-05,"# generated using pymatgen data_Be2GaRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83500816 _cell_length_b 2.83500816 _cell_length_c 8.55297296 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2GaRh3 _chemical_formula_sum 'Be2 Ga1 Rh3' _cell_volume 68.74256357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84649455 1 Be Be1 1 0.50000000 0.50000000 0.15350545 1 Ga Ga2 1 0.50000000 0.50000000 0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.68241902 1 Rh Rh5 1 0.00000000 0.00000000 0.31758095 1 " C2ZrTa,agm003179777,0.6562176183769526,496.2955047744989,299.5585701835489,9.18408308479176,"# generated using pymatgen data_ZrTaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21557600 _cell_length_b 3.21557600 _cell_length_c 4.53653140 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaC2 _chemical_formula_sum 'Zr1 Ta1 C2' _cell_volume 46.90741264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.00000000 0.00000000 0.50000007 1 C C3 1 0.50000000 0.50000000 0.00000000 1 " LiVPd2,agm001141996,0.564791911222637,227.39617647644783,175.35505404480688,3.407649996557772,"# generated using pymatgen data_LiVPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75679629 _cell_length_b 2.75679629 _cell_length_c 7.01295895 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVPd2 _chemical_formula_sum 'Li1 V1 Pd2' _cell_volume 53.29796769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.50000000 1 Pd Pd2 1 0.00000000 0.00000000 0.75213988 1 Pd Pd3 1 0.00000000 0.00000000 0.24786016 1 " Mg2ScSn,agm001213411,0.172341393602751,253.3227262103739,221.12392130093505,4.777584613778339e-07,"# generated using pymatgen data_Mg2ScSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32212840 _cell_length_b 4.32212840 _cell_length_c 4.55781839 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ScSn _chemical_formula_sum 'Mg2 Sc1 Sn1' _cell_volume 85.14366618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc2 1 0.50000000 0.50000000 0.49999991 1 Sn Sn3 1 0.00000000 0.00000000 0.49999991 1 " TcWOs2,agm003183864,0.8080770678286926,208.9247912364212,196.7258205859564,9.797029620382348,"# generated using pymatgen data_TcOs2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86242052 _cell_length_b 3.86242052 _cell_length_c 3.85999106 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcOs2W _chemical_formula_sum 'Tc1 Os2 W1' _cell_volume 57.58447486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.50000010 1 " Ir4Nb8,subst1894992,0.8424717732648465,193.42802747277753,159.74219827251707,8.713979270834905,"# generated using pymatgen data_Nb2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46421438 _cell_length_b 5.38839405 _cell_length_c 8.17714222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ir _chemical_formula_sum 'Nb8 Ir4' _cell_volume 196.70071625 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.47366116 0.74936503 1 Nb Nb1 1 0.75000000 0.52633884 0.25063497 1 Nb Nb2 1 0.25000000 0.97366116 0.75063497 1 Nb Nb3 1 0.75000000 0.02633884 0.24936503 1 Nb Nb4 1 0.75000000 0.17525638 0.90743977 1 Nb Nb5 1 0.25000000 0.82474362 0.09256023 1 Nb Nb6 1 0.75000000 0.67525638 0.59256023 1 Nb Nb7 1 0.25000000 0.32474362 0.40743977 1 Ir Ir8 1 0.25000000 0.81790255 0.43255728 1 Ir Ir9 1 0.75000000 0.18209745 0.56744272 1 Ir Ir10 1 0.25000000 0.31790255 0.06744272 1 Ir Ir11 1 0.75000000 0.68209745 0.93255728 1 " MgCuPt2,agm002285641,0.1943442001362846,184.2188717878825,155.44993806804962,3.627413994072019e-05,"# generated using pymatgen data_MgCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92421678 _cell_length_b 3.92421678 _cell_length_c 3.69018041 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuPt2 _chemical_formula_sum 'Mg1 Cu1 Pt2' _cell_volume 56.82684959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.00000000 0.50000000 1 Pt Pt3 1 0.00000000 0.50000000 0.50000000 1 " Ti2VNi,agm001115654,0.7600161258765301,239.8594022617358,201.68546147279747,8.844531384587349,"# generated using pymatgen data_Ti2VNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00664202 _cell_length_b 3.00664202 _cell_length_c 6.09228356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VNi _chemical_formula_sum 'Ti2 V1 Ni1' _cell_volume 55.07361122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75307394 1 Ti Ti1 1 0.00000000 0.00000000 0.24692616 1 V V2 1 0.50000000 0.50000000 0.50000005 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " ZrHf,agm002033806,0.6495318363576514,164.46246770769048,142.20972123843447,4.214533838975375,"# generated using pymatgen data_HfZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17575859 _cell_length_b 3.17575748 _cell_length_c 5.04709339 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr _chemical_formula_sum 'Hf1 Zr1' _cell_volume 44.08255245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000006 1 " Y2ZrLu,agm001231638,0.5709791310943709,152.7330368797372,140.88228707349202,2.8277685903331,"# generated using pymatgen data_Y2LuZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77326150 _cell_length_b 4.77326150 _cell_length_c 4.77150494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2LuZr _chemical_formula_sum 'Y2 Lu1 Zr1' _cell_volume 108.71408950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.50000010 1 Zr Zr3 1 0.00000000 0.00000000 0.50000010 1 " NiNb2Rh,agm001218150,0.5812489201969564,219.27530600670005,197.82423866417605,4.209763546549509,"# generated using pymatgen data_Nb2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88979698 _cell_length_b 3.88979698 _cell_length_c 3.85464877 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2NiRh _chemical_formula_sum 'Nb2 Ni1 Rh1' _cell_volume 58.32284229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.50000000 0.50000000 0.50000020 1 Rh Rh3 1 0.00000000 0.00000000 0.50000020 1 " Sc2TcCd,agm003186412,0.4532551631471397,213.83501206345807,168.54019141822766,1.3720983516806329,"# generated using pymatgen data_Sc2CdTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28243119 _cell_length_b 3.28243119 _cell_length_c 7.00704525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdTc _chemical_formula_sum 'Sc2 Cd1 Tc1' _cell_volume 75.49638958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78798653 1 Sc Sc1 1 0.00000000 0.00000000 0.21201370 1 Cd Cd2 1 0.50000000 0.50000000 0.50000009 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " SiTiZr,agm002188426,0.3869790678838556,307.15817814935485,261.1598639439987,0.9163296746723738,"# generated using pymatgen data_ZrTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75276760 _cell_length_b 3.75276760 _cell_length_c 7.30371135 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiSi _chemical_formula_sum 'Zr2 Ti2 Si2' _cell_volume 102.86009973 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.64169601 1 Zr Zr1 1 0.00000000 0.50000000 0.35830399 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Si Si4 1 0.50000000 0.00000000 0.25802982 1 Si Si5 1 0.00000000 0.50000000 0.74197018 1 " Ti2MoIn,agm001116545,0.4789848588542776,250.5403579883551,215.01950697024355,2.23685247379891,"# generated using pymatgen data_Ti2InMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26228594 _cell_length_b 3.26228594 _cell_length_c 6.37220356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InMo _chemical_formula_sum 'Ti2 In1 Mo1' _cell_volume 67.81623731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78098182 1 Ti Ti1 1 0.00000000 0.00000000 0.21901828 1 In In2 1 0.50000000 0.50000000 0.50000005 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Li7Pd,agm003299764,0.4577878884252827,267.9260200594178,187.45640629577312,1.5995639320957225,"# generated using pymatgen data_Li7Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66955443 _cell_length_b 5.66955443 _cell_length_c 5.66955443 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Pd _chemical_formula_sum 'Li7 Pd1' _cell_volume 128.86405378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 -0.50000000 1 Li Li1 1 0.00000000 1.00000000 -0.50000000 1 Li Li2 1 -0.50000000 1.00000000 0.00000000 1 Li Li3 1 0.00000000 0.50000000 -0.50000000 1 Li Li4 1 -0.50000000 0.50000000 0.00000000 1 Li Li5 1 0.00000000 0.50000000 0.00000000 1 Li Li6 1 -0.50000000 1.50000000 -0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 " ScRu2,agm002184779,0.8829772104073674,197.37959408918343,175.20783918034945,10.425825756978696,"# generated using pymatgen data_ScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12684354 _cell_length_b 5.12684354 _cell_length_c 5.12684354 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRu2 _chemical_formula_sum 'Sc2 Ru4' _cell_volume 95.28733799 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Sc Sc1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.12500000 0.87500000 -0.12500000 1 Ru Ru3 1 -0.12500000 0.37500000 -0.12500000 1 Ru Ru4 1 -0.12500000 0.87500000 -0.62500000 1 Ru Ru5 1 -0.62500000 0.87500000 -0.12500000 1 " Ti2MnRh,agm001116631,0.149724599481373,325.9677094488272,297.3831747902886,3.5895992388340444e-11,"# generated using pymatgen data_Ti2MnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98624012 _cell_length_b 2.98624012 _cell_length_c 6.04113988 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnRh _chemical_formula_sum 'Ti2 Mn1 Rh1' _cell_volume 53.87265060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76570901 1 Ti Ti1 1 0.00000000 0.00000000 0.23429119 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000005 1 " AlScYCd,agm001315661,0.216328260452857,211.94175838226573,158.56210575175714,0.0006104799479286,"# generated using pymatgen data_YScAlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99621002 _cell_length_b 4.99621002 _cell_length_c 4.99621002 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScAlCd _chemical_formula_sum 'Y1 Sc1 Al1 Cd1' _cell_volume 88.18750581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 -0.25000000 0.75000000 -0.25000000 1 Sc Sc1 1 -0.75000000 2.25000000 -0.75000000 1 Al Al2 1 -0.50000000 1.50000000 -0.50000000 1 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 " Be2Ti3Fe,agm003435918,0.2148622158311687,349.8355707680517,291.9427252601686,0.0009657270244812,"# generated using pymatgen data_Ti3Be2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92239489 _cell_length_b 2.92239489 _cell_length_c 8.66858892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Be2Fe _chemical_formula_sum 'Ti3 Be2 Fe1' _cell_volume 74.03314659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66675536 1 Ti Ti2 1 0.00000000 0.00000000 0.33324477 1 Be Be3 1 0.50000000 0.50000000 0.83284680 1 Be Be4 1 0.50000000 0.50000000 0.16715334 1 Fe Fe5 1 0.50000000 0.50000000 0.50000007 1 " Cr4RhOs,agm003204436,0.6144312294371106,319.04689633174405,284.5856673707357,7.189278098218837,"# generated using pymatgen data_Cr4OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72213013 _cell_length_b 4.72213013 _cell_length_c 4.72213013 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4OsRh _chemical_formula_sum 'Cr4 Os1 Rh1' _cell_volume 74.45585521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37498670 1.62501330 -0.37498670 1 Cr Cr1 1 -0.37498670 1.62501330 -0.87503990 1 Cr Cr2 1 -0.37498670 1.12496010 -0.37498670 1 Cr Cr3 1 -0.87503990 1.62501330 -0.37498670 1 Os Os4 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 " HRuRh2,agm001933960,0.5426544784337377,333.23643092064106,237.83977303403435,4.031256101550322,"# generated using pymatgen data_HRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87124294 _cell_length_b 6.87124309 _cell_length_c 6.87124294 _cell_angle_alpha 22.81394076 _cell_angle_beta 22.81398213 _cell_angle_gamma 22.81394076 _symmetry_Int_Tables_number 1 _chemical_formula_structural HRuRh2 _chemical_formula_sum 'H1 Ru1 Rh2' _cell_volume 42.79723433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000063 0.49999844 0.50000063 1 Rh Rh2 1 0.27283160 0.27283041 0.27283160 1 Rh Rh3 1 0.72716962 0.72716643 0.72716962 1 " Mo3OsRh2,subst745971,0.8038151152110015,222.23265827026216,203.51692433527384,10.0397326814143,"# generated using pymatgen data_Mo3OsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73597171 _cell_length_b 4.75761076 _cell_length_c 6.80916442 _cell_angle_alpha 76.98491750 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3OsRh2 _chemical_formula_sum 'Mo3 Os1 Rh2' _cell_volume 86.35586822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000100 0.22758268 0.32989451 1 Mo Mo1 1 0.00000000 0.00000100 -0.00000000 1 Mo Mo2 1 0.99999900 0.77241632 0.67010449 1 Os Os3 1 0.50000000 0.50000100 1.00000000 1 Rh Rh4 1 0.50000000 0.72884360 0.33768999 1 Rh Rh5 1 0.50000000 0.27115540 0.66231101 1 " HTi2NbTl,agm001629797,0.5289204120915417,267.90201075361057,208.919670058322,3.2245918023483715,"# generated using pymatgen data_Ti2NbTlH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33265956 _cell_length_b 4.33265956 _cell_length_c 3.84405254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbTlH _chemical_formula_sum 'Ti2 Nb1 Tl1 H1' _cell_volume 72.16031936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.50000000 1 Tl Tl3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ti2MnNi,agm002744499,0.2879692265722968,290.9012844790435,262.14919349019146,0.0838732583547703,"# generated using pymatgen data_Ti2MnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17053535 _cell_length_b 4.17053535 _cell_length_c 4.17053535 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnNi _chemical_formula_sum 'Ti2 Mn1 Ni1' _cell_volume 51.29327425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.50000000 1.50000000 -0.50000000 1 " TiNbTcRh,agm001294410,0.7068766131528676,214.39950700629836,187.8714091186485,6.93674503088313,"# generated using pymatgen data_TiNbTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40012092 _cell_length_b 4.40012092 _cell_length_c 4.40012092 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbTcRh _chemical_formula_sum 'Ti1 Nb1 Tc1 Rh1' _cell_volume 60.23915027 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.25000000 1 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " HLiPd3,agm002487168,0.320202539960389,380.6102170770483,182.22150425354383,0.162391461196569,"# generated using pymatgen data_LiHPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89973757 _cell_length_b 3.89973757 _cell_length_c 3.89973757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHPd3 _chemical_formula_sum 'Li1 H1 Pd3' _cell_volume 59.30702611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 0.50000000 0.50000000 0.50000000 1 Pd Pd2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.00000000 0.50000000 1 Pd Pd4 1 0.00000000 0.50000000 0.50000000 1 " H2Sc2Ru,agm002925338,0.2472166700940918,609.8808176047055,297.516735861778,0.0133873970497891,"# generated using pymatgen data_Sc2H2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17658903 _cell_length_b 6.17658903 _cell_length_c 6.17658903 _cell_angle_alpha 42.72501781 _cell_angle_beta 29.85255839 _cell_angle_gamma 29.85255839 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2H2Ru _chemical_formula_sum 'Sc2 H2 Ru1' _cell_volume 58.23765588 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63837480 0.63837480 1 Sc Sc1 1 0.00000000 0.36162545 0.36162545 1 H H2 1 0.50000000 0.75000017 0.25000017 1 H H3 1 0.50000000 0.25000017 0.75000017 1 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 " Ti2CrZn,agm001115838,0.6452619277594661,265.3894527195794,222.7635435577599,6.487860403228385,"# generated using pymatgen data_Ti2ZnCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05894695 _cell_length_b 3.05894695 _cell_length_c 6.08727385 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnCr _chemical_formula_sum 'Ti2 Zn1 Cr1' _cell_volume 56.95957385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77099438 1 Ti Ti1 1 0.00000000 0.00000000 0.22900577 1 Zn Zn2 1 0.50000000 0.50000000 0.50000005 1 Cr Cr3 1 0.50000000 0.50000000 0.00000000 1 " VNbMo2,agm001100412,0.3390812819751338,293.7244871779536,267.39409846744365,0.379555106458131,"# generated using pymatgen data_NbVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41106732 _cell_length_b 4.41106732 _cell_length_c 4.41106732 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVMo2 _chemical_formula_sum 'Nb1 V1 Mo2' _cell_volume 60.68984952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo3 1 -0.75000000 2.25000000 -0.75000000 1 " CrOs,subst529171,1.023631761091222,228.59046840145888,195.32161288856764,15.032564675829944,"# generated using pymatgen data_CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66056691 _cell_length_b 2.66056691 _cell_length_c 4.18548859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrOs _chemical_formula_sum 'Cr1 Os1' _cell_volume 25.65813974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.00000000 1 Os Os1 1 0.66666700 0.33333300 0.50000000 1 " CrMnNb2,agm002666170,0.2397476310548556,311.7486501091884,286.77939866133653,0.0078969960265378,"# generated using pymatgen data_MnNb2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30695901 _cell_length_b 4.30695901 _cell_length_c 4.30695901 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb2Cr _chemical_formula_sum 'Mn1 Nb2 Cr1' _cell_volume 56.49333560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 -0.50000000 1.50000000 -0.50000000 1 Nb Nb1 1 -0.25000000 0.75000000 -0.25000000 1 Nb Nb2 1 -0.75000000 2.25000000 -0.75000000 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 " Al3TiNi2,agm003435781,0.2604650972639459,316.32881772383485,269.3577475176421,0.0256884952863442,"# generated using pymatgen data_TiAl3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86480401 _cell_length_b 2.86480401 _cell_length_c 9.53971999 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl3Ni2 _chemical_formula_sum 'Ti1 Al3 Ni2' _cell_volume 78.29345502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.00000000 0.00000000 0.70194425 1 Al Al3 1 0.00000000 0.00000000 0.29805572 1 Ni Ni4 1 0.50000000 0.50000000 0.85175811 1 Ni Ni5 1 0.50000000 0.50000000 0.14824186 1 " NTc3,agm003188842,0.4586705118192412,424.7797239006716,348.5187695227833,2.995786003059962,"# generated using pymatgen data_Tc3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78350969 _cell_length_b 2.78350871 _cell_length_c 7.00590460 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3N _chemical_formula_sum 'Tc3 N1' _cell_volume 47.00890369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.50000000 1 Tc Tc1 1 0.33333351 0.66666701 0.80390209 1 Tc Tc2 1 0.33333351 0.66666701 0.19609787 1 N N3 1 0.66666672 0.33333345 0.00000000 1 " Mo2Nb2Ti4,subst2318632,0.8776391346565423,231.9732116308633,199.09461534998775,11.734428554724172,"# generated using pymatgen data_Ti2NbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15011161 _cell_length_b 6.42574685 _cell_length_c 6.42573198 _cell_angle_alpha 92.81398284 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbMo _chemical_formula_sum 'Ti4 Nb2 Mo2' _cell_volume 129.91166990 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.13761390 0.38998955 1 Ti Ti1 1 0.25000000 0.86238610 0.61001045 1 Ti Ti2 1 0.75000000 0.61001057 0.86238634 1 Ti Ti3 1 0.25000000 0.38998943 0.13761366 1 Nb Nb4 1 0.75000000 0.12660620 0.87339415 1 Nb Nb5 1 0.25000000 0.87339380 0.12660585 1 Mo Mo6 1 0.75000000 0.62314894 0.37685095 1 Mo Mo7 1 0.25000000 0.37685106 0.62314905 1 " Mn2NbTa,agm001215174,0.155063116154878,320.54039640306,293.3752980227227,8.145625499500042e-10,"# generated using pymatgen data_TaMn2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28174530 _cell_length_b 4.28174530 _cell_length_c 3.02459491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMn2Nb _chemical_formula_sum 'Ta1 Mn2 Nb1' _cell_volume 55.45093549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 Nb Nb3 1 0.50000000 0.50000000 0.49999972 1 " VMo3,agm002245507,0.2722161994021697,312.6662961801732,291.072237841582,0.0488856443903189,"# generated using pymatgen data_VMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36611875 _cell_length_b 4.36611875 _cell_length_c 4.36611875 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo3 _chemical_formula_sum 'V1 Mo3' _cell_volume 58.85341017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 -0.25000000 0.75000000 -0.25000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2MoTc3,agm003435942,0.363193318184812,291.95597739029114,268.25130362828446,0.6259878384759976,"# generated using pymatgen data_Ti2Tc3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07391473 _cell_length_b 3.07391473 _cell_length_c 9.24435898 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Tc3Mo _chemical_formula_sum 'Ti2 Tc3 Mo1' _cell_volume 87.34950221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83680521 1 Ti Ti1 1 0.50000000 0.50000000 0.16319483 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.66533458 1 Tc Tc4 1 0.00000000 0.00000000 0.33466546 1 Mo Mo5 1 0.50000000 0.50000000 0.50000000 1 " Ti6SnTl,agm003771425,0.5628080637478458,238.4568488344365,196.86462207057463,3.776408846262271,"# generated using pymatgen data_Ti6TlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84316362 _cell_length_b 5.84316158 _cell_length_c 4.73336571 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6TlSn _chemical_formula_sum 'Ti6 Tl1 Sn1' _cell_volume 139.95763176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99690133 0.49845085 0.00000000 1 Ti Ti1 1 0.50154944 0.00309887 0.00000000 1 Ti Ti2 1 0.50154953 0.49845085 0.00000000 1 Ti Ti3 1 0.34098833 0.17049427 0.50000012 1 Ti Ti4 1 0.82950602 0.65901204 0.50000012 1 Ti Ti5 1 0.82950593 0.17049427 0.50000012 1 Tl Tl6 1 0.00000000 0.00000000 0.00000000 1 Sn Sn7 1 0.33333351 0.66666701 0.50000012 1 " LiGePt2,agm002342341,0.4254483276891309,156.80190324478258,90.02609167612854,0.5381158249973712,"# generated using pymatgen data_LiGePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49534322 _cell_length_b 4.49534322 _cell_length_c 4.49534322 _cell_angle_alpha 76.33840374 _cell_angle_beta 51.82295895 _cell_angle_gamma 51.82295895 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGePt2 _chemical_formula_sum 'Li1 Ge1 Pt2' _cell_volume 54.55100340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 0.49999978 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.50000000 0.74999989 0.24999989 1 Pt Pt3 1 0.50000000 0.24999989 -0.25000011 1 " NbS2,subst36152,1.938420582351246,198.21035030567168,136.48164112466685,23.295912212060266,"# generated using pymatgen data_NbS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30692781 _cell_length_b 3.30691793 _cell_length_c 13.75353257 _cell_angle_alpha 92.55369523 _cell_angle_beta 92.55384154 _cell_angle_gamma 119.92230423 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbS2 _chemical_formula_sum 'Nb1 S2' _cell_volume 129.83903291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07024865 0.92975228 -0.00000005 1 S S1 1 0.69689991 0.22334657 0.88612486 1 S S2 1 0.77665244 0.30310015 0.11387519 1 " Nb2Rh3Ta,agm003439009,0.781336902598553,181.7183564442468,128.2828021832977,6.010314962459991,"# generated using pymatgen data_TaNb2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84144454 _cell_length_b 2.84144454 _cell_length_c 11.41304274 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Rh3 _chemical_formula_sum 'Ta1 Nb2 Rh3' _cell_volume 92.14670503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000005 1 Nb Nb1 1 0.50000000 0.50000000 0.83314200 1 Nb Nb2 1 0.50000000 0.50000000 0.16685810 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.66490646 1 Rh Rh5 1 0.00000000 0.00000000 0.33509364 1 " Ti3MoRu2,agm003435714,0.4204908671093267,280.06808000912105,251.76840215299077,1.4113055669948538,"# generated using pymatgen data_Ti3MoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06085252 _cell_length_b 3.06085252 _cell_length_c 9.30257665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3MoRu2 _chemical_formula_sum 'Ti3 Mo1 Ru2' _cell_volume 87.15414900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67144200 1 Ti Ti2 1 0.00000000 0.00000000 0.32855810 1 Mo Mo3 1 0.50000000 0.50000000 0.50000003 1 Ru Ru4 1 0.50000000 0.50000000 0.83726276 1 Ru Ru5 1 0.50000000 0.50000000 0.16273734 1 " LiSc2Ru,agm002694433,0.3280531398546656,280.5565885453034,210.44944665273096,0.2298450176155416,"# generated using pymatgen data_LiSc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56484829 _cell_length_b 4.56484829 _cell_length_c 4.56484829 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Ru _chemical_formula_sum 'Li1 Sc2 Ru1' _cell_volume 67.26111286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " HAsNb,agm001277201,0.3765710255478743,571.9765503368764,313.0504861894856,0.9291046356359588,"# generated using pymatgen data_NbAsH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46408873 _cell_length_b 3.46408752 _cell_length_c 3.49123333 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAsH _chemical_formula_sum 'Nb1 As1 H1' _cell_volume 36.28167417 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 As As1 1 0.33333351 0.66666701 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 " BeNbRh,agm002038473,0.9063804504662988,223.508269203886,172.87834361560598,10.86833683277742,"# generated using pymatgen data_BeNbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18666804 _cell_length_b 4.18666657 _cell_length_c 5.19956957 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbRh _chemical_formula_sum 'Be2 Nb2 Rh2' _cell_volume 78.92868654 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.75000020 1 Be Be1 1 0.66666672 0.33333345 0.25000004 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.00000000 0.00000000 0.50000016 1 Rh Rh4 1 0.33333351 0.66666701 0.25000004 1 Rh Rh5 1 0.66666672 0.33333345 0.75000020 1 " Be3Ni2Cu,agm003437121,0.2659782335068202,473.6267315185991,367.1781518118232,0.0461717580087138,"# generated using pymatgen data_Be3CuNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60317668 _cell_length_b 2.60317668 _cell_length_c 7.92399171 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3CuNi2 _chemical_formula_sum 'Be3 Cu1 Ni2' _cell_volume 53.69715821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.00000000 0.00000000 0.67722819 1 Be Be2 1 0.00000000 0.00000000 0.32277168 1 Cu Cu3 1 0.50000000 0.50000000 0.49999993 1 Ni Ni4 1 0.50000000 0.50000000 0.83584733 1 Ni Ni5 1 0.50000000 0.50000000 0.16415254 1 " MoRh2W,agm003192802,0.3531476733433107,239.5547034176231,224.93322701073623,0.4316427707628766,"# generated using pymatgen data_MoRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72038573 _cell_length_b 2.72038573 _cell_length_c 7.76996571 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRh2W _chemical_formula_sum 'Mo1 Rh2 W1' _cell_volume 57.50161956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 1 Rh Rh1 1 0.00000000 0.00000000 0.75114467 1 Rh Rh2 1 0.00000000 0.00000000 0.24885523 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " ScNiCuSn,agm001332375,0.3614514920870986,166.64896572606992,126.30190168347808,0.285691014166201,"# generated using pymatgen data_ScCuNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42163505 _cell_length_b 4.42163505 _cell_length_c 4.42163505 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuNiSn _chemical_formula_sum 'Sc1 Cu1 Ni1 Sn1' _cell_volume 61.12708485 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 -0.50000000 1.50000000 -0.50000000 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 -0.75000000 2.25000000 -0.75000000 1 " AlNi2Au,agm002367263,0.1077834514032908,230.1271039907812,185.974287847306,0.0,"# generated using pymatgen data_AlNi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75065935 _cell_length_b 3.75065935 _cell_length_c 3.58503399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlNi2Au _chemical_formula_sum 'Al1 Ni2 Au1' _cell_volume 50.43227056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Ni Ni1 1 0.50000000 0.00000000 0.49999979 1 Ni Ni2 1 0.00000000 0.50000000 0.49999979 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " Al5ScRh,agm002196494,0.2386758703594984,334.84639824844686,288.7915947868834,0.007381161766726,"# generated using pymatgen data_ScAl5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18247642 _cell_length_b 4.18247642 _cell_length_c 6.68628247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl5Rh _chemical_formula_sum 'Sc1 Al5 Rh1' _cell_volume 116.96386830 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.29636385 1 Al Al2 1 0.00000000 0.50000000 0.70363584 1 Al Al3 1 0.50000000 0.00000000 0.29636385 1 Al Al4 1 0.50000000 0.00000000 0.70363584 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Rh Rh6 1 0.00000000 0.00000000 0.49999987 1 " PtTc3,subst43803,0.7389879366114956,239.6253106585345,225.9623592702283,9.24883496046091,"# generated using pymatgen data_Tc3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73190649 _cell_length_b 2.73190649 _cell_length_c 8.79391984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3Pt _chemical_formula_sum 'Tc3 Pt1' _cell_volume 56.83878599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333300 0.66666700 0.00000000 1 Tc Tc1 1 0.66666700 0.33333300 0.75541182 1 Tc Tc2 1 0.66666700 0.33333300 0.24458818 1 Pt Pt3 1 0.33333300 0.66666700 0.50000000 1 " MgPd2Sb,agm002698969,0.5683340613012954,126.98645914495484,94.54375615200216,1.8768448802597413,"# generated using pymatgen data_MgSbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56464137 _cell_length_b 4.56464137 _cell_length_c 4.56464137 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSbPd2 _chemical_formula_sum 'Mg1 Sb1 Pd2' _cell_volume 67.25196646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 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 " Ti2Ag,agm003160745,0.3400947058318216,271.3200443373938,218.3819791417334,0.317496244708196,"# generated using pymatgen data_Ti2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27536444 _cell_length_b 6.27536444 _cell_length_c 6.27536444 _cell_angle_alpha 38.12828603 _cell_angle_beta 26.70717012 _cell_angle_gamma 26.70717012 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Ag _chemical_formula_sum 'Ti2 Ag1' _cell_volume 49.83700598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67140818 0.67140818 1 Ti Ti1 1 0.00000000 0.32859167 0.32859167 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 " LiGaZrRh,agm001361195,0.7224330582144561,227.88141833276217,176.79471251295672,6.908032294112285,"# generated using pymatgen data_LiZrGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40305939 _cell_length_b 4.40305939 _cell_length_c 4.40305939 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrGaRh _chemical_formula_sum 'Li1 Zr1 Ga1 Rh1' _cell_volume 60.35991697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 -0.25000000 0.75000000 -0.25000000 1 Ga Ga2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " NbW,agm001417213,0.2821025297229811,258.574608696421,231.2385648642288,0.0589949891993129,"# generated using pymatgen data_NbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19722360 _cell_length_b 3.19722360 _cell_length_c 6.44939150 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbW _chemical_formula_sum 'Nb2 W2' _cell_volume 65.92721982 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62904746 1 Nb Nb1 1 0.50000000 0.00000000 0.37095239 1 W W2 1 0.00000000 0.50000000 0.11958075 1 W W3 1 0.50000000 0.00000000 0.88041910 1 " ZnNbPt2,agm001118900,0.2623263251901649,224.4045108586415,200.1406336001744,0.0209931554777664,"# generated using pymatgen data_NbZnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81960910 _cell_length_b 2.81960910 _cell_length_c 7.50956924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnPt2 _chemical_formula_sum 'Nb1 Zn1 Pt2' _cell_volume 59.70254331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.76143049 1 Pt Pt3 1 0.00000000 0.00000000 0.23856932 1 " Sc3CuOs2,agm002313743,0.2418762796514822,252.33636656282692,203.0229361771192,0.0064672760994597,"# generated using pymatgen data_Sc3CuOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20895917 _cell_length_b 3.20895917 _cell_length_c 9.47685545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3CuOs2 _chemical_formula_sum 'Sc3 Cu1 Os2' _cell_volume 97.58715077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67431293 1 Sc Sc2 1 0.00000000 0.00000000 0.32568710 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 Os Os4 1 0.50000000 0.50000000 0.82856308 1 Os Os5 1 0.50000000 0.50000000 0.17143695 1 " MoTc2Pt,agm003183278,0.6202061394821252,228.4169909334031,212.09552652696345,5.500828120333433,"# generated using pymatgen data_Tc2MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72456829 _cell_length_b 4.72456829 _cell_length_c 4.72456829 _cell_angle_alpha 70.97990239 _cell_angle_beta 48.47476137 _cell_angle_gamma 48.47476137 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoPt _chemical_formula_sum 'Tc2 Mo1 Pt1' _cell_volume 57.88302327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999980 0.74999980 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.50000000 0.74999980 0.24999980 1 Pt Pt3 1 0.00000000 0.49999985 0.49999985 1 " Al2NiRu,agm003163711,0.1974886550135456,315.1987917359001,258.5474752820987,9.789916164470628e-05,"# generated using pymatgen data_Al2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97290115 _cell_length_b 2.97290115 _cell_length_c 5.67222405 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2NiRu _chemical_formula_sum 'Al2 Ni1 Ru1' _cell_volume 50.13191740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75029398 1 Al Al1 1 0.00000000 0.00000000 0.24970587 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999995 1 " AlGePt,agm001234846,0.4609613972205771,234.1263796100096,163.58927540797893,1.440620426153763,"# generated using pymatgen data_AlGePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18381292 _cell_length_b 4.18381292 _cell_length_c 4.18381292 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGePt _chemical_formula_sum 'Al1 Ge1 Pt1' _cell_volume 51.78473687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 -0.50000000 1.50000000 -0.50000000 1 Pt Pt2 1 -0.75000000 2.25000000 -0.75000000 1 " Nb4Rh2Tc6,subst482634,0.6453874987601028,221.35672102503537,192.0258218865248,5.590540570416917,"# generated using pymatgen data_Nb2Tc3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00836750 _cell_length_b 5.00836749 _cell_length_c 8.53909912 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tc3Rh _chemical_formula_sum 'Nb4 Tc6 Rh2' _cell_volume 185.49621962 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43106797 1 Nb Nb1 1 0.66666700 0.33333300 0.56893203 1 Nb Nb2 1 0.66666700 0.33333300 0.93106797 1 Nb Nb3 1 0.33333300 0.66666700 0.06893203 1 Tc Tc4 1 0.17201156 0.82798844 0.75000000 1 Tc Tc5 1 0.17201156 0.34402312 0.75000000 1 Tc Tc6 1 0.65597588 0.82798744 0.75000000 1 Tc Tc7 1 0.82798844 0.17201156 0.25000000 1 Tc Tc8 1 0.82798844 0.65597688 0.25000000 1 Tc Tc9 1 0.34402312 0.17201256 0.25000000 1 Rh Rh10 1 1.00000000 1.00000000 0.50000000 1 Rh Rh11 1 0.00000000 0.00000000 0.00000000 1 " NaP2TcIr,agm005022357,0.4214313795784769,321.89083840836554,224.18422384522663,1.2745842657010165,"# generated using pymatgen data_NaTcP2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53308540 _cell_length_b 5.53308540 _cell_length_c 5.53308540 _cell_angle_alpha 62.47484013 _cell_angle_beta 43.02390974 _cell_angle_gamma 43.02390974 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTcP2Ir _chemical_formula_sum 'Na1 Tc1 P2 Ir1' _cell_volume 77.90262970 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 0.50000000 0.74999983 0.24999983 1 P P2 1 0.00000000 0.62813133 0.62813133 1 P P3 1 0.00000000 0.37186841 0.37186841 1 Ir Ir4 1 0.50000000 0.24999983 0.74999983 1 " RuRe3,agm003185975,0.5802506280125138,221.1460003695508,205.0567619556613,4.336313884312337,"# generated using pymatgen data_Re3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16745143 _cell_length_b 5.16745143 _cell_length_c 5.16745143 _cell_angle_alpha 54.89671211 _cell_angle_beta 64.18225637 _cell_angle_gamma 30.63198844 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Ru _chemical_formula_sum 'Re3 Ru1' _cell_volume 56.93352106 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25108054 0.99969193 0.25138861 1 Re Re1 1 0.74891918 0.99969193 0.74922725 1 Re Re2 1 0.49999988 0.67002931 0.82997057 1 Ru Ru3 1 -0.00000006 0.66398671 0.33601323 1 " BeTcOs,agm003161560,0.3159245742056866,356.48051422790985,274.75382327538506,0.2174928433184325,"# generated using pymatgen data_BeTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96213565 _cell_length_b 4.96213565 _cell_length_c 4.96213565 _cell_angle_alpha 46.98470571 _cell_angle_beta 32.74388125 _cell_angle_gamma 32.74388125 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTcOs _chemical_formula_sum 'Be1 Tc1 Os1' _cell_volume 35.61160735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99558386 0.99558386 1 Tc Tc1 1 0.00000000 0.65946299 0.65946299 1 Os Os2 1 0.00000000 0.34495291 0.34495291 1 " CYRu3,agm002140679,0.2751800946549295,301.864878070283,245.44543200564345,0.0469994454123365,"# generated using pymatgen data_YRu3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11010985 _cell_length_b 4.11010985 _cell_length_c 4.11010985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YRu3C _chemical_formula_sum 'Y1 Ru3 C1' _cell_volume 69.43209805 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 C C4 1 0.50000000 0.50000000 0.50000000 1 " ZnZrPd,agm001268918,0.5351166321549226,181.46194085687503,158.1573526452922,2.54213929917952,"# generated using pymatgen data_ZrZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44419318 _cell_length_b 4.44419163 _cell_length_c 2.86482470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnPd _chemical_formula_sum 'Zr1 Zn1 Pd1' _cell_volume 49.00206013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000016 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.33333351 0.66666701 0.00000000 1 " TiTc2Hf,agm001116894,0.444910521771805,250.15130622462615,223.12338927323705,1.661054042437769,"# generated using pymatgen data_HfTiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15059145 _cell_length_b 3.15059145 _cell_length_c 6.30805434 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiTc2 _chemical_formula_sum 'Hf1 Ti1 Tc2' _cell_volume 62.61517606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.00000000 0.00000000 0.76123248 1 Tc Tc3 1 0.00000000 0.00000000 0.23876757 1 " W3Re,agm003165662,0.6848766054679303,202.4810110147962,190.4015511873925,6.4758136162156905,"# generated using pymatgen data_ReW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43788274 _cell_length_b 4.43788274 _cell_length_c 3.13310084 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReW3 _chemical_formula_sum 'Re1 W3' _cell_volume 61.70580458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 0.50000000 0.49999986 1 W W2 1 0.50000000 0.00000000 0.49999986 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " GaNb6Mo,agm003766930,0.5235979871293632,237.76140631056708,216.7139860233717,3.212880636518218,"# generated using pymatgen data_Nb6GaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14072533 _cell_length_b 5.14072533 _cell_length_c 5.14072533 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6GaMo _chemical_formula_sum 'Nb6 Ga1 Mo1' _cell_volume 135.85424080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24550560 0.50000000 0.00000000 1 Nb Nb1 1 0.50000000 0.00000000 0.75449440 1 Nb Nb2 1 0.00000000 0.75449440 0.50000000 1 Nb Nb3 1 0.50000000 0.00000000 0.24550560 1 Nb Nb4 1 0.75449440 0.50000000 0.00000000 1 Nb Nb5 1 0.00000000 0.24550560 0.50000000 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Mo Mo7 1 0.00000000 0.00000000 0.00000000 1 " Nb2MoTc,agm002225655,0.2846011887590614,283.7180715280786,268.8028664090136,0.075628795574787,"# generated using pymatgen data_Nb2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48811160 _cell_length_b 4.48811160 _cell_length_c 4.48811160 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcMo _chemical_formula_sum 'Nb2 Tc1 Mo1' _cell_volume 63.92576644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " NbTc2Sn,agm002166962,0.2503844022178447,238.5863553156489,215.89115842746537,0.0117620513955847,"# generated using pymatgen data_NbTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50206532 _cell_length_b 4.50206532 _cell_length_c 4.50206532 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Sn _chemical_formula_sum 'Nb1 Tc2 Sn1' _cell_volume 64.52386569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Sn Sn3 1 -0.50000000 1.50000000 -0.50000000 1 " TiGeHf,agm002191120,0.3719293274060313,274.09137173841657,225.8511558683377,0.6178774436031369,"# generated using pymatgen data_HfTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76133286 _cell_length_b 3.76133286 _cell_length_c 7.31429916 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiGe _chemical_formula_sum 'Hf2 Ti2 Ge2' _cell_volume 103.47996071 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35881818 1 Hf Hf1 1 0.50000000 0.00000000 0.64118193 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Ge Ge4 1 0.00000000 0.50000000 0.73851670 1 Ge Ge5 1 0.50000000 0.00000000 0.26148335 1 " Ti3Tc2Ru,agm003435724,0.4150575345838379,291.17259523053184,265.09823553335525,1.386462491076705,"# generated using pymatgen data_Ti3Tc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05711177 _cell_length_b 3.05711177 _cell_length_c 9.22100420 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Tc2Ru _chemical_formula_sum 'Ti3 Tc2 Ru1' _cell_volume 86.17888148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66656418 1 Ti Ti2 1 0.00000000 0.00000000 0.33343579 1 Tc Tc3 1 0.50000000 0.50000000 0.83244346 1 Tc Tc4 1 0.50000000 0.50000000 0.16755650 1 Ru Ru5 1 0.50000000 0.50000000 0.50000000 1 " CaSrAg2,agm002141835,0.3341183505047725,121.57166454030823,94.4656030296344,0.1196153538861599,"# generated using pymatgen data_SrCaAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29885854 _cell_length_b 5.29885854 _cell_length_c 5.29885854 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaAg2 _chemical_formula_sum 'Sr1 Ca1 Ag2' _cell_volume 105.20393348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.50000000 0.50000000 0.50000000 1 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " VMoW,agm003161151,0.2071047444539103,316.84926873612113,287.14483193341607,0.0003957609934134,"# generated using pymatgen data_VMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10450218 _cell_length_b 5.10450218 _cell_length_c 5.10450218 _cell_angle_alpha 50.50908105 _cell_angle_beta 35.11711124 _cell_angle_gamma 35.11711124 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoW _chemical_formula_sum 'V1 Mo1 W1' _cell_volume 43.79100993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.71789405 0.71789405 1 Mo Mo1 1 0.00000000 0.38148789 0.38148789 1 W W2 1 0.00000000 0.05164673 0.05164673 1 " Ti5Rh,agm003299292,1.1785318601518024,197.37658849280004,158.62547644494256,15.10826591581824,"# generated using pymatgen data_Ti5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01291542 _cell_length_b 3.01291542 _cell_length_c 10.46743760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Rh _chemical_formula_sum 'Ti5 Rh1' _cell_volume 95.01983227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65034585 1 Ti Ti1 1 0.50000000 0.50000000 0.81970978 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.18029019 1 Ti Ti4 1 0.00000000 0.00000000 0.34965409 1 Rh Rh5 1 0.50000000 0.50000000 0.49999997 1 " AlZr2Hg,agm003163653,0.4506325475260108,194.16641890644405,149.96055969756353,1.1883693529562027,"# generated using pymatgen data_Zr2AlHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29361105 _cell_length_b 4.29361105 _cell_length_c 4.25648419 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlHg _chemical_formula_sum 'Zr2 Al1 Hg1' _cell_volume 78.46869385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg3 1 0.00000000 0.00000000 0.49999990 1 " MoW,agm003186121,0.3690742252771652,265.481765963422,248.09151033023588,0.644486889710748,"# generated using pymatgen data_MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14535630 _cell_length_b 3.14535630 _cell_length_c 6.28241200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoW _chemical_formula_sum 'Mo2 W2' _cell_volume 62.15357468 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87564096 1 Mo Mo1 1 0.00000000 0.50000000 0.12435894 1 W W2 1 0.50000000 0.00000000 0.37383082 1 W W3 1 0.00000000 0.50000000 0.62616908 1 " Cu,agm002060554,0.1413794979022346,245.3466838109892,221.5776891686938,2.8896964383633925e-14,"# generated using pymatgen data_Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56682009 _cell_length_b 2.56681919 _cell_length_c 4.00627482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu _chemical_formula_sum Cu2 _cell_volume 22.85925256 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.74999997 1 Cu Cu1 1 0.66666672 0.33333345 0.24999997 1 " TiVMo2,agm001116553,0.7719096920457194,255.451693277972,208.9734384094062,9.49583225839987,"# generated using pymatgen data_TiVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06449273 _cell_length_b 3.06449273 _cell_length_c 6.23869430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVMo2 _chemical_formula_sum 'Ti1 V1 Mo2' _cell_volume 58.58829998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.75993516 1 Mo Mo3 1 0.00000000 0.00000000 0.24006484 1 " Y2La,agm003158242,0.8390780938895251,118.25685294248872,106.32854994137372,5.730551312981539,"# generated using pymatgen data_LaY2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93788670 _cell_length_b 7.93788670 _cell_length_c 7.93788670 _cell_angle_alpha 37.22064082 _cell_angle_beta 26.08326573 _cell_angle_gamma 26.08326573 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2 _chemical_formula_sum 'La1 Y2' _cell_volume 96.55080502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.66817445 0.66817445 1 Y Y2 1 0.00000000 0.33182562 0.33182562 1 " TiTc2Ta,agm002746613,0.2964512752426722,289.5243583720496,267.8908505118825,0.115983924972962,"# generated using pymatgen data_TaTiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40201392 _cell_length_b 4.40201392 _cell_length_c 4.40201392 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiTc2 _chemical_formula_sum 'Ta1 Ti1 Tc2' _cell_volume 60.31693120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " AlCu6Ga,agm003765837,0.2250584562973549,254.07940440106785,221.50591742234116,0.0019444320326215,"# generated using pymatgen data_AlGaCu6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21000150 _cell_length_b 5.20999968 _cell_length_c 4.05833067 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaCu6 _chemical_formula_sum 'Al1 Ga1 Cu6' _cell_volume 95.40113839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.99799237 0.49899633 0.00000000 1 Cu Cu3 1 0.50100390 0.00200779 0.00000000 1 Cu Cu4 1 0.50100397 0.49899633 0.00000000 1 Cu Cu5 1 0.33642152 0.16821085 0.50000013 1 Cu Cu6 1 0.83178944 0.66357888 0.50000013 1 Cu Cu7 1 0.83178932 0.16821085 0.50000013 1 " SiRh,agm003262751,0.1375847462404478,318.01408801183504,260.84455057858565,4.510286874440406e-16,"# generated using pymatgen data_SiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67386032 _cell_length_b 4.67386032 _cell_length_c 4.67386032 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiRh _chemical_formula_sum 'Si4 Rh4' _cell_volume 102.10034011 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84223960 0.84223960 0.84223960 1 Si Si1 1 0.65776040 0.15776040 0.34223960 1 Si Si2 1 0.15776040 0.34223960 0.65776040 1 Si Si3 1 0.34223960 0.65776040 0.15776040 1 Rh Rh4 1 0.15266670 0.15266670 0.15266670 1 Rh Rh5 1 0.34733330 0.84733330 0.65266670 1 Rh Rh6 1 0.84733330 0.65266670 0.34733330 1 Rh Rh7 1 0.65266670 0.34733330 0.84733330 1 " Li2AlCd,agm003188007,0.4330144814614815,273.0655383882223,192.1256863373297,1.255274714176133,"# generated using pymatgen data_Li2AlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19648038 _cell_length_b 5.19648038 _cell_length_c 5.19648038 _cell_angle_alpha 48.67136086 _cell_angle_beta 65.56547535 _cell_angle_gamma 41.12504225 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AlCd _chemical_formula_sum 'Li2 Al1 Cd1' _cell_volume 68.29964999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75020968 1.00000009 0.75020959 1 Li Li1 1 0.24978982 0.00000000 0.24978982 1 Al Al2 1 0.49999983 0.50000009 -0.00000025 1 Cd Cd3 1 -0.00000017 0.50000000 0.49999983 1 " AlGa2Hf,agm001196992,0.5139022173522612,210.60046271213545,166.88015787993365,2.3109991533806244,"# generated using pymatgen data_HfAlGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07178419 _cell_length_b 4.07178419 _cell_length_c 3.97732694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlGa2 _chemical_formula_sum 'Hf1 Al1 Ga2' _cell_volume 65.94179977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Al Al1 1 0.50000000 0.50000000 0.50000020 1 Ga Ga2 1 0.50000000 0.00000000 0.00000000 1 Ga Ga3 1 0.00000000 0.50000000 0.00000000 1 " HNi3Sn,agm002496998,0.2240885704280998,458.1655588273121,285.3663544422025,0.0023012140293001,"# generated using pymatgen data_Ni3SnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72239177 _cell_length_b 3.72239177 _cell_length_c 3.72239177 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3SnH _chemical_formula_sum 'Ni3 Sn1 H1' _cell_volume 51.57820649 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.00000000 1 Ni Ni1 1 0.50000000 0.00000000 0.50000000 1 Ni Ni2 1 0.00000000 0.50000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.50000000 0.50000000 0.50000000 1 " ScRh7,agm002239067,0.3785311033520687,245.3615077638952,237.2648014764329,0.725190059527383,"# generated using pymatgen data_ScRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40175187 _cell_length_b 5.40175187 _cell_length_c 5.40175187 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRh7 _chemical_formula_sum 'Sc1 Rh7' _cell_volume 111.45226401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.50000000 1.00000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.00000000 1.00000000 -0.50000000 1 Rh Rh4 1 -0.50000000 0.50000000 0.00000000 1 Rh Rh5 1 0.00000000 0.50000000 -0.50000000 1 Rh Rh6 1 -0.50000000 1.00000000 0.00000000 1 Rh Rh7 1 -0.50000000 1.50000000 -0.50000000 1 " H3CaRh,agm002494612,0.2552934879841591,1286.8587616473312,815.3201965314336,0.058953094855425,"# generated using pymatgen data_CaH3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61948532 _cell_length_b 3.61948532 _cell_length_c 3.61948532 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH3Rh _chemical_formula_sum 'Ca1 H3 Rh1' _cell_volume 47.41769716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1 " CuNbTa2,agm001130108,0.7332681749659106,176.30972489051803,137.96984499544865,5.584047075304235,"# generated using pymatgen data_Ta2NbCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30054122 _cell_length_b 3.30054122 _cell_length_c 5.91543791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbCu _chemical_formula_sum 'Ta2 Nb1 Cu1' _cell_volume 64.44025084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75636310 1 Ta Ta1 1 0.00000000 0.00000000 0.24363662 1 Nb Nb2 1 0.50000000 0.50000000 0.49999989 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " LiOY2Sn,agm001619182,0.3011023073492047,317.9073203430892,236.32133249253,0.1195918258046067,"# generated using pymatgen data_LiY2SnO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68272298 _cell_length_b 4.68272298 _cell_length_c 4.28739346 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2SnO _chemical_formula_sum 'Li1 Y2 Sn1 O1' _cell_volume 94.01351170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Sn Sn3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Ti3ZnGa2,agm003413938,0.4153704585689519,260.0151386104766,216.58127854306497,1.1385848997781527,"# generated using pymatgen data_Ti3ZnGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77162701 _cell_length_b 2.77162701 _cell_length_c 11.71409864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3ZnGa2 _chemical_formula_sum 'Ti3 Zn1 Ga2' _cell_volume 89.98672533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66577495 1 Ti Ti2 1 0.00000000 0.00000000 0.33422502 1 Zn Zn3 1 0.50000000 0.50000000 0.49999998 1 Ga Ga4 1 0.50000000 0.50000000 0.83217677 1 Ga Ga5 1 0.50000000 0.50000000 0.16782321 1 " AlSc3,agm003162296,0.3882967348839509,231.77488838676385,202.30658063589107,0.7243673471184785,"# generated using pymatgen data_Sc3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19101106 _cell_length_b 3.19101106 _cell_length_c 8.41327617 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Al _chemical_formula_sum 'Sc3 Al1' _cell_volume 85.66861885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77541117 1 Sc Sc1 1 0.00000000 0.00000000 0.49999996 1 Sc Sc2 1 0.50000000 0.50000000 0.22458875 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " Ir2Mo6,subst30736,1.7891226225347874,152.20313954983132,111.38258174255569,17.438705292275166,"# generated using pymatgen data_Mo3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94274720 _cell_length_b 4.94274720 _cell_length_c 4.94274720 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Ir _chemical_formula_sum 'Mo6 Ir2' _cell_volume 120.75502041 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 Mo Mo3 1 0.75000000 0.00000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.25000000 1 Mo Mo5 1 0.00000000 0.50000000 0.75000000 1 Ir Ir6 1 0.50000000 0.50000000 0.50000000 1 Ir Ir7 1 0.00000000 0.00000000 0.00000000 1 " Mo2RhIr,agm003187147,0.3864458703788455,255.4982263158496,240.2619701381656,0.834980672399972,"# generated using pymatgen data_Mo2IrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72334806 _cell_length_b 3.87622844 _cell_length_c 5.46150569 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2IrRh _chemical_formula_sum 'Mo2 Ir1 Rh1' _cell_volume 57.65339736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74885287 1 Mo Mo1 1 0.00000000 0.00000000 0.25114728 1 Ir Ir2 1 0.50000000 0.49999986 0.50000005 1 Rh Rh3 1 0.50000000 0.49999986 0.00000000 1 " BeTiPd,agm001259692,0.6675073497337836,270.54231782128653,218.75180786222168,6.992439278009723,"# generated using pymatgen data_TiBePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10942457 _cell_length_b 4.10942313 _cell_length_c 2.68453913 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBePd _chemical_formula_sum 'Ti1 Be1 Pd1' _cell_volume 39.26107565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Be Be1 1 0.33333351 0.66666701 0.00000000 1 Pd Pd2 1 0.66666672 0.33333345 0.00000000 1 " Ru3Os,agm002181065,0.4224623528922284,287.67940383326777,272.45164704584977,1.5638760695518594,"# generated using pymatgen data_OsRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39460497 _cell_length_b 5.39460309 _cell_length_c 4.27414552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsRu3 _chemical_formula_sum 'Os2 Ru6' _cell_volume 107.72066617 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333351 0.66666701 0.25000013 1 Os Os1 1 0.66666672 0.33333345 0.75000038 1 Ru Ru2 1 0.66529810 0.83264940 0.75000038 1 Ru Ru3 1 0.16735112 0.33470223 0.75000038 1 Ru Ru4 1 0.16735130 0.83264940 0.75000038 1 Ru Ru5 1 0.33470219 0.16735117 0.25000013 1 Ru Ru6 1 0.83264912 0.66529823 0.25000013 1 Ru Ru7 1 0.83264899 0.16735117 0.25000013 1 " TiNb2Ta,agm001228986,1.8832157431366323,163.87024625730055,131.5637149685404,21.38065024843768,"# generated using pymatgen data_TaTiNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60604679 _cell_length_b 4.60604679 _cell_length_c 3.25223752 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNb2 _chemical_formula_sum 'Ta1 Ti1 Nb2' _cell_volume 68.99838846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 Ti Ti1 1 0.00000000 0.00000000 0.49999986 1 Nb Nb2 1 0.00000000 0.50000000 0.00000000 1 Nb Nb3 1 0.50000000 0.00000000 0.00000000 1 " HTc2RuIr,agm001624896,0.7091312742141609,346.54779396881327,250.71798879103795,9.377823360626088,"# generated using pymatgen data_Tc2HIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85907401 _cell_length_b 3.85907401 _cell_length_c 3.84352966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2HIrRu _chemical_formula_sum 'Tc2 H1 Ir1 Ru1' _cell_volume 57.23958159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " AlRu2Sn,agm001197542,0.2058278227558492,252.14067423197704,220.20872305905465,0.0002593928057283,"# generated using pymatgen data_AlSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35873477 _cell_length_b 4.35873477 _cell_length_c 3.10293533 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSnRu2 _chemical_formula_sum 'Al1 Sn1 Ru2' _cell_volume 58.95133036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.49999972 1 Sn Sn1 1 0.00000000 0.00000000 0.49999972 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Nb3Tc2Os,agm003439321,0.5830491917536175,233.86313111365493,209.46099246534027,4.502579883992533,"# generated using pymatgen data_Nb3Tc2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15170378 _cell_length_b 3.15170378 _cell_length_c 9.47242365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Tc2Os _chemical_formula_sum 'Nb3 Tc2 Os1' _cell_volume 94.09182644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.67048990 1 Nb Nb2 1 0.00000000 0.00000000 0.32951003 1 Tc Tc3 1 0.50000000 0.50000000 0.83302234 1 Tc Tc4 1 0.50000000 0.50000000 0.16697760 1 Os Os5 1 0.50000000 0.50000000 0.49999997 1 " GaRh3,agm002213660,0.3346315711508433,236.6285626479936,215.25255080206773,0.2755789727230108,"# generated using pymatgen data_GaRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58734364 _cell_length_b 4.58734364 _cell_length_c 4.58734364 _cell_angle_alpha 72.33520684 _cell_angle_beta 49.32830393 _cell_angle_gamma 49.32830393 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaRh3 _chemical_formula_sum 'Ga1 Rh3' _cell_volume 54.28369466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000021 0.50000021 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.25000010 -0.24999990 1 Rh Rh3 1 -0.50000000 0.75000010 0.25000010 1 " TcOs3,agm003165202,0.4430018378081897,263.290996110211,249.5789345536868,1.81807577409571,"# generated using pymatgen data_TcOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72591351 _cell_length_b 2.72591256 _cell_length_c 8.63524150 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcOs3 _chemical_formula_sum 'Tc1 Os3' _cell_volume 55.56854963 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 0.74997790 1 Os Os2 1 0.00000000 0.00000000 0.25002200 1 Os Os3 1 0.33333351 0.66666701 0.00000000 1 " Al2NiPd,agm001135198,0.2903657875800299,265.1953602977039,203.65031873472037,0.0712357571118308,"# generated using pymatgen data_Al2NiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92166357 _cell_length_b 2.92166357 _cell_length_c 6.04454795 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2NiPd _chemical_formula_sum 'Al2 Ni1 Pd1' _cell_volume 51.59697462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76875848 1 Al Al1 1 0.00000000 0.00000000 0.23124142 1 Ni Ni2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999995 1 " Ni5W,agm003198357,0.24370731771012,267.7081662306253,240.103353422076,0.0086304862589718,"# generated using pymatgen data_Ni5W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36042655 _cell_length_b 4.36042502 _cell_length_c 4.05435513 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni5W _chemical_formula_sum 'Ni5 W1' _cell_volume 66.75905274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65665740 0.00000000 0.00000000 1 Ni Ni1 1 0.34334267 0.34334274 0.00000000 1 Ni Ni2 1 0.00000016 0.65665772 0.00000000 1 Ni Ni3 1 0.66666672 0.33333345 0.49999989 1 Ni Ni4 1 0.33333351 0.66666701 0.49999989 1 W W5 1 0.00000000 0.00000000 0.49999989 1 " MnTa2,agm001907166,0.1846600795016703,268.545025118179,234.64069148527253,9.652345770550469e-06,"# generated using pymatgen data_Ta2Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28774746 _cell_length_b 5.28774746 _cell_length_c 5.28774746 _cell_angle_alpha 48.51985039 _cell_angle_beta 33.77982871 _cell_angle_gamma 33.77982871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Mn _chemical_formula_sum 'Ta2 Mn1' _cell_volume 45.51063959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15532271 0.15532271 1 Ta Ta1 1 0.00000000 0.84467706 0.84467706 1 Mn Mn2 1 0.00000000 0.49999987 0.49999987 1 " TcOs5,agm003204060,0.5042436313736233,245.5688981610924,230.22088663489143,2.952245472622118,"# generated using pymatgen data_TcOs5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73003460 _cell_length_b 4.73003295 _cell_length_c 4.30154077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcOs5 _chemical_formula_sum 'Tc1 Os5' _cell_volume 83.34568261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000022 1 Os Os1 1 0.66656250 0.00000000 0.00000000 1 Os Os2 1 0.33343766 0.33343772 0.00000000 1 Os Os3 1 0.00000017 0.66656274 0.00000000 1 Os Os4 1 0.66666672 0.33333345 0.50000022 1 Os Os5 1 0.33333351 0.66666701 0.50000022 1 " Ru2InHf,agm001221627,0.2238049566577014,202.1517253958908,178.83473142314745,0.0014050621202843,"# generated using pymatgen data_HfInRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45321565 _cell_length_b 4.45321565 _cell_length_c 3.27233865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInRu2 _chemical_formula_sum 'Hf1 In1 Ru2' _cell_volume 64.89417198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999986 1 In In1 1 0.50000000 0.50000000 0.49999986 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Be4ZnPd,agm001171398,0.222288574238764,555.8489722491511,401.05280580857584,0.0027482536595368,"# generated using pymatgen data_Be4ZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33127092 _cell_length_b 4.33127092 _cell_length_c 4.33127092 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4ZnPd _chemical_formula_sum 'Be4 Zn1 Pd1' _cell_volume 57.45542623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87626540 1.62542180 -0.37457820 1 Be Be1 1 -0.37457820 1.12373460 -0.37457820 1 Be Be2 1 -0.37457820 1.62542180 -0.87626540 1 Be Be3 1 -0.37457820 1.62542180 -0.37457820 1 Zn Zn4 1 -0.75000000 2.25000000 -0.75000000 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 " MoTc2Rh,agm003183330,0.6764887796301563,231.9500029051705,219.27428393758825,7.222765725540355,"# generated using pymatgen data_Tc2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83122711 _cell_length_b 3.83122711 _cell_length_c 3.86003794 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoRh _chemical_formula_sum 'Tc2 Mo1 Rh1' _cell_volume 56.65879951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.00000000 1 Tc Tc1 1 0.50000000 0.00000000 0.00000000 1 Mo Mo2 1 0.50000000 0.50000000 0.49999990 1 Rh Rh3 1 0.00000000 0.00000000 0.49999990 1 " NbMoRe2,agm001216977,0.6953836930453706,228.1111205658097,208.52350371039543,7.379885627460546,"# generated using pymatgen data_NbRe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44426727 _cell_length_b 4.44426727 _cell_length_c 3.13113739 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRe2Mo _chemical_formula_sum 'Nb1 Re2 Mo1' _cell_volume 61.84469639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Re Re1 1 0.50000000 0.00000000 0.00000000 1 Re Re2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.49999972 1 " AlSiSr,agm003160621,0.7757812743972112,187.8009881949661,134.20687387291926,6.188762152056777,"# generated using pymatgen data_SrAlSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23753149 _cell_length_b 4.23753001 _cell_length_c 4.64855509 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAlSi _chemical_formula_sum 'Sr1 Al1 Si1' _cell_volume 72.28934489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33333351 0.66666701 0.50000009 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 0.66666672 0.33333345 0.00000000 1 " Ti3Co2W,agm003435874,0.4785283220443445,248.0401192835116,213.61281910591785,2.2130613608488807,"# generated using pymatgen data_Ti3Co2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02406359 _cell_length_b 3.02406359 _cell_length_c 8.96616408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Co2W _chemical_formula_sum 'Ti3 Co2 W1' _cell_volume 81.99521735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67735731 1 Ti Ti2 1 0.00000000 0.00000000 0.32264283 1 Co Co3 1 0.50000000 0.50000000 0.84606597 1 Co Co4 1 0.50000000 0.50000000 0.15393413 1 W W5 1 0.50000000 0.50000000 0.50000007 1 " AlZr,agm002135751,0.5130292839133228,237.4224473385028,196.32204313568047,2.699309011692249,"# generated using pymatgen data_ZrAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01622224 _cell_length_b 3.01622224 _cell_length_c 4.12394796 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl _chemical_formula_sum 'Zr1 Al1' _cell_volume 37.51801505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000015 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 " ZnZrRh2,agm002359848,0.1222264193770038,220.9960701800572,194.0654764265529,4.048087524317236e-33,"# generated using pymatgen data_ZrZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40148707 _cell_length_b 4.40148707 _cell_length_c 4.40148707 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnRh2 _chemical_formula_sum 'Zr1 Zn1 Rh2' _cell_volume 60.29527681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 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 " Cu2Nb3,agm002145855,0.4972964542013426,222.6479997659414,177.93964509925436,2.1651762837776087,"# generated using pymatgen data_Nb3Cu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53672715 _cell_length_b 7.53672715 _cell_length_c 7.53672715 _cell_angle_alpha 35.74412520 _cell_angle_beta 25.06646289 _cell_angle_gamma 25.06646289 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Cu2 _chemical_formula_sum 'Nb3 Cu2' _cell_volume 76.74876251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.39269171 0.39269171 1 Nb Nb2 1 0.00000000 0.60730845 0.60730845 1 Cu Cu3 1 0.00000000 0.20760415 0.20760415 1 Cu Cu4 1 0.00000000 0.79239601 0.79239601 1 " LiMoPd2,agm001141985,0.2846268819783674,253.627764006936,221.657366545832,0.0624608246207136,"# generated using pymatgen data_LiMoPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76786245 _cell_length_b 2.76786245 _cell_length_c 7.17334455 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoPd2 _chemical_formula_sum 'Li1 Mo1 Pd2' _cell_volume 54.95544109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Pd Pd2 1 0.00000000 0.00000000 0.76367267 1 Pd Pd3 1 0.00000000 0.00000000 0.23632740 1 " PCo2,agm002178280,0.1612925668382138,376.1410025119367,322.09551780944264,1.6012035893307653e-08,"# generated using pymatgen data_Co2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60347027 _cell_length_b 3.60347027 _cell_length_c 3.60347027 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2P _chemical_formula_sum 'Co2 P1' _cell_volume 33.08627179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Co Co1 1 -0.75000000 2.25000000 -0.75000000 1 P P2 1 0.00000000 0.00000000 0.00000000 1 " Ti2MoPt,agm001115045,0.442607837501504,261.8552944518779,209.0713944917596,1.5201815629780624,"# generated using pymatgen data_Ti2MoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14811173 _cell_length_b 3.14811173 _cell_length_c 6.14963478 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoPt _chemical_formula_sum 'Ti2 Mo1 Pt1' _cell_volume 60.94661616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75942206 1 Ti Ti1 1 0.00000000 0.00000000 0.24057809 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000005 1 " VCr2W,agm002748235,0.2116110661574827,363.0477222644558,324.6266662682863,0.0007557431026203,"# generated using pymatgen data_VCr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16053227 _cell_length_b 4.16053227 _cell_length_c 4.16053227 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr2W _chemical_formula_sum 'V1 Cr2 W1' _cell_volume 50.92507609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 0.75000000 1 Cr Cr2 1 0.25000000 0.25000000 0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " ScV2Ru3,agm003436230,0.7593542371633233,225.64074838165712,199.36548160329855,8.708659332290736,"# generated using pymatgen data_ScV2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01730282 _cell_length_b 3.01730282 _cell_length_c 9.23704414 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScV2Ru3 _chemical_formula_sum 'Sc1 V2 Ru3' _cell_volume 84.09512440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 0.50000000 0.50000000 0.83812592 1 V V2 1 0.50000000 0.50000000 0.16187408 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.68652555 1 Ru Ru5 1 0.00000000 0.00000000 0.31347448 1 " ZnRu2W,agm002752539,0.1421888353086997,247.24819631842067,224.9693659590643,6.547401207946662e-14,"# generated using pymatgen data_ZnRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28155710 _cell_length_b 4.28155710 _cell_length_c 4.28155710 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRu2W _chemical_formula_sum 'Zn1 Ru2 W1' _cell_volume 55.49964735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 -0.25000000 0.75000000 -0.25000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " NbRuRh2,agm002377251,0.3678136813473025,254.2304561183585,243.66291390409464,0.618621224261576,"# generated using pymatgen data_NbRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82908395 _cell_length_b 3.82908395 _cell_length_c 3.88444101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRuRh2 _chemical_formula_sum 'Nb1 Ru1 Rh2' _cell_volume 56.95322299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.49999980 1 Rh Rh3 1 0.50000000 0.00000000 0.49999980 1 " Mn4RuW,agm003195950,0.4047278513143147,319.319948504511,281.3401359102723,1.281760105255417,"# generated using pymatgen data_Mn4RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62728514 _cell_length_b 4.62728514 _cell_length_c 4.62728514 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4RuW _chemical_formula_sum 'Mn4 Ru1 W1' _cell_volume 70.05897660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37666480 1.62333540 -0.37666480 1 Mn Mn1 1 -0.37666480 1.62333540 -0.87000580 1 Mn Mn2 1 -0.37666480 1.12999440 -0.37666480 1 Mn Mn3 1 -0.87000580 1.62333540 -0.37666480 1 Ru Ru4 1 -0.75000000 2.25000000 -0.75000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " Sc2RuRh,agm002314369,0.1339894889451447,273.2254384279049,237.729638767761,2.2641464556222867e-18,"# generated using pymatgen data_Sc2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48688128 _cell_length_b 4.48688128 _cell_length_c 4.48688128 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2RuRh _chemical_formula_sum 'Sc2 Ru1 Rh1' _cell_volume 63.87320922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25000000 -0.75000000 1 Sc Sc1 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 " Be3Ru4,agm003258699,0.3755244514343268,365.84443696122776,310.1502286118691,0.9025764629507398,"# generated using pymatgen data_Be3Ru4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.23151815 _cell_length_b 10.23151815 _cell_length_c 10.23151815 _cell_angle_alpha 22.06442716 _cell_angle_beta 15.55338909 _cell_angle_gamma 15.55338909 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Ru4 _chemical_formula_sum 'Be3 Ru4' _cell_volume 76.99376216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.00000000 0.27641106 0.27641106 1 Be Be2 1 0.00000000 0.72358888 0.72358888 1 Ru Ru3 1 0.00000000 0.15272084 0.15272084 1 Ru Ru4 1 0.00000000 0.84727912 0.84727912 1 Ru Ru5 1 0.00000000 0.43058208 0.43058208 1 Ru Ru6 1 0.00000000 0.56941788 0.56941788 1 " Ti3ZnTc2,agm003435814,0.4524573628639194,272.9060758842894,237.01422224801533,1.911436076382858,"# generated using pymatgen data_Ti3ZnTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11604147 _cell_length_b 3.11604147 _cell_length_c 9.10044585 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3ZnTc2 _chemical_formula_sum 'Ti3 Zn1 Tc2' _cell_volume 88.36273056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67705470 1 Ti Ti2 1 0.00000000 0.00000000 0.32294544 1 Zn Zn3 1 0.50000000 0.50000000 0.50000007 1 Tc Tc4 1 0.50000000 0.50000000 0.82899773 1 Tc Tc5 1 0.50000000 0.50000000 0.17100241 1 " CMgCoNi2,agm001615739,0.7270958404647027,254.05574904489745,168.98924764760298,6.724990758538596,"# generated using pymatgen data_MgCoNi2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79266385 _cell_length_b 3.79266385 _cell_length_c 3.68450846 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCoNi2C _chemical_formula_sum 'Mg1 Co1 Ni2 C1' _cell_volume 52.99907171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.50000000 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.00000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " LiNi2Ga,agm001212133,0.1700164849553609,272.03053856438254,204.59100009890332,2.2299244697765778e-07,"# generated using pymatgen data_LiGaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76779887 _cell_length_b 3.76779887 _cell_length_c 3.13363688 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaNi2 _chemical_formula_sum 'Li1 Ga1 Ni2' _cell_volume 44.48607541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999976 1 Ga Ga1 1 0.00000000 0.00000000 0.49999976 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.50000000 0.00000000 1 " P3Co4Rb,agm002178037,0.2841663500598647,325.86663932319345,267.27553210050013,0.0740046881126423,"# generated using pymatgen data_RbCo4P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60736557 _cell_length_b 3.60736557 _cell_length_c 9.40157388 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCo4P3 _chemical_formula_sum 'Rb1 Co4 P3' _cell_volume 122.34349306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.50000000 1 Co Co1 1 0.00000000 0.50000000 0.13837176 1 Co Co2 1 0.00000000 0.50000000 0.86162824 1 Co Co3 1 0.50000000 0.00000000 0.86162824 1 Co Co4 1 0.50000000 0.00000000 0.13837176 1 P P5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.50000000 0.50000000 0.26539059 1 P P7 1 0.50000000 0.50000000 0.73460941 1 " YPd2Sn,agm002359424,1.6985102471493954,70.50168240299986,39.6979771470052,5.995447398440892,"# generated using pymatgen data_YSnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73263163 _cell_length_b 4.73263163 _cell_length_c 4.73263163 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSnPd2 _chemical_formula_sum 'Y1 Sn1 Pd2' _cell_volume 74.95370554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 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 " N4Ti3Hf,agm003559552,0.7538194671161265,452.22481128340166,342.4074175531997,14.786983268700515,"# generated using pymatgen data_HfTi3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24861145 _cell_length_b 5.24861145 _cell_length_c 3.04114405 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 70.48898074 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi3N4 _chemical_formula_sum 'Hf1 Ti3 N4' _cell_volume 78.96648456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Ti Ti1 1 0.00000007 -0.49999993 0.00000000 1 Ti Ti2 1 0.50000000 -0.50000000 0.50000020 1 Ti Ti3 1 0.49999993 -0.00000007 0.00000000 1 N N4 1 0.25826110 -0.25826110 0.00000000 1 N N5 1 0.74568679 -0.25431321 0.50000020 1 N N6 1 0.74173900 -0.74173900 0.00000000 1 N N7 1 0.25431321 -0.74568679 0.50000020 1 " Zn3SrRh2,agm002246296,0.201389053485053,160.4457587728066,132.86914635827642,8.770313791209664e-05,"# generated using pymatgen data_SrZn3Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54222372 _cell_length_b 5.54222178 _cell_length_c 3.93026241 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZn3Rh2 _chemical_formula_sum 'Sr1 Zn3 Rh2' _cell_volume 104.54904783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.00000012 0.50000023 0.50000028 1 Zn Zn2 1 0.50000012 0.50000023 0.50000028 1 Zn Zn3 1 0.50000000 0.00000000 0.50000028 1 Rh Rh4 1 0.66666672 0.33333345 0.00000000 1 Rh Rh5 1 0.33333351 0.66666701 0.00000000 1 " Nb2MoW,agm001146194,0.2898509641384431,260.0866862029424,233.0061369176105,0.0799228085552743,"# generated using pymatgen data_Nb2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20274768 _cell_length_b 3.20274768 _cell_length_c 6.39389182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoW _chemical_formula_sum 'Nb2 Mo1 W1' _cell_volume 65.58593822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75116679 1 Nb Nb1 1 0.00000000 0.00000000 0.24883326 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " Ti2,subst46790,0.646023136165242,249.08431959422788,220.2921486708445,6.427246307908578,"# generated using pymatgen data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90382940 _cell_length_b 2.90382940 _cell_length_c 4.59093875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti2 _cell_volume 33.52542753 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.33333300 0.66666700 0.25000000 1 Ti Ti1 1 0.66666700 0.33333300 0.75000000 1 " TiMoTa2,agm002191224,0.9454359543089892,207.77035031305897,169.74123744947653,11.477053919463671,"# generated using pymatgen data_Ta2TiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54011917 _cell_length_b 4.54011917 _cell_length_c 4.54011917 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiMo _chemical_formula_sum 'Ta2 Ti1 Mo1' _cell_volume 66.17390428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " P2SnPb,agm001940933,0.5480146326626949,242.28021316992505,200.27981764114253,3.5068930254438038,"# generated using pymatgen data_SnP2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96748743 _cell_length_b 6.96748740 _cell_length_c 6.96748743 _cell_angle_alpha 32.86768124 _cell_angle_beta 32.86768271 _cell_angle_gamma 32.86768124 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnP2Pb _chemical_formula_sum 'Sn1 P2 Pb1' _cell_volume 88.63484531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.74277817 0.74277817 0.74277817 1 P P2 1 0.25722179 0.25722179 0.25722179 1 Pb Pb3 1 0.50000000 0.50000000 0.50000000 1 " VNi2Zn,agm001134934,0.2614266762615838,305.764452745685,282.7859720426131,0.0283274157506638,"# generated using pymatgen data_VZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56539607 _cell_length_b 2.56539607 _cell_length_c 6.97973466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnNi2 _chemical_formula_sum 'V1 Zn1 Ni2' _cell_volume 45.93542763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000007 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.00000000 0.00000000 0.74958232 1 Ni Ni3 1 0.00000000 0.00000000 0.25041787 1 " HCr2OsTc,subst517028,1.0865466544823863,277.88421516937643,210.28080385774112,17.8760909373848,"# generated using pymatgen data_Cr2TcHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76707801 _cell_length_b 3.76707801 _cell_length_c 3.74125657 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2TcHOs _chemical_formula_sum 'Cr2 Tc1 Os1 H1' _cell_volume 53.09171065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.00000000 0.00000000 0.50000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " LiGeRuPd,agm001284700,0.1314690647316776,280.6107171404781,224.7413861008065,2.276824702729966e-20,"# generated using pymatgen data_LiGePdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16248140 _cell_length_b 4.16248140 _cell_length_c 4.16248140 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGePdRu _chemical_formula_sum 'Li1 Ge1 Pd1 Ru1' _cell_volume 50.99668185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 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 " SiScCo,agm002317732,0.3167477536408526,326.1425294477256,277.5224328363304,0.2246705697354119,"# generated using pymatgen data_ScCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75118906 _cell_length_b 3.75118906 _cell_length_c 6.28771684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoSi _chemical_formula_sum 'Sc2 Co2 Si2' _cell_volume 88.47710058 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32213265 1 Sc Sc1 1 0.50000000 0.00000000 0.67786735 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.79027415 1 Si Si5 1 0.50000000 0.00000000 0.20972585 1 " CrRuTa2,agm002666605,0.1451603997258244,285.67798889276145,248.51998118878168,1.0323241977146613e-12,"# generated using pymatgen data_Ta2CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38267979 _cell_length_b 4.38267979 _cell_length_c 4.38267979 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrRu _chemical_formula_sum 'Ta2 Cr1 Ru1' _cell_volume 59.52566100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.50000000 1 " NbTc2W,agm001217105,0.7627721841360742,226.06547691646367,204.16612758112345,8.999770905147152,"# generated using pymatgen data_NbTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42691449 _cell_length_b 4.42691449 _cell_length_c 3.11845580 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2W _chemical_formula_sum 'Nb1 Tc2 W1' _cell_volume 61.11416171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.49999972 1 " LiAl2Cu,agm003168656,0.3679549720435508,308.50144644620883,216.79684197241664,0.5532416308847316,"# generated using pymatgen data_LiAl2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94836896 _cell_length_b 3.94836896 _cell_length_c 3.54768453 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Cu _chemical_formula_sum 'Li1 Al2 Cu1' _cell_volume 55.30704442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 " Nb6Os2Zr4,subst484121,0.3903819891299505,223.99455002570167,199.51443829662531,0.7375211283214098,"# generated using pymatgen data_Zr2Nb3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52995480 _cell_length_b 5.52995480 _cell_length_c 8.55064875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Os _chemical_formula_sum 'Zr4 Nb6 Os2' _cell_volume 226.45027964 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44071152 1 Zr Zr1 1 0.66666700 0.33333300 0.55928848 1 Zr Zr2 1 0.66666700 0.33333300 0.94071152 1 Zr Zr3 1 0.33333300 0.66666700 0.05928848 1 Nb Nb4 1 0.83224257 0.16775743 0.25000000 1 Nb Nb5 1 0.83224157 0.66448515 0.25000000 1 Nb Nb6 1 0.33551585 0.16775843 0.25000000 1 Nb Nb7 1 0.16775743 0.83224257 0.75000000 1 Nb Nb8 1 0.16775743 0.33551585 0.75000000 1 Nb Nb9 1 0.66448415 0.83224157 0.75000000 1 Os Os10 1 0.00000000 1.00000000 0.50000000 1 Os Os11 1 0.00000000 1.00000000 0.00000000 1 " Ti2ZnOs,agm001228518,0.1995953180038799,285.3689963679759,242.36804474168625,0.0001246101090862,"# generated using pymatgen data_Ti2ZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36210721 _cell_length_b 4.36210721 _cell_length_c 3.06765190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnOs _chemical_formula_sum 'Ti2 Zn1 Os1' _cell_volume 58.37121695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn2 1 0.00000000 0.00000000 0.49999986 1 Os Os3 1 0.50000000 0.50000000 0.49999986 1 " LiSiZnPt,agm002219360,0.7466655487924277,201.9248428068191,101.43515772813512,4.3042907126112295,"# generated using pymatgen data_LiZnSiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20627299 _cell_length_b 4.20627299 _cell_length_c 4.20627299 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnSiPt _chemical_formula_sum 'Li1 Zn1 Si1 Pt1' _cell_volume 52.62321393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si2 1 0.75000000 0.75000000 0.75000000 1 Pt Pt3 1 1.00000000 0.00000000 1.00000000 1 " Ti2MnPt,agm001115049,0.5440737171678401,242.42908994595163,169.25322659562005,2.8960104561375,"# generated using pymatgen data_Ti2MnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00784325 _cell_length_b 3.00784325 _cell_length_c 6.16447549 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnPt _chemical_formula_sum 'Ti2 Mn1 Pt1' _cell_volume 55.77075582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77302382 1 Ti Ti1 1 0.00000000 0.00000000 0.22697623 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000000 1 " VGaRuOs,agm001310538,0.2222083841931163,265.11240968877206,240.86239426743413,0.0016373474339186,"# generated using pymatgen data_VGaOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22350009 _cell_length_b 4.22350009 _cell_length_c 4.22350009 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaOsRu _chemical_formula_sum 'V1 Ga1 Os1 Ru1' _cell_volume 53.27243208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga1 1 -0.25000000 0.75000000 -0.25000000 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " AlTi2Cu,agm001115466,0.3541067969335791,275.77482397163413,239.24075606643328,0.4684420527695163,"# generated using pymatgen data_Ti2AlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80190442 _cell_length_b 2.80190442 _cell_length_c 7.49974828 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlCu _chemical_formula_sum 'Ti2 Al1 Cu1' _cell_volume 58.87803650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76398689 1 Ti Ti1 1 0.00000000 0.00000000 0.23601315 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " S2VPd,agm003139438,0.3660920720993174,322.0519941685969,231.64782510692345,0.5714187100582372,"# generated using pymatgen data_VPdS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05982645 _cell_length_b 3.05982538 _cell_length_c 7.48361949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPdS2 _chemical_formula_sum 'V1 Pd1 S2' _cell_volume 60.67862268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999992 1 Pd Pd1 1 0.66666672 0.33333345 0.00000000 1 S S2 1 0.66666672 0.33333345 0.69706047 1 S S3 1 0.66666672 0.33333345 0.30293937 1 " CSc2Bi,agm003614602,0.4532475418292054,242.3310042884984,113.2963397025342,0.9240642621174726,"# generated using pymatgen data_Sc2BiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52400820 _cell_length_b 7.52400938 _cell_length_c 7.52400820 _cell_angle_alpha 26.25893097 _cell_angle_beta 26.25892313 _cell_angle_gamma 26.25893097 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BiC _chemical_formula_sum 'Sc2 Bi1 C1' _cell_volume 73.46732348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27967527 0.27967420 0.27967527 1 Sc Sc1 1 0.72032635 0.72032360 0.72032635 1 Bi Bi2 1 0.50000081 0.49999890 0.50000081 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " TiPd3,agm001281693,0.2215655296900684,225.79637938198783,201.8138229474296,0.0012928924749961,"# generated using pymatgen data_TiPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74656952 _cell_length_b 4.74656952 _cell_length_c 4.74656952 _cell_angle_alpha 70.36107426 _cell_angle_beta 48.08358619 _cell_angle_gamma 48.08358619 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPd3 _chemical_formula_sum 'Ti1 Pd3' _cell_volume 58.02977224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.50000000 0.75000035 0.25000035 1 Pd Pd2 1 0.00000000 0.50000025 0.50000025 1 Pd Pd3 1 0.50000000 0.25000035 0.75000035 1 " NiZrPt2,agm002348185,0.2015470180415677,197.8144179599987,178.180489717048,0.0001201441591305,"# generated using pymatgen data_ZrNiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82597981 _cell_length_b 4.82597981 _cell_length_c 4.82597981 _cell_angle_alpha 69.67895494 _cell_angle_beta 47.65136810 _cell_angle_gamma 47.65136810 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiPt2 _chemical_formula_sum 'Zr1 Ni1 Pt2' _cell_volume 60.21397463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.50000000 0.75000034 0.25000034 1 Pt Pt3 1 0.50000000 0.25000034 0.75000034 1 " MoRuOs2,agm004327882,0.6946205279253352,223.245491736612,210.5475056201705,7.421281069818652,"# generated using pymatgen data_MoOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71117205 _cell_length_b 4.71117205 _cell_length_c 4.71117205 _cell_angle_alpha 70.14389587 _cell_angle_beta 47.94609041 _cell_angle_gamma 47.94609041 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs2Ru _chemical_formula_sum 'Mo1 Os2 Ru1' _cell_volume 56.51155513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000010 0.25000010 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 0.50000000 0.25000010 0.75000010 1 Ru Ru3 1 0.00000000 0.50000005 0.50000005 1 " Li3Mg2Ge2,agm003309202,0.3452581507401857,287.20431674519455,208.58844054665957,0.3400659767281303,"# generated using pymatgen data_Li3(MgGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67549165 _cell_length_b 7.67549217 _cell_length_c 7.67549165 _cell_angle_alpha 34.32600491 _cell_angle_beta 34.32598558 _cell_angle_gamma 34.32600491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3(MgGe)2 _chemical_formula_sum 'Li3 Mg2 Ge2' _cell_volume 128.23948861 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999996 0.49999996 0.49999996 1 Li Li1 1 0.63123124 0.63123124 0.63123124 1 Li Li2 1 0.36876869 0.36876869 0.36876869 1 Mg Mg3 1 0.88620464 0.88620464 0.88620464 1 Mg Mg4 1 0.11379528 0.11379528 0.11379528 1 Ge Ge5 1 0.75395659 0.75395659 0.75395659 1 Ge Ge6 1 0.24604334 0.24604334 0.24604334 1 " Ti6ZnSn,agm003771423,0.3898131855761442,270.42691713786945,240.9087194184846,0.8828085401409134,"# generated using pymatgen data_Ti6ZnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72740399 _cell_length_b 5.72740199 _cell_length_c 4.67067504 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6ZnSn _chemical_formula_sum 'Ti6 Zn1 Sn1' _cell_volume 132.68618816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00237516 0.50118773 0.00000000 1 Ti Ti1 1 0.49881268 0.99762536 0.00000000 1 Ti Ti2 1 0.49881256 0.50118773 0.00000000 1 Ti Ti3 1 0.33331135 0.16665570 0.49999975 1 Ti Ti4 1 0.83334453 0.66668907 0.49999975 1 Ti Ti5 1 0.83334435 0.16665570 0.49999975 1 Zn Zn6 1 0.33333351 0.66666701 0.49999975 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 " Be2RhAu,agm001198679,0.2339423222573023,389.32950696586994,265.51657494628625,0.004806336327631,"# generated using pymatgen data_Be2RhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93114794 _cell_length_b 3.93114794 _cell_length_c 2.92247042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2RhAu _chemical_formula_sum 'Be2 Rh1 Au1' _cell_volume 45.16363609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Be Be1 1 0.00000000 0.50000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.49999987 1 Au Au3 1 0.00000000 0.00000000 0.49999987 1 " Al2SiCo2,agm003194204,0.2205743619746919,350.73076492872144,316.2950195619208,0.0018465310061459,"# generated using pymatgen data_Al2Co2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85571056 _cell_length_b 3.85570921 _cell_length_c 4.90987724 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Co2Si _chemical_formula_sum 'Al2 Co2 Si1' _cell_volume 63.21351091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35660474 1 Al Al1 1 0.66666672 0.33333345 0.64339534 1 Co Co2 1 0.66666672 0.33333345 0.13801158 1 Co Co3 1 0.33333351 0.66666701 0.86198842 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 " CCoY2Pd,agm001616926,0.3119629906918088,322.9871297696274,149.80136842315338,0.1059638031187632,"# generated using pymatgen data_Y2CoPdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91079942 _cell_length_b 4.91079942 _cell_length_c 3.55903804 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CoPdC _chemical_formula_sum 'Y2 Co1 Pd1 C1' _cell_volume 85.82958672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Pd Pd3 1 0.50000000 0.50000000 0.49999972 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Mg2Rh,agm003160523,0.1588503072650067,275.6562454477251,200.7924712087297,3.4970859154790923e-09,"# generated using pymatgen data_Mg2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60721385 _cell_length_b 5.60721385 _cell_length_c 5.60721385 _cell_angle_alpha 46.72117781 _cell_angle_beta 32.56571358 _cell_angle_gamma 32.56571358 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Rh _chemical_formula_sum 'Mg2 Rh1' _cell_volume 50.89201561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85807542 0.85807542 1 Mg Mg1 1 0.00000000 0.14192464 0.14192464 1 Rh Rh2 1 0.00000000 0.50000003 0.50000003 1 " LiCoGa2,agm002157497,0.3982300919530243,225.81800847747715,182.37375234496628,0.7584727126346932,"# generated using pymatgen data_LiGa2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09375001 _cell_length_b 4.09375001 _cell_length_c 4.09375001 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGa2Co _chemical_formula_sum 'Li1 Ga2 Co1' _cell_volume 48.51197527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 -0.75000000 2.25000000 -0.75000000 1 Ga Ga2 1 -0.25000000 0.75000000 -0.25000000 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 " Ti3Ga2In,agm003435792,0.2706805863746158,283.15370073999765,246.94006042081065,0.0387076819160931,"# generated using pymatgen data_Ti3InGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85568258 _cell_length_b 2.85568258 _cell_length_c 11.93467710 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3InGa2 _chemical_formula_sum 'Ti3 In1 Ga2' _cell_volume 97.32637272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.68628056 1 Ti Ti2 1 0.00000000 0.00000000 0.31371935 1 In In3 1 0.50000000 0.50000000 0.49999995 1 Ga Ga4 1 0.50000000 0.50000000 0.84165244 1 Ga Ga5 1 0.50000000 0.50000000 0.15834747 1 " VCo2Rh,agm001229994,0.2613639236011399,309.6004093033685,292.8057995542848,0.0292328348531568,"# generated using pymatgen data_VCo2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57158949 _cell_length_b 3.57158949 _cell_length_c 3.58018274 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo2Rh _chemical_formula_sum 'V1 Co2 Rh1' _cell_volume 45.66971136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000020 1 " Be2Ni,agm001851510,0.3314637918838928,490.67086054673234,368.7954245322218,0.4381819094008239,"# generated using pymatgen data_Be2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17117856 _cell_length_b 4.17117856 _cell_length_c 4.17117856 _cell_angle_alpha 52.24930355 _cell_angle_beta 36.28207585 _cell_angle_gamma 36.28207585 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Ni _chemical_formula_sum 'Be2 Ni1' _cell_volume 25.26690896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66848754 0.66848754 1 Be Be1 1 0.00000000 0.33151266 0.33151266 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 " FeTcHf2,agm001205077,0.219163916455548,248.86954460347775,228.29655565791052,0.0011644392737504,"# generated using pymatgen data_Hf2FeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47752658 _cell_length_b 4.47752658 _cell_length_c 3.17260519 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2FeTc _chemical_formula_sum 'Hf2 Fe1 Tc1' _cell_volume 63.60516397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe2 1 0.50000000 0.50000000 0.49999972 1 Tc Tc3 1 0.00000000 0.00000000 0.49999972 1 " Al2Ga3Y,agm003432920,0.3677667820917441,210.74820834360767,152.2175636204154,0.3870765262956057,"# generated using pymatgen data_YAl2Ga3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52387404 _cell_length_b 4.52387246 _cell_length_c 6.15437325 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl2Ga3 _chemical_formula_sum 'Y1 Al2 Ga3' _cell_volume 109.07752351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.66666672 0.33333345 0.30294615 1 Al Al2 1 0.33333351 0.66666701 0.69705378 1 Ga Ga3 1 0.00000000 0.00000000 0.49999993 1 Ga Ga4 1 0.66666672 0.33333345 0.74364450 1 Ga Ga5 1 0.33333351 0.66666701 0.25635542 1 " B2MgCo3,agm002361148,0.2100639106658039,426.1394234372779,294.23748698117225,0.0005754752493308,"# generated using pymatgen data_MgCo3B2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03155766 _cell_length_b 5.03155590 _cell_length_c 2.70275654 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo3B2 _chemical_formula_sum 'Mg1 Co3 B2' _cell_volume 59.25735523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.50000012 0.50000023 0.50000000 1 Co Co2 1 0.50000000 0.00000000 0.50000000 1 Co Co3 1 0.00000012 0.50000023 0.50000000 1 B B4 1 0.66666672 0.33333345 0.00000000 1 B B5 1 0.33333351 0.66666701 0.00000000 1 " ZnGeRh2,agm002752076,0.3377171868523826,186.31727128487253,159.29257179607745,0.2192783293368265,"# generated using pymatgen data_ZnGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22626194 _cell_length_b 4.22626194 _cell_length_c 4.22626194 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGeRh2 _chemical_formula_sum 'Zn1 Ge1 Rh2' _cell_volume 53.37700918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 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 " NHf2,agm002164583,0.5313593367366686,329.8037367699284,202.2754365277652,3.1818177306804105,"# generated using pymatgen data_Hf2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20588571 _cell_length_b 3.20588458 _cell_length_c 5.12791036 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2N _chemical_formula_sum 'Hf2 N1' _cell_volume 45.64223728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24608641 1 Hf Hf1 1 0.66666672 0.33333345 0.75391340 1 N N2 1 0.00000000 0.00000000 0.00000000 1 " ScZr2Hf,agm001224362,1.110402560029184,160.49271347115257,140.9592941248251,12.251960199434984,"# generated using pymatgen data_HfZr2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46238153 _cell_length_b 4.46238153 _cell_length_c 4.44434012 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Sc _chemical_formula_sum 'Hf1 Zr2 Sc1' _cell_volume 88.49947351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Zr Zr1 1 0.50000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.49999990 1 " Sc2NiRh,agm002314356,0.2039526499407233,223.2407816951096,175.82804113438385,0.0001632444112126,"# generated using pymatgen data_Sc2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47044446 _cell_length_b 4.47044446 _cell_length_c 4.47044446 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiRh _chemical_formula_sum 'Sc2 Ni1 Rh1' _cell_volume 63.17381640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " ScHfRe4,agm001184387,0.9640113385514344,180.0868050592635,155.92846752860635,10.865598650100887,"# generated using pymatgen data_HfScRe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22984015 _cell_length_b 5.22984015 _cell_length_c 5.22984015 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScRe4 _chemical_formula_sum 'Hf1 Sc1 Re4' _cell_volume 101.14635738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000000 0.75000000 1 Re Re2 1 0.37502310 0.87493070 0.37502310 1 Re Re3 1 0.37502310 0.37502310 0.87493070 1 Re Re4 1 0.37502310 0.37502310 0.37502310 1 Re Re5 1 0.87493070 0.37502310 0.37502310 1 " Re6Si2Zr4,subst97427,0.5480045374262618,239.10876307586912,215.32948148363465,3.763397769426698,"# generated using pymatgen data_Zr2Re3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21964139 _cell_length_b 5.21964139 _cell_length_c 8.42521908 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Re3Si _chemical_formula_sum 'Zr4 Re6 Si2' _cell_volume 198.78937469 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43533804 1 Zr Zr1 1 0.66666700 0.33333300 0.56466196 1 Zr Zr2 1 0.66666700 0.33333300 0.93533804 1 Zr Zr3 1 0.33333300 0.66666700 0.06466196 1 Re Re4 1 0.82955682 0.17044318 0.25000000 1 Re Re5 1 0.82955682 0.65911564 0.25000000 1 Re Re6 1 0.34088436 0.17044318 0.25000000 1 Re Re7 1 0.17044318 0.82955682 0.75000000 1 Re Re8 1 0.17044318 0.34088436 0.75000000 1 Re Re9 1 0.65911564 0.82955682 0.75000000 1 Si Si10 1 0.00000000 0.00000000 0.50000000 1 Si Si11 1 0.00000000 0.00000000 0.00000000 1 " HfTa2V,subst1673936,1.4532211313774277,163.0535191211566,123.02246253226456,15.345724978881416,"# generated using pymatgen data_HfTa2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19217847 _cell_length_b 3.19217847 _cell_length_c 6.83238693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa2V _chemical_formula_sum 'Hf1 Ta2 V1' _cell_volume 69.62204596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.50000000 0.50000000 0.50000000 1 Ta Ta2 1 0.00000000 0.00000000 0.78281270 1 Ta Ta3 1 0.00000000 0.00000000 0.21718730 1 " Os2Tc6Zr4,subst94966,0.9043959119338624,203.8791780405261,175.92911513958038,10.960046322878071,"# generated using pymatgen data_Zr2Tc3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12725727 _cell_length_b 5.12726196 _cell_length_c 8.74472481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998646 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Tc3Os _chemical_formula_sum 'Zr4 Tc6 Os2' _cell_volume 199.08908662 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33333360 0.66666819 0.43683694 1 Zr Zr1 1 0.66666640 0.33333481 0.56316406 1 Zr Zr2 1 0.66666840 0.33333381 0.93683594 1 Zr Zr3 1 0.33333460 0.66666819 0.06316406 1 Tc Tc4 1 0.17172816 0.34345732 0.75000000 1 Tc Tc5 1 0.17172774 0.82827270 0.75000000 1 Tc Tc6 1 0.34345403 0.17172829 0.25000000 1 Tc Tc7 1 0.82827084 0.65654068 0.25000000 1 Tc Tc8 1 0.65654597 0.82827371 0.75000000 1 Tc Tc9 1 0.82827326 0.17172730 0.25000000 1 Os Os10 1 0.99999900 0.99999800 0.00000000 1 Os Os11 1 0.99999900 0.99999700 0.50000000 1 " BeMgPd2,agm001148025,0.2125682906765147,321.8704133703808,219.1321962658134,0.0005673241623929,"# generated using pymatgen data_MgBePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82720967 _cell_length_b 2.82720967 _cell_length_c 6.60016904 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBePd2 _chemical_formula_sum 'Mg1 Be1 Pd2' _cell_volume 52.75590698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.78945482 1 Pd Pd3 1 0.00000000 0.00000000 0.21054509 1 " Cu3Rh,agm003261506,0.1734828145288639,216.6801188755443,187.13984779627972,5.560754250965178e-07,"# generated using pymatgen data_Cu3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19317261 _cell_length_b 5.19317080 _cell_length_c 4.08963901 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Rh _chemical_formula_sum 'Cu6 Rh2' _cell_volume 95.51705417 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83597362 0.16402644 0.24999994 1 Cu Cu1 1 0.16402661 0.83597402 0.74999994 1 Cu Cu2 1 0.83597379 0.67194758 0.24999994 1 Cu Cu3 1 0.16402644 0.32805289 0.74999994 1 Cu Cu4 1 0.32805282 0.16402644 0.24999994 1 Cu Cu5 1 0.67194741 0.83597402 0.74999994 1 Rh Rh6 1 0.33333351 0.66666701 0.24999994 1 Rh Rh7 1 0.66666672 0.33333345 0.74999994 1 " SSc2Tl,agm005113905,0.3398586379341138,214.9167294734953,129.45403554609368,0.1874095697056242,"# generated using pymatgen data_Sc2TlS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83975682 _cell_length_b 7.83975758 _cell_length_c 7.83975682 _cell_angle_alpha 26.05283762 _cell_angle_beta 26.05280081 _cell_angle_gamma 26.05283762 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlS _chemical_formula_sum 'Sc2 Tl1 S1' _cell_volume 81.87955884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93641539 0.93641539 0.93641539 1 Sc Sc1 1 0.73060328 0.73060328 0.73060328 1 Tl Tl2 1 0.50034533 0.50034533 0.50034533 1 S S3 1 0.33264933 0.33264933 0.33264933 1 " TaV,subst1279608,1.0961199682008214,224.08724246248485,194.12381034826632,16.57463503680887,"# generated using pymatgen data_TaV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13116859 _cell_length_b 3.13116859 _cell_length_c 3.13116859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV _chemical_formula_sum 'Ta1 V1' _cell_volume 30.69865565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.50000000 0.50000000 0.50000000 1 " AlNb3SnV3,subst1897880,1.5555969418817015,190.97902200262055,144.14506147204676,19.41632000619241,"# generated using pymatgen data_Nb3AlV3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03308720 _cell_length_b 5.03308720 _cell_length_c 5.03308720 _cell_angle_alpha 91.15969683 _cell_angle_beta 91.15969683 _cell_angle_gamma 91.15969683 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3AlV3Sn _chemical_formula_sum 'Nb3 Al1 V3 Sn1' _cell_volume 127.41857681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73908485 0.00319370 0.50215007 1 Nb Nb1 1 0.00319370 0.50215007 0.73908485 1 Nb Nb2 1 0.50215007 0.73908485 0.00319370 1 Al Al3 1 0.49150684 0.49150684 0.49150684 1 V V4 1 0.25571761 0.98315288 0.51271900 1 V V5 1 0.98315288 0.51271900 0.25571761 1 V V6 1 0.51271900 0.25571761 0.98315288 1 Sn Sn7 1 0.01247506 0.01247506 0.01247506 1 " NbTcTaOs,agm001391470,0.6471902723948769,224.9274661012905,207.0460596440451,6.062920372821483,"# generated using pymatgen data_TaNbTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45922416 _cell_length_b 4.45922416 _cell_length_c 4.45922416 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbTcOs _chemical_formula_sum 'Ta1 Nb1 Tc1 Os1' _cell_volume 62.69933210 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Tc Tc2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " Sc2GaCd,agm001222890,0.1945896016159136,224.04134455068944,178.25378236413567,4.325615637399407e-05,"# generated using pymatgen data_Sc2CdGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81299636 _cell_length_b 4.81299636 _cell_length_c 3.39736899 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdGa _chemical_formula_sum 'Sc2 Cd1 Ga1' _cell_volume 78.69982828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd2 1 0.00000000 0.00000000 0.50000028 1 Ga Ga3 1 0.50000000 0.50000000 0.50000028 1 " Cr2Ta,agm003203236,0.580237694638243,299.9326137129061,257.73095028333154,5.4606901582435246,"# generated using pymatgen data_TaCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84779224 _cell_length_b 4.84779224 _cell_length_c 4.84779224 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCr2 _chemical_formula_sum 'Ta2 Cr4' _cell_volume 80.55954403 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr2 1 -0.62500000 1.87500000 -0.62500000 1 Cr Cr3 1 -0.62500000 1.37500000 -0.62500000 1 Cr Cr4 1 -0.62500000 1.37500000 -0.12500000 1 Cr Cr5 1 -0.12500000 1.37500000 -0.62500000 1 " H2V2W,agm002925111,0.3685897157239878,602.329972495107,316.22084838631133,0.8167402515387783,"# generated using pymatgen data_V2H2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26173034 _cell_length_b 5.26173034 _cell_length_c 5.26173034 _cell_angle_alpha 49.23071702 _cell_angle_beta 34.25838892 _cell_angle_gamma 34.25838892 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2H2W _chemical_formula_sum 'V2 H2 W1' _cell_volume 45.95367248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65676866 0.65676866 1 V V1 1 0.00000000 0.34323121 0.34323121 1 H H2 1 -0.50000000 0.74999997 0.24999997 1 H H3 1 0.50000000 0.24999997 -0.25000003 1 W W4 1 0.00000000 0.00000000 0.00000000 1 " MoNb8,subst1397880,1.021091424713758,199.99156315761215,164.63679178792003,12.650841936052908,"# generated using pymatgen data_Nb8Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24049180 _cell_length_b 7.09782852 _cell_length_c 7.09782852 _cell_angle_alpha 87.26051310 _cell_angle_beta 77.35462827 _cell_angle_gamma 77.35462827 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb8Mo _chemical_formula_sum 'Nb8 Mo1' _cell_volume 155.42950008 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66392392 -0.00000781 0.67374473 1 Nb Nb1 1 0.33607607 0.00000781 0.32625527 1 Nb Nb2 1 0.33356849 0.66693819 0.66693819 1 Nb Nb3 1 0.66392492 0.67374473 -0.00000781 1 Nb Nb4 1 0.00000000 0.66695063 0.33304937 1 Nb Nb5 1 0.33607507 0.32625527 0.00000781 1 Nb Nb6 1 0.66643151 0.33306181 0.33306181 1 Nb Nb7 1 0.00000000 0.33304937 0.66695063 1 Mo Mo8 1 0.00000000 0.00000000 0.00000000 1 " AlYIn2,agm003168899,0.3603220163295982,204.3680851971496,170.18883381188317,0.3765282488270823,"# generated using pymatgen data_YAlIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43721704 _cell_length_b 4.43721704 _cell_length_c 4.50342919 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlIn2 _chemical_formula_sum 'Y1 Al1 In2' _cell_volume 88.66754474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Al Al1 1 0.00000000 0.00000000 0.50000010 1 In In2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.00000000 0.00000000 1 " Al2Nb4Ti6,subst2319790,0.8830518605605502,215.4886996731875,180.48400746388955,10.774418571274524,"# generated using pymatgen data_Ti3Nb2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54444127 _cell_length_b 4.88094321 _cell_length_c 9.06406593 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Nb2Al _chemical_formula_sum 'Ti6 Nb4 Al2' _cell_volume 201.05149446 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.14347476 0.06234896 1 Ti Ti1 1 0.50000000 0.07925711 0.75523300 1 Ti Ti2 1 0.00000000 0.48399716 0.41275528 1 Ti Ti3 1 0.50000000 0.64347476 0.93765104 1 Ti Ti4 1 0.50000000 0.57925711 0.24476700 1 Ti Ti5 1 0.00000000 0.98399715 0.58724472 1 Nb Nb6 1 0.00000000 0.98363009 0.23806245 1 Nb Nb7 1 0.50000000 0.03133117 0.41483237 1 Nb Nb8 1 0.00000000 0.48362909 0.76193755 1 Nb Nb9 1 0.50000000 0.53133117 0.58516763 1 Al Al10 1 0.00000000 0.97961672 0.91834080 1 Al Al11 1 0.00000000 0.47961672 0.08165920 1 " LiCuZn2,agm002157601,0.2543547710097101,290.80943663043314,219.72830510359904,0.0150702677534603,"# generated using pymatgen data_LiZn2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10341371 _cell_length_b 4.10341371 _cell_length_c 4.10341371 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn2Cu _chemical_formula_sum 'Li1 Zn2 Cu1' _cell_volume 48.85633866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn2 1 -0.25000000 0.75000000 -0.25000000 1 Cu Cu3 1 -0.50000000 1.50000000 -0.50000000 1 " La4Mg2,subst58194,1.1471251208480813,100.00837999428875,80.34613278018907,7.368388858694285,"# generated using pymatgen data_La2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10069757 _cell_length_b 6.10069692 _cell_length_c 6.60374228 _cell_angle_alpha 63.35390527 _cell_angle_beta 63.35390863 _cell_angle_gamma 61.36194924 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Mg _chemical_formula_sum 'La4 Mg2' _cell_volume 184.06155096 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24335508 0.41983651 0.75019092 1 La La1 1 0.58016353 0.75664499 0.74980903 1 La La2 1 0.41983647 0.24335501 0.25019097 1 La La3 1 0.75664492 0.58016349 0.24980908 1 Mg Mg4 1 0.08256511 0.91743484 0.24999999 1 Mg Mg5 1 0.91743489 0.08256516 0.75000001 1 " HRu2TaRe,agm001619536,0.8874649361079764,294.3193000835123,184.54673541776745,11.216535512758137,"# generated using pymatgen data_TaReHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92604773 _cell_length_b 3.92604773 _cell_length_c 3.92424960 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaReHRu2 _chemical_formula_sum 'Ta1 Re1 H1 Ru2' _cell_volume 60.48779781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Re Re1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.50000000 0.00000000 1 " CV2As,agm003263937,0.42352822651918,447.6577020895651,358.383750402258,2.0888994264008582,"# generated using pymatgen data_V2AsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06744554 _cell_length_b 3.06744447 _cell_length_c 11.31574831 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2AsC _chemical_formula_sum 'V4 As2 C2' _cell_volume 92.20775116 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.59152351 1 V V1 1 0.33333351 0.66666701 0.40847649 1 V V2 1 0.33333351 0.66666701 0.09152351 1 V V3 1 0.66666672 0.33333345 0.90847646 1 As As4 1 0.66666672 0.33333345 0.24999999 1 As As5 1 0.33333351 0.66666701 0.74999999 1 C C6 1 0.00000000 0.00000000 0.50000000 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " H2Ti2In,agm002924455,0.3256255618155804,460.9600860756074,261.93666264056606,0.2691874705489567,"# generated using pymatgen data_Ti2InH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26124197 _cell_length_b 5.26124197 _cell_length_c 5.26124197 _cell_angle_alpha 56.35713173 _cell_angle_beta 39.01262349 _cell_angle_gamma 39.01262349 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InH2 _chemical_formula_sum 'Ti2 In1 H2' _cell_volume 57.25297212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67344784 0.67344784 1 Ti Ti1 1 0.00000000 0.32655209 0.32655209 1 In In2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 -0.50000000 0.75000000 0.25000000 1 H H4 1 0.50000000 0.25000000 -0.25000000 1 " CMn3Mo,agm002429309,0.3565811243962364,337.8668860130404,266.5457630642741,0.5486362344849359,"# generated using pymatgen data_Mn3MoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74158767 _cell_length_b 3.74158767 _cell_length_c 3.74158767 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3MoC _chemical_formula_sum 'Mn3 Mo1 C1' _cell_volume 52.38027533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 0.50000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " AlZn3Y,agm003719081,0.3793859284560218,208.0439360194992,147.5701814490817,0.4587791129796467,"# generated using pymatgen data_YAlZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98722414 _cell_length_b 5.98722414 _cell_length_c 5.98722414 _cell_angle_alpha 58.01068226 _cell_angle_beta 40.10363164 _cell_angle_gamma 40.10363164 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlZn3 _chemical_formula_sum 'Y1 Al1 Zn3' _cell_volume 88.26568128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.40212373 0.40212373 1 Al Al1 1 0.00000000 0.78537864 0.78537864 1 Zn Zn2 1 0.50000000 0.14668932 -0.35331068 1 Zn Zn3 1 -0.50000000 0.64668932 0.14668932 1 Zn Zn4 1 0.00000000 0.01502936 0.01502936 1 " NiTaOs2,agm003183446,0.4512229828895004,209.0926281587668,194.08276985633972,1.5436523499812769,"# generated using pymatgen data_TaNiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82146168 _cell_length_b 3.82146168 _cell_length_c 3.78708381 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNiOs2 _chemical_formula_sum 'Ta1 Ni1 Os2' _cell_volume 55.30494101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Ni Ni1 1 0.00000000 0.00000000 0.50000000 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 " Nb8Pt4,subst1895664,1.1162599908334,170.78833410326376,137.20347014884248,12.098104887527088,"# generated using pymatgen data_Nb2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64198907 _cell_length_b 5.40145988 _cell_length_c 8.03926543 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Pt _chemical_formula_sum 'Nb8 Pt4' _cell_volume 201.57266403 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999387 0.74994161 1 Nb Nb1 1 0.75000000 0.50000613 0.25005839 1 Nb Nb2 1 0.25000000 0.99999387 0.75005839 1 Nb Nb3 1 0.75000000 0.00000613 0.24994161 1 Nb Nb4 1 0.75000000 0.25013413 0.91688835 1 Nb Nb5 1 0.25000000 0.74986587 0.08311165 1 Nb Nb6 1 0.75000000 0.75013413 0.58311165 1 Nb Nb7 1 0.25000000 0.24986587 0.41688835 1 Pt Pt8 1 0.25000000 0.74997331 0.41658228 1 Pt Pt9 1 0.75000000 0.25002669 0.58341772 1 Pt Pt10 1 0.25000000 0.24997331 0.08341772 1 Pt Pt11 1 0.75000000 0.75002669 0.91658228 1 " HNb2TaAu,agm001611179,1.1080224585351115,214.2257976056466,130.9280726686771,11.54655470898491,"# generated using pymatgen data_TaNb2HAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06887425 _cell_length_b 4.06887425 _cell_length_c 4.27399027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2HAu _chemical_formula_sum 'Ta1 Nb2 H1 Au1' _cell_volume 70.75906154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 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 0.49999990 1 " NbTcTa2,agm001146445,0.3018323299288906,249.6355247924893,224.07072377568824,0.1159855924428219,"# generated using pymatgen data_Ta2NbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18897267 _cell_length_b 3.18897267 _cell_length_c 6.52008424 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbTc _chemical_formula_sum 'Ta2 Nb1 Tc1' _cell_volume 66.30630119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76012041 1 Ta Ta1 1 0.00000000 0.00000000 0.23987984 1 Nb Nb2 1 0.50000000 0.50000000 0.50000010 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " VNbTa2,agm001146448,1.0519839611179385,204.8292600238396,170.89983636342353,13.750486990857231,"# generated using pymatgen data_Ta2NbV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20971430 _cell_length_b 3.20971430 _cell_length_c 6.39052513 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbV _chemical_formula_sum 'Ta2 Nb1 V1' _cell_volume 65.83688915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76192979 1 Ta Ta1 1 0.00000000 0.00000000 0.23807006 1 Nb Nb2 1 0.50000000 0.50000000 0.49999990 1 V V3 1 0.50000000 0.50000000 0.00000000 1 " Sc2CuRu,agm003186466,0.2709068451459669,243.2658705512035,195.89079921422945,0.031035600892569,"# generated using pymatgen data_Sc2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19848940 _cell_length_b 3.19848940 _cell_length_c 6.35424378 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuRu _chemical_formula_sum 'Sc2 Cu1 Ru1' _cell_volume 65.00603878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74142298 1 Sc Sc1 1 0.00000000 0.00000000 0.25857677 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999990 1 " TiCr2,agm003201992,0.2535412894966807,345.126606310837,318.0084791956327,0.0208129379785116,"# generated using pymatgen data_TiCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79255770 _cell_length_b 4.79255770 _cell_length_c 4.79255770 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCr2 _chemical_formula_sum 'Ti2 Cr4' _cell_volume 77.83717275 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Cr Cr2 1 -0.62500000 1.37500000 -0.12500000 1 Cr Cr3 1 -0.62500000 1.87500000 -0.62500000 1 Cr Cr4 1 -0.62500000 1.37500000 -0.62500000 1 Cr Cr5 1 -0.12500000 1.37500000 -0.62500000 1 " HTi,agm001416705,0.6536903604572601,449.3666338001207,241.99270521055607,7.344839973734269,"# generated using pymatgen data_TiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76249924 _cell_length_b 2.76249924 _cell_length_c 4.70699759 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiH _chemical_formula_sum 'Ti2 H2' _cell_volume 35.92099091 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75116431 1 Ti Ti1 1 0.50000000 0.00000000 0.24883593 1 H H2 1 0.00000000 0.50000000 0.17598244 1 H H3 1 0.50000000 0.00000000 0.82401779 1 " LiSiNiRh,agm001305861,0.1715350252816261,341.5080649743915,274.37684744424894,4.702106299973869e-07,"# generated using pymatgen data_LiSiNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96699604 _cell_length_b 3.96699604 _cell_length_c 3.96699604 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiNiRh _chemical_formula_sum 'Li1 Si1 Ni1 Rh1' _cell_volume 44.14385961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " H5PdBa2,agm002216066,0.3821892115263354,931.3301388923678,344.84436520006017,1.123002622776861,"# generated using pymatgen data_Ba2H5Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67421476 _cell_length_b 5.67421476 _cell_length_c 5.67421476 _cell_angle_alpha 88.07649448 _cell_angle_beta 58.88331899 _cell_angle_gamma 58.88331899 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2H5Pd _chemical_formula_sum 'Ba2 H5 Pd1' _cell_volume 126.92401714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.74885272 0.24885272 1 Ba Ba1 1 0.50000000 0.24885272 0.74885272 1 H H2 1 0.56822920 0.22210281 0.22210281 1 H H3 1 0.00000000 0.22210288 0.79033208 1 H H4 1 0.00000000 0.79033201 0.22210281 1 H H5 1 0.43177080 0.79033208 0.79033208 1 H H6 1 0.00000000 0.76375399 0.76375399 1 Pd Pd7 1 0.00000000 0.99066520 0.99066520 1 " VNbW,agm001271465,0.5430119612744195,256.1914703001958,200.0697561826079,3.395236045031785,"# generated using pymatgen data_NbVW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41286695 _cell_length_b 4.41286541 _cell_length_c 2.73968873 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVW _chemical_formula_sum 'Nb1 V1 W1' _cell_volume 46.20333446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66858487 1 V V1 1 0.66666672 0.33333345 0.32965848 1 W W2 1 0.33333351 0.66666701 0.00175649 1 " VFeTa2,agm001100311,0.2504989524394124,285.2499639540809,241.18500585085377,0.0132339204221256,"# generated using pymatgen data_Ta2VFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32606601 _cell_length_b 4.32606601 _cell_length_c 4.32606601 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VFe _chemical_formula_sum 'Ta2 V1 Fe1' _cell_volume 57.24854160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 " LiP2Ni2Y,agm002158625,0.4444987933415904,278.07724190265736,216.3087422013616,1.605903405343127,"# generated using pymatgen data_LiY(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85914439 _cell_length_b 3.85914304 _cell_length_c 6.28212748 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY(NiP)2 _chemical_formula_sum 'Li1 Y1 Ni2 P2' _cell_volume 81.02503545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999988 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.66666672 0.33333345 0.65970384 1 Ni Ni3 1 0.33333351 0.66666701 0.34029591 1 P P4 1 0.66666672 0.33333345 0.28468856 1 P P5 1 0.33333351 0.66666701 0.71531119 1 " MgScRhPt,agm001302176,0.1452336981651619,242.0617192678305,189.51496531924985,8.363529163748752e-13,"# generated using pymatgen data_MgScPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46662217 _cell_length_b 4.46662217 _cell_length_c 4.46662217 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScPtRh _chemical_formula_sum 'Mg1 Sc1 Pt1 Rh1' _cell_volume 63.01191121 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 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 " AlZr2Mo,agm003169277,0.5838399787689046,207.48006736431043,173.75276782594517,3.7572358194134488,"# generated using pymatgen data_Zr2AlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40589934 _cell_length_b 3.40589934 _cell_length_c 6.39740632 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlMo _chemical_formula_sum 'Zr2 Al1 Mo1' _cell_volume 74.21087514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73843726 1 Zr Zr1 1 0.00000000 0.00000000 0.26156274 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000000 1 " Ta2V2,subst441049,1.3069141847432724,199.2778274066558,162.86356002867026,17.75002014224314,"# generated using pymatgen data_TaV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17345752 _cell_length_b 4.54241041 _cell_length_c 4.29265416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV _chemical_formula_sum 'Ta2 V2' _cell_volume 61.87923857 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 1 V V1 1 0.00000000 0.50000000 0.50000000 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.50000000 0.50000000 0.00000000 1 " HVAs,agm001265690,0.2166305042644365,531.877638645947,365.48373784680393,0.0014512735261306,"# generated using pymatgen data_VAsH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28214437 _cell_length_b 3.28214323 _cell_length_c 3.31227118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAsH _chemical_formula_sum 'V1 As1 H1' _cell_volume 30.90093899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 0.66666672 0.33333345 0.50000020 1 H H2 1 0.33333351 0.66666701 0.00000000 1 " CAlV2,agm002139844,0.2239800697094998,522.9255333175787,421.61724458468393,0.0033657551720141,"# generated using pymatgen data_AlV2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87705552 _cell_length_b 2.87705451 _cell_length_c 13.03508119 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2C _chemical_formula_sum 'Al2 V4 C2' _cell_volume 93.44168354 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66666672 0.33333345 0.25000000 1 Al Al1 1 0.33333351 0.66666701 0.75000000 1 V V2 1 0.66666672 0.33333345 0.91473619 1 V V3 1 0.33333351 0.66666701 0.41473619 1 V V4 1 0.33333351 0.66666701 0.08526381 1 V V5 1 0.66666672 0.33333345 0.58526378 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.50000000 1 " ZrRhPd2,agm001234055,0.2307889168167338,211.1184118443068,197.68339042040637,0.0027986285684756,"# generated using pymatgen data_ZrPd2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91026396 _cell_length_b 3.91026396 _cell_length_c 4.01715885 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPd2Rh _chemical_formula_sum 'Zr1 Pd2 Rh1' _cell_volume 61.42301864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Pd Pd2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000010 1 " HfTaOs2,agm002154359,1.0790944920315064,157.92273172289978,145.0611878568533,12.040138930951755,"# generated using pymatgen data_HfTaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50508986 _cell_length_b 4.50508986 _cell_length_c 4.50508986 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaOs2 _chemical_formula_sum 'Hf1 Ta1 Os2' _cell_volume 64.65399654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " BeTi2W,agm001116143,0.7205832450896335,289.4595725811976,215.2805231074184,8.368224303153575,"# generated using pymatgen data_Ti2BeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13301271 _cell_length_b 3.13301271 _cell_length_c 5.78693765 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2BeW _chemical_formula_sum 'Ti2 Be1 W1' _cell_volume 56.80324123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75946557 1 Ti Ti1 1 0.00000000 0.00000000 0.24053422 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999989 1 " MgScSn2,agm001214651,0.5288817081459694,176.17688562103226,145.96781492433243,2.2502551085860523,"# generated using pymatgen data_MgScSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59956014 _cell_length_b 4.59956014 _cell_length_c 4.18864924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScSn2 _chemical_formula_sum 'Mg1 Sc1 Sn2' _cell_volume 88.61486838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999989 1 Sc Sc1 1 0.00000000 0.00000000 0.49999989 1 Sn Sn2 1 0.00000000 0.50000000 0.00000000 1 Sn Sn3 1 0.50000000 0.00000000 0.00000000 1 " CAl2Ga,agm002139796,0.5609469819665163,334.63515118082705,195.33083570420368,3.7185410986725342,"# generated using pymatgen data_Al2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06008786 _cell_length_b 3.06008679 _cell_length_c 13.14617417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2GaC _chemical_formula_sum 'Al4 Ga2 C2' _cell_volume 106.60991638 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.42084219 1 Al Al1 1 0.66666672 0.33333345 0.57915790 1 Al Al2 1 0.66666672 0.33333345 0.92084224 1 Al Al3 1 0.33333351 0.66666701 0.07915786 1 Ga Ga4 1 0.33333351 0.66666701 0.75000007 1 Ga Ga5 1 0.66666672 0.33333345 0.25000002 1 C C6 1 0.00000000 0.00000000 0.50000005 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " ScRu2Lu,agm001224049,0.4355768662753329,196.2333700130677,176.32276989301465,1.1834950703975249,"# generated using pymatgen data_LuScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56813813 _cell_length_b 4.56813813 _cell_length_c 3.22595519 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuScRu2 _chemical_formula_sum 'Lu1 Sc1 Ru2' _cell_volume 67.31886498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Sc Sc1 1 0.00000000 0.00000000 0.49999972 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " RhTa2Pt,agm003186674,0.4531974712687064,185.5622348060496,169.65293835029925,1.3775246316065974,"# generated using pymatgen data_Ta2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96970856 _cell_length_b 3.96970856 _cell_length_c 3.95651721 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2PtRh _chemical_formula_sum 'Ta2 Pt1 Rh1' _cell_volume 62.34911682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt2 1 0.50000000 0.50000000 0.49999980 1 Rh Rh3 1 0.00000000 0.00000000 0.49999980 1 " Zn3Rh,agm001280758,0.3411336355328851,187.83087668823677,158.8900082356037,0.2363750888238492,"# generated using pymatgen data_Zn3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74525290 _cell_length_b 4.74525290 _cell_length_c 4.74525290 _cell_angle_alpha 65.97702703 _cell_angle_beta 45.28736362 _cell_angle_gamma 45.28736362 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Rh _chemical_formula_sum 'Zn3 Rh1' _cell_volume 53.13801759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000005 -0.24999995 1 Zn Zn1 1 -0.50000000 0.75000005 0.25000005 1 Zn Zn2 1 0.00000000 0.50000005 0.50000005 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " VNiOs2,agm001230325,0.5008815608128647,249.4620998551222,224.68085680031064,2.808234129072073,"# generated using pymatgen data_VNiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75173940 _cell_length_b 3.75173940 _cell_length_c 3.60923709 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNiOs2 _chemical_formula_sum 'V1 Ni1 Os2' _cell_volume 50.80199188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.50000000 1 Os Os2 1 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 " Nb2TcRu,agm001216900,0.977390956219577,204.0917913394825,185.28031845319936,13.170464567874127,"# generated using pymatgen data_Nb2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44958179 _cell_length_b 4.44958179 _cell_length_c 3.14633488 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcRu _chemical_formula_sum 'Nb2 Tc1 Ru1' _cell_volume 62.29358630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc2 1 0.50000000 0.50000000 0.49999972 1 Ru Ru3 1 0.00000000 0.00000000 0.49999972 1 " VNi,agm002030005,0.372412808372775,310.54245833280584,285.2663898613858,0.7861761776534238,"# generated using pymatgen data_VNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48770809 _cell_length_b 2.48770809 _cell_length_c 3.68920145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNi _chemical_formula_sum 'V1 Ni1' _cell_volume 22.83132989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.49999993 1 " Al4Cu2Tc,agm003457399,0.6374551638220919,225.004480724104,177.48996509375178,5.003167454197643,"# generated using pymatgen data_Al4Cu2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13719158 _cell_length_b 5.13719158 _cell_length_c 5.13719158 _cell_angle_alpha 100.79746034 _cell_angle_beta 66.02543154 _cell_angle_gamma 66.02543154 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4Cu2Tc _chemical_formula_sum 'Al4 Cu2 Tc1' _cell_volume 102.61045439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000017 -0.50000017 1 Al Al1 1 -0.50000000 0.50000017 0.50000017 1 Al Al2 1 0.50000000 0.00000017 0.00000017 1 Al Al3 1 0.00000000 0.50000017 0.00000017 1 Cu Cu4 1 0.50000000 0.00000000 -0.50000000 1 Cu Cu5 1 -0.50000000 0.50000000 0.00000000 1 Tc Tc6 1 0.00000000 0.00000000 0.00000000 1 " Rh6PdPt,agm003771496,0.3900558391194538,244.04531579426228,230.7811968906367,0.8481865365220352,"# generated using pymatgen data_PdPtRh6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81009760 _cell_length_b 3.81009760 _cell_length_c 7.61963892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPtRh6 _chemical_formula_sum 'Pd1 Pt1 Rh6' _cell_volume 110.61310719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Pt Pt1 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 0.25104303 1 Rh Rh5 1 0.50000000 0.00000000 0.74895712 1 Rh Rh6 1 0.00000000 0.50000000 0.25104303 1 Rh Rh7 1 0.00000000 0.50000000 0.74895712 1 " NGaZr2,agm005117561,0.4400385536884178,315.58872272088627,192.9905191685967,1.3663883937188734,"# generated using pymatgen data_Zr2GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25632027 _cell_length_b 7.25632038 _cell_length_c 7.25632027 _cell_angle_alpha 25.67691172 _cell_angle_beta 25.67690609 _cell_angle_gamma 25.67691172 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GaN _chemical_formula_sum 'Zr2 Ga1 N1' _cell_volume 63.16143444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94015751 0.94015751 0.94015751 1 Zr Zr1 1 0.72655989 0.72655989 0.72655989 1 Ga Ga2 1 0.50075366 0.50075366 0.50075366 1 N N3 1 0.33251476 0.33251476 0.33251476 1 " ScRuRhIn,agm001312505,0.2867621909764897,226.10549758461096,200.37011169420296,0.061269585806785,"# generated using pymatgen data_ScInRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49743404 _cell_length_b 4.49743404 _cell_length_c 4.49743404 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScInRuRh _chemical_formula_sum 'Sc1 In1 Ru1 Rh1' _cell_volume 64.32494290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " Ti2MoRe,agm001116544,0.7336348779052253,247.4835428176979,207.9782033872929,8.409328059897984,"# generated using pymatgen data_Ti2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08699705 _cell_length_b 3.08699705 _cell_length_c 6.28479260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReMo _chemical_formula_sum 'Ti2 Re1 Mo1' _cell_volume 59.89125024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75663218 1 Ti Ti1 1 0.00000000 0.00000000 0.24336802 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.50000010 1 " Sc2CuZr,agm003192184,0.6001278771706681,197.41377023179217,171.74553150244384,4.043898055025959,"# generated using pymatgen data_ZrSc2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16582382 _cell_length_b 3.16582382 _cell_length_c 7.82065171 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Cu _chemical_formula_sum 'Zr1 Sc2 Cu1' _cell_volume 78.38201590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.71151070 1 Sc Sc2 1 0.00000000 0.00000000 0.28848922 1 Cu Cu3 1 0.50000000 0.50000000 0.49999992 1 " RuOs3,agm002181201,0.4458656965765153,255.26178096841903,240.76836533691525,1.8091924609373096,"# generated using pymatgen data_Os3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43070703 _cell_length_b 5.43070513 _cell_length_c 4.30096248 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os3Ru _chemical_formula_sum 'Os6 Ru2' _cell_volume 109.85221851 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.83346755 0.16653249 0.74999968 1 Os Os1 1 0.33306495 0.16653249 0.74999968 1 Os Os2 1 0.83346768 0.66693537 0.74999968 1 Os Os3 1 0.16653269 0.83346797 0.24999994 1 Os Os4 1 0.66693529 0.83346797 0.24999994 1 Os Os5 1 0.16653255 0.33306510 0.24999994 1 Ru Ru6 1 0.66666672 0.33333345 0.24999994 1 Ru Ru7 1 0.33333351 0.66666701 0.74999968 1 " Nb5Tc,agm003299314,0.5549129087067539,238.8450299001976,211.70636146237547,3.865255130914053,"# generated using pymatgen data_Nb5Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21332911 _cell_length_b 3.21332911 _cell_length_c 9.80860357 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5Tc _chemical_formula_sum 'Nb5 Tc1' _cell_volume 101.27857906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65829894 1 Nb Nb1 1 0.50000000 0.50000000 0.83164479 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.50000000 0.50000000 0.16835541 1 Nb Nb4 1 0.00000000 0.00000000 0.34170126 1 Tc Tc5 1 0.50000000 0.50000000 0.50000010 1 " LiAl2Sr,agm003169074,0.5811665678383199,197.7228065179638,125.52078728236118,2.68448453794429,"# generated using pymatgen data_SrLiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12605044 _cell_length_b 6.12605024 _cell_length_c 6.12605044 _cell_angle_alpha 43.00650164 _cell_angle_beta 43.00650901 _cell_angle_gamma 43.00650164 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiAl2 _chemical_formula_sum 'Sr1 Li1 Al2' _cell_volume 96.94835658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.74733862 0.74733862 0.74733862 1 Li Li1 1 0.54874081 0.54874081 0.54874081 1 Al Al2 1 0.95258261 0.95258261 0.95258261 1 Al Al3 1 0.25227949 0.25227949 0.25227949 1 " TiV4Nb,agm001186376,1.822297377093281,180.1240721775308,104.22491225440857,16.93572463157128,"# generated using pymatgen data_TiNbV4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97471198 _cell_length_b 4.97471198 _cell_length_c 4.97471198 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbV4 _chemical_formula_sum 'Ti1 Nb1 V4' _cell_volume 87.05401913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 -0.87561800 1.62520600 -0.37479400 1 V V3 1 -0.37479400 1.12438200 -0.37479400 1 V V4 1 -0.37479400 1.62520600 -0.87561800 1 V V5 1 -0.37479400 1.62520600 -0.37479400 1 " NAlSc3,agm002164196,0.1637393991215072,404.0725363092808,345.7921665631661,4.49435892896037e-08,"# generated using pymatgen data_Sc3AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37086933 _cell_length_b 4.37086933 _cell_length_c 4.37086933 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3AlN _chemical_formula_sum 'Sc3 Al1 N1' _cell_volume 83.50326743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.00000000 1 Sc Sc1 1 0.50000000 0.00000000 0.50000000 1 Sc Sc2 1 0.00000000 0.50000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " LiBePt2,agm002694812,0.1583444230910829,367.6428657679028,216.52051525249925,2.9975309224417863e-09,"# generated using pymatgen data_LiBePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01670499 _cell_length_b 4.01670499 _cell_length_c 4.01670499 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBePt2 _chemical_formula_sum 'Li1 Be1 Pt2' _cell_volume 45.82419133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.50000000 0.50000000 0.50000000 1 Pt Pt2 1 0.75000000 0.75000000 0.75000000 1 Pt Pt3 1 0.25000000 0.25000000 0.25000000 1 " AlScGa,agm001267627,0.5030558297322961,215.27848841117236,122.37488359247538,1.5630242997353108,"# generated using pymatgen data_ScAlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33165148 _cell_length_b 4.33164996 _cell_length_c 3.22042260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlGa _chemical_formula_sum 'Sc1 Al1 Ga1' _cell_volume 52.32994857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.33333351 0.66666701 0.00000000 1 " VNb2Ru,agm001230283,0.3337530361236179,288.84558842889624,264.5464673821425,0.3316759370594174,"# generated using pymatgen data_Nb2VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42622338 _cell_length_b 4.42622338 _cell_length_c 3.12223142 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VRu _chemical_formula_sum 'Nb2 V1 Ru1' _cell_volume 61.16905141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V2 1 0.50000000 0.50000000 0.50000028 1 Ru Ru3 1 0.00000000 0.00000000 0.50000028 1 " Al2La,agm003203539,0.6610361846577553,197.1473427204,144.38205923754234,4.505564446527823,"# generated using pymatgen data_LaAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35155427 _cell_length_b 8.35155427 _cell_length_c 8.35155427 _cell_angle_alpha 43.51275747 _cell_angle_beta 30.38902976 _cell_angle_gamma 30.38902976 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl2 _chemical_formula_sum 'La2 Al4' _cell_volume 148.65951434 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000008 0.25000008 1 La La1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.16728794 -0.33271206 1 Al Al3 1 0.00000000 0.58271225 0.58271225 1 Al Al4 1 0.50000000 0.33271220 -0.16728780 1 Al Al5 1 0.00000000 0.41728803 0.41728803 1 " Nb2Pd,agm003295650,0.5210508125129482,223.72424461740485,188.49214015250837,2.7482741643152613,"# generated using pymatgen data_Nb2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28189249 _cell_length_b 3.28189249 _cell_length_c 9.24487125 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Pd _chemical_formula_sum 'Nb4 Pd2' _cell_volume 99.57482836 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23364059 1 Nb Nb1 1 0.00000000 0.50000000 0.41559203 1 Nb Nb2 1 0.50000000 0.00000000 0.58440811 1 Nb Nb3 1 0.00000000 0.50000000 0.76635951 1 Pd Pd4 1 0.50000000 0.00000000 0.91549739 1 Pd Pd5 1 0.00000000 0.50000000 0.08450276 1 " CNb2,agm003160833,0.3825465716832585,390.9327832708199,264.8919831071088,0.8674155201027848,"# generated using pymatgen data_Nb2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11214090 _cell_length_b 3.11213982 _cell_length_c 4.94904162 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2C _chemical_formula_sum 'Nb2 C1' _cell_volume 41.51165408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75010819 1 Nb Nb1 1 0.33333351 0.66666701 0.24989206 1 C C2 1 0.00000000 0.00000000 0.00000000 1 " SiPd,agm002187921,0.2849137754652669,273.17497551838903,196.1206315843841,0.0559293477428558,"# generated using pymatgen data_SiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34778616 _cell_length_b 3.34778616 _cell_length_c 4.98284492 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPd _chemical_formula_sum 'Si2 Pd2' _cell_volume 55.84609245 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.84177083 1 Si Si1 1 0.00000000 0.50000000 0.15822944 1 Pd Pd2 1 0.50000000 0.00000000 0.33435837 1 Pd Pd3 1 0.00000000 0.50000000 0.66564183 1 " Sc6ZrIn,agm003772248,0.3852144500576213,218.72725641315145,199.64914607919465,0.6807450636163949,"# generated using pymatgen data_ZrSc6In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48372854 _cell_length_b 4.48372854 _cell_length_c 9.03825964 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc6In _chemical_formula_sum 'Zr1 Sc6 In1' _cell_volume 181.70355960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.50000000 0.49999990 1 Sc Sc3 1 0.50000000 0.00000000 0.25308293 1 Sc Sc4 1 0.50000000 0.00000000 0.74691687 1 Sc Sc5 1 0.00000000 0.50000000 0.25308293 1 Sc Sc6 1 0.00000000 0.50000000 0.74691687 1 In In7 1 0.00000000 0.00000000 0.00000000 1 " SiV6Tc,agm003763768,0.493974691962334,322.18646738393846,293.7507575594404,3.470989118700742,"# generated using pymatgen data_V6SiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69549362 _cell_length_b 4.69549362 _cell_length_c 4.69549362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6SiTc _chemical_formula_sum 'V6 Si1 Tc1' _cell_volume 103.52464828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24973690 0.50000000 0.00000000 1 V V1 1 0.50000000 0.00000000 0.75026310 1 V V2 1 0.00000000 0.75026310 0.50000000 1 V V3 1 0.50000000 0.00000000 0.24973690 1 V V4 1 0.75026310 0.50000000 0.00000000 1 V V5 1 0.00000000 0.24973690 0.50000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 Tc Tc7 1 0.50000000 0.50000000 0.50000000 1 " AlTi2Ru3,agm003435730,0.2045553978082624,311.84330972800285,277.41747789922834,0.0002782528271791,"# generated using pymatgen data_Ti2AlRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03096036 _cell_length_b 3.03096036 _cell_length_c 9.03626577 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlRu3 _chemical_formula_sum 'Ti2 Al1 Ru3' _cell_volume 83.01364974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82837007 1 Ti Ti1 1 0.50000000 0.50000000 0.17163006 1 Al Al2 1 0.50000000 0.50000000 0.50000007 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.66543479 1 Ru Ru5 1 0.00000000 0.00000000 0.33456538 1 " Nb5Pt2Rh,subst440283,0.6000517088036681,192.8947700314725,150.83651661629415,3.5583816419937535,"# generated using pymatgen data_Nb5Pt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91715552 _cell_length_b 2.83538665 _cell_length_c 11.74710871 _cell_angle_alpha 89.99690820 _cell_angle_beta 90.00006404 _cell_angle_gamma 90.00000053 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5Pt2Rh _chemical_formula_sum 'Nb5 Pt2 Rh1' _cell_volume 130.47103021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000089 0.49997347 0.11407140 1 Nb Nb1 1 0.49999911 0.50002953 0.88592860 1 Nb Nb2 1 0.00000000 0.99999700 0.50000000 1 Nb Nb3 1 0.49999807 0.50013884 0.63880426 1 Nb Nb4 1 0.50000193 0.49985816 0.36119674 1 Pt Pt5 1 1.00000179 0.99992365 0.24147356 1 Pt Pt6 1 -0.00000179 0.00007835 0.75852544 1 Rh Rh7 1 1.00000000 0.00000100 1.00000000 1 " HTi3Au,agm002494453,0.6544319454909622,302.0571856881135,202.1517082985885,6.146282606062371,"# generated using pymatgen data_Ti3HAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04112737 _cell_length_b 4.04112737 _cell_length_c 4.04112737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3HAu _chemical_formula_sum 'Ti3 H1 Au1' _cell_volume 65.99448083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 0.50000000 0.50000000 0.50000000 1 " Sc2Y,agm003158376,0.5826718685385827,181.64897437767968,159.082502079445,3.414551772222422,"# generated using pymatgen data_YSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.36237076 _cell_length_b 7.36237076 _cell_length_c 7.36237076 _cell_angle_alpha 37.37617657 _cell_angle_beta 26.19024209 _cell_angle_gamma 26.19024209 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc2 _chemical_formula_sum 'Y1 Sc2' _cell_volume 77.62266559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.32772601 0.32772601 1 Sc Sc2 1 0.00000000 0.67227396 0.67227396 1 " V2MoW,agm001146233,0.3463998125441972,303.61371508953425,256.925451956598,0.4288802760177322,"# generated using pymatgen data_V2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04186194 _cell_length_b 3.04186194 _cell_length_c 6.08878858 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoW _chemical_formula_sum 'V2 Mo1 W1' _cell_volume 56.33909827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75163771 1 V V1 1 0.00000000 0.00000000 0.24836224 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999995 1 " HMoOsTc2,subst651040,1.1141673140461656,266.34458631244814,199.2875058002426,17.59652230026216,"# generated using pymatgen data_Tc2MoHOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88604383 _cell_length_b 3.88604383 _cell_length_c 3.92552680 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoHOs _chemical_formula_sum 'Tc2 Mo1 H1 Os1' _cell_volume 59.28070174 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.50000000 1 Os Os2 1 0.50000000 0.50000000 0.50000000 1 Tc Tc3 1 0.00000000 0.50000000 0.00000000 1 Tc Tc4 1 0.50000000 0.00000000 0.00000000 1 " NiCuZn2,agm003177992,0.2322974202811632,216.73776585525712,194.4001632479232,0.0030994630227531,"# generated using pymatgen data_Zn2CuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47743679 _cell_length_b 4.47743679 _cell_length_c 4.47743679 _cell_angle_alpha 69.61506349 _cell_angle_beta 47.61082883 _cell_angle_gamma 47.61082883 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CuNi _chemical_formula_sum 'Zn2 Cu1 Ni1' _cell_volume 48.02876684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.50000000 0.24999995 0.74999995 1 Cu Cu2 1 0.00000000 0.50000000 0.50000000 1 Ni Ni3 1 0.50000000 0.74999995 0.24999995 1 " ScMo,agm003186119,0.3070806505963261,266.0242839156832,234.43914544092567,0.1431124975608351,"# generated using pymatgen data_ScMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18468105 _cell_length_b 3.18468105 _cell_length_c 7.46708025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMo _chemical_formula_sum 'Sc2 Mo2' _cell_volume 75.73257173 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32735363 1 Sc Sc1 1 0.00000000 0.50000000 0.67264646 1 Mo Mo2 1 0.50000000 0.00000000 0.90667296 1 Mo Mo3 1 0.00000000 0.50000000 0.09332717 1 " AlGaRuPt,agm001295719,0.23729401187654,216.9050882470013,169.8409635090297,0.0039358106423382,"# generated using pymatgen data_AlGaRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25954231 _cell_length_b 4.25954231 _cell_length_c 4.25954231 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaRuPt _chemical_formula_sum 'Al1 Ga1 Ru1 Pt1' _cell_volume 54.64794217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " V2MoRe,agm002747440,0.2512097453770455,331.1463951338674,301.2036257748126,0.0172292512991071,"# generated using pymatgen data_V2ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27183428 _cell_length_b 4.27183428 _cell_length_c 4.27183428 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2ReMo _chemical_formula_sum 'V2 Re1 Mo1' _cell_volume 55.12240948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " B6K,agm003258541,0.7365195547179325,882.1114477738297,744.2058028864769,30.365010088841014,"# generated using pymatgen data_KB6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20396631 _cell_length_b 4.20396631 _cell_length_c 4.20396631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KB6 _chemical_formula_sum 'K1 B6' _cell_volume 74.29809537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 B B1 1 0.69910830 0.00000000 0.00000000 1 B B2 1 0.30089170 0.00000000 0.00000000 1 B B3 1 0.00000000 0.00000000 0.69910830 1 B B4 1 0.00000000 0.00000000 0.30089170 1 B B5 1 0.00000000 0.30089170 0.00000000 1 B B6 1 0.00000000 0.69910830 0.00000000 1 " Zr,agm002194155,0.7487154701572061,172.22138966962078,148.23977444745788,6.278108125986615,"# generated using pymatgen data_Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18746399 _cell_length_b 3.18746287 _cell_length_c 5.10518576 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr _chemical_formula_sum Zr2 _cell_volume 44.91925578 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000009 1 Zr Zr1 1 0.66666672 0.33333345 0.75000022 1 " LiZrRh2,agm002692426,0.2101981723616345,236.93000694859523,190.37402114168256,0.0003780012127253,"# generated using pymatgen data_LiZrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37308794 _cell_length_b 4.37308794 _cell_length_c 4.37308794 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrRh2 _chemical_formula_sum 'Li1 Zr1 Rh2' _cell_volume 59.13568541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 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 " ZrRhPt2,agm001234056,0.2300577893000744,200.42343204351332,183.38803386834783,0.0024488747890671,"# generated using pymatgen data_ZrPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92863435 _cell_length_b 3.92863435 _cell_length_c 4.02588769 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPt2Rh _chemical_formula_sum 'Zr1 Pt2 Rh1' _cell_volume 62.13622640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000020 1 Pt Pt1 1 0.00000000 0.50000000 0.00000000 1 Pt Pt2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000020 1 " Ti2TcPd,agm001116342,0.3881375770909193,253.90556277706935,207.9293286304872,0.7431322271793188,"# generated using pymatgen data_Ti2TcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11440473 _cell_length_b 3.11440473 _cell_length_c 6.11011014 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcPd _chemical_formula_sum 'Ti2 Tc1 Pd1' _cell_volume 59.26511593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76301112 1 Ti Ti1 1 0.00000000 0.00000000 0.23698903 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000010 1 " Be2NiNb2,agm003404954,0.5447472475407029,340.6271363331559,246.41868550793856,4.233279604184814,"# generated using pymatgen data_Be2Nb2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80036464 _cell_length_b 4.80036464 _cell_length_c 4.80036464 _cell_angle_alpha 59.59144593 _cell_angle_beta 74.76318071 _cell_angle_gamma 40.83053362 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Nb2Ni _chemical_formula_sum 'Be2 Nb2 Ni1' _cell_volume 60.94206590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 0.77886800 0.72113205 1 Be Be1 1 0.50000000 0.22113207 0.27886793 1 Nb Nb2 1 0.78640059 0.50000000 0.28640059 1 Nb Nb3 1 0.21359945 0.50000000 0.71359945 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 " AlScZnY,agm001318475,0.2572550791547857,221.0532006170648,171.7654258466528,0.0138239717891841,"# generated using pymatgen data_YScAlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86879037 _cell_length_b 4.86879037 _cell_length_c 4.86879037 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScAlZn _chemical_formula_sum 'Y1 Sc1 Al1 Zn1' _cell_volume 81.61091170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn3 1 -0.25000000 0.75000000 -0.25000000 1 " VMoTcW,agm001391185,0.3379479159597302,294.8658591498029,272.91461952171005,0.3774193303812013,"# generated using pymatgen data_VTcMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34518760 _cell_length_b 4.34518760 _cell_length_c 4.34518760 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcMoW _chemical_formula_sum 'V1 Tc1 Mo1 W1' _cell_volume 58.01103270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 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 " BeTcHf2,agm001149485,0.4055479053735691,312.5477734230167,221.25385475341923,1.021437510677032,"# generated using pymatgen data_Hf2BeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23547782 _cell_length_b 3.23547782 _cell_length_c 6.13558543 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2BeTc _chemical_formula_sum 'Hf2 Be1 Tc1' _cell_volume 64.22925175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75317189 1 Hf Hf1 1 0.00000000 0.00000000 0.24682816 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.50000000 0.50000005 1 " Al2CoRu,agm002633560,0.1491256665658596,316.84431297820163,276.4676564087174,2.2350888864597828e-11,"# generated using pymatgen data_Al2CoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11088319 _cell_length_b 4.11088319 _cell_length_c 4.11088319 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoRu _chemical_formula_sum 'Al2 Co1 Ru1' _cell_volume 49.12362536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 "