pretty_formula,material_id,lambda,w2,wlog,tcad,cif TiNbTaOs,agm001294076,0.4269292627527555,262.4902511621712,227.7400801548007,1.382158446378796,"# generated using pymatgen data_TaTiNbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47446433 _cell_length_b 4.47446433 _cell_length_c 4.47446433 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNbOs _chemical_formula_sum 'Ta1 Ti1 Nb1 Os1' _cell_volume 63.34438923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Nb Nb2 1 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " Ti2GaRe,agm001228174,0.1931042819294412,300.5940117014045,254.79145912870317,4.8651890420033e-05,"# generated using pymatgen data_Ti2GaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29677076 _cell_length_b 4.29677076 _cell_length_c 3.21706961 _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 59.39430799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga2 1 0.00000000 0.00000000 0.49999987 1 Re Re3 1 0.50000000 0.50000000 0.49999987 1 " Li4P2Sc,agm002284660,0.264293748645502,373.49214506696126,299.6680248537531,0.0347001345275434,"# generated using pymatgen data_Li4ScP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49256450 _cell_length_b 7.49256425 _cell_length_c 7.49256450 _cell_angle_alpha 30.95404304 _cell_angle_beta 30.95405394 _cell_angle_gamma 30.95404304 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4ScP2 _chemical_formula_sum 'Li4 Sc1 P2' _cell_volume 98.70970396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.57740489 0.57740489 0.57740489 1 Li Li1 1 0.86121588 0.86121588 0.86121588 1 Li Li2 1 0.42259504 0.42259504 0.42259504 1 Li Li3 1 0.13878408 0.13878408 0.13878408 1 Sc Sc4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 0.25928517 0.25928517 0.25928517 1 P P6 1 0.74071479 0.74071479 0.74071479 1 " TiNbTaPt,agm001290934,0.248392353687972,240.4876395410228,207.1336345542494,0.0100112886492549,"# generated using pymatgen data_TaTiNbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50059216 _cell_length_b 4.50059216 _cell_length_c 4.50059216 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiNbPt _chemical_formula_sum 'Ta1 Ti1 Nb1 Pt1' _cell_volume 64.46054593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " AlSiFe2,agm002633938,0.1876468198908764,368.5132813904871,339.0603954776782,2.489517989249813e-05,"# generated using pymatgen data_AlFe2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92263157 _cell_length_b 3.92263157 _cell_length_c 3.92263157 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlFe2Si _chemical_formula_sum 'Al1 Fe2 Si1' _cell_volume 42.67932660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 -0.25000000 0.75000000 -0.25000000 1 Fe Fe2 1 -0.75000000 2.25000000 -0.75000000 1 Si Si3 1 -0.50000000 1.50000000 -0.50000000 1 " CrOs3,agm002207319,0.5151745137127033,286.0173033682226,258.11215166186133,3.600248317585699,"# generated using pymatgen data_CrOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37819572 _cell_length_b 5.37819384 _cell_length_c 4.24062127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrOs3 _chemical_formula_sum 'Cr2 Os6' _cell_volume 106.22656103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000025 1 Cr Cr1 1 0.66666672 0.33333345 0.25000013 1 Os Os2 1 0.66086554 0.83043307 0.25000013 1 Os Os3 1 0.16956754 0.83043307 0.25000013 1 Os Os4 1 0.16956739 0.33913478 0.25000013 1 Os Os5 1 0.33913470 0.16956739 0.75000025 1 Os Os6 1 0.83043270 0.16956739 0.75000025 1 Os Os7 1 0.83043284 0.66086568 0.75000025 1 " N2Sc2Hf,agm003400172,0.2286424439545107,464.52449528090114,348.22070387679605,0.0041461487846831,"# generated using pymatgen data_HfSc2N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.07954052 _cell_length_b 8.07954036 _cell_length_c 8.07954052 _cell_angle_alpha 22.78065928 _cell_angle_beta 22.78066806 _cell_angle_gamma 22.78065928 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSc2N2 _chemical_formula_sum 'Hf1 Sc2 N2' _cell_volume 69.38290385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.77203848 0.77203848 0.77203848 1 Sc Sc2 1 0.22796139 0.22796139 0.22796139 1 N N3 1 0.38833805 0.38833805 0.38833805 1 N N4 1 0.61166181 0.61166181 0.61166181 1 " Nb2Ta2Ti4,subst2274005,2.182961629143407,153.2147114346608,98.51969105981672,18.984361973154268,"# generated using pymatgen data_TaTi2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22252405 _cell_length_b 6.49550007 _cell_length_c 6.49552127 _cell_angle_alpha 89.99178714 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Nb _chemical_formula_sum 'Ta2 Ti4 Nb2' _cell_volume 135.96363386 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.12574736 0.87406768 1 Ta Ta1 1 0.25000000 0.87425264 0.12593232 1 Ti Ti2 1 0.75000000 0.12662803 0.37680615 1 Ti Ti3 1 0.25000000 0.87337197 0.62319385 1 Ti Ti4 1 0.75000000 0.62344621 0.87357727 1 Ti Ti5 1 0.25000000 0.37655379 0.12642273 1 Nb Nb6 1 0.75000000 0.62377857 0.37605617 1 Nb Nb7 1 0.25000000 0.37622143 0.62394383 1 " HCr2RhTc,subst517032,0.7398181437133129,309.0590564908254,249.11781097556087,10.286119363795635,"# generated using pymatgen data_Cr2TcHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74270214 _cell_length_b 3.74270214 _cell_length_c 3.73459602 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2TcHRh _chemical_formula_sum 'Cr2 Tc1 H1 Rh1' _cell_volume 52.31354635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh2 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 " RuTaPt2,agm003186682,0.2634205830871137,212.50738283613248,194.3822689232266,0.0215395823302266,"# generated using pymatgen data_TaRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84694526 _cell_length_b 3.84694526 _cell_length_c 4.02427790 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRuPt2 _chemical_formula_sum 'Ta1 Ru1 Pt2' _cell_volume 59.55523979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru1 1 0.50000000 0.50000000 0.50000019 1 Pt Pt2 1 0.00000000 0.50000000 0.00000000 1 Pt Pt3 1 0.50000000 0.00000000 0.00000000 1 " HHf3Pb,agm002492616,1.218799198146601,171.45100050414624,88.26509352913422,8.940671296693555,"# generated using pymatgen data_Hf3HPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42549788 _cell_length_b 4.42549788 _cell_length_c 4.42549788 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3HPb _chemical_formula_sum 'Hf3 H1 Pb1' _cell_volume 86.67351536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 H H3 1 0.00000000 0.00000000 0.00000000 1 Pb Pb4 1 0.50000000 0.50000000 0.50000000 1 " Ti2Zr3Ag,agm003435760,0.8639120047344742,198.0519880625522,173.4946106479462,9.912554135784305,"# generated using pymatgen data_Zr3Ti2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05554434 _cell_length_b 3.05554434 _cell_length_c 12.49409027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ti2Ag _chemical_formula_sum 'Zr3 Ti2 Ag1' _cell_volume 116.64921516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.66990355 1 Zr Zr2 1 0.00000000 0.00000000 0.33009648 1 Ti Ti3 1 0.50000000 0.50000000 0.83154537 1 Ti Ti4 1 0.50000000 0.50000000 0.16845468 1 Ag Ag5 1 0.50000000 0.50000000 0.50000002 1 " GaTc,agm003294242,0.236269435953083,273.35112866642714,244.3088145711785,0.0052539274802719,"# generated using pymatgen data_GaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07897102 _cell_length_b 3.07897102 _cell_length_c 5.91053132 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTc _chemical_formula_sum 'Ga2 Tc2' _cell_volume 56.03220656 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37072365 1 Ga Ga1 1 0.00000000 0.50000000 0.62927625 1 Tc Tc2 1 0.50000000 0.00000000 0.86803060 1 Tc Tc3 1 0.00000000 0.50000000 0.13196930 1 " HLiRh2In,agm001614486,0.5563117074999726,381.2814362534707,235.2501520208961,4.352764506715771,"# generated using pymatgen data_LiInHRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95766025 _cell_length_b 3.95766025 _cell_length_c 3.82603243 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInHRh2 _chemical_formula_sum 'Li1 In1 H1 Rh2' _cell_volume 59.92743148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 In In1 1 0.50000000 0.50000000 0.50000021 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.50000000 0.00000000 1 " Ti2ZnGa,agm001228509,0.3344020243108421,276.66068098593263,235.30747752722357,0.2997917226646801,"# generated using pymatgen data_Ti2ZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95221290 _cell_length_b 3.95221290 _cell_length_c 3.82936626 _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 59.81465048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.50000010 1 Ga Ga3 1 0.00000000 0.00000000 0.50000010 1 " MnHfTa2,agm001146529,0.5615297622316394,198.2298999168969,162.0677348885272,3.085771317586418,"# generated using pymatgen data_HfTa2Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06210826 _cell_length_b 3.06210826 _cell_length_c 7.07763148 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa2Mn _chemical_formula_sum 'Hf1 Ta2 Mn1' _cell_volume 66.36346103 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ta Ta1 1 0.00000000 0.00000000 0.79042459 1 Ta Ta2 1 0.00000000 0.00000000 0.20957532 1 Mn Mn3 1 0.50000000 0.50000000 0.00000000 1 " MoTc2W,subst651119,1.414562077738105,184.69640878939856,146.01884771826946,17.574289241164724,"# generated using pymatgen data_Tc2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09143851 _cell_length_b 3.09143851 _cell_length_c 6.24049598 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoW _chemical_formula_sum 'Tc2 Mo1 W1' _cell_volume 59.64037054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75688191 1 Tc Tc1 1 0.00000000 0.00000000 0.98505525 1 Tc Tc2 1 0.50000000 0.50000000 0.26430945 1 W W3 1 0.00000000 0.00000000 0.49375338 1 " AlZn,agm003162417,0.4365038556249273,255.68025691541263,192.29884719886468,1.307063775074791,"# generated using pymatgen data_AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86179399 _cell_length_b 4.86179399 _cell_length_c 4.86179399 _cell_angle_alpha 69.11713952 _cell_angle_beta 47.29457417 _cell_angle_gamma 47.29457417 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn _chemical_formula_sum 'Al2 Zn2' _cell_volume 60.90521227 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000019 0.25000019 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.50000000 0.25000019 0.75000019 1 Zn Zn3 1 0.00000000 0.50000010 0.50000010 1 " RhPt2,agm003161442,0.4721026908274245,193.7758070531056,171.9571748339938,1.6795968383564852,"# generated using pymatgen data_Pt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10545850 _cell_length_b 6.10545850 _cell_length_c 6.10545850 _cell_angle_alpha 37.02596701 _cell_angle_beta 25.94933422 _cell_angle_gamma 25.94933422 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt2Rh _chemical_formula_sum 'Pt2 Rh1' _cell_volume 43.51604429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33638800 0.33638800 1 Pt Pt1 1 0.00000000 0.66361214 0.66361214 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " TcRh5,agm003204137,0.3939846296317155,264.6784199730845,247.72854426780285,0.9663227001470132,"# generated using pymatgen data_TcRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67362907 _cell_length_b 4.67362744 _cell_length_c 4.30324864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRh5 _chemical_formula_sum 'Tc1 Rh5' _cell_volume 81.40205190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999978 1 Rh Rh1 1 0.33226404 0.33226408 0.00000000 1 Rh Rh2 1 0.00000019 0.66773638 0.00000000 1 Rh Rh3 1 0.66773610 0.00000000 0.00000000 1 Rh Rh4 1 0.66666672 0.33333345 0.49999978 1 Rh Rh5 1 0.33333351 0.66666701 0.49999978 1 " NiMo2Os,agm003183168,0.4265089655883565,245.5533622502508,223.4236552205631,1.3482171375988783,"# generated using pymatgen data_NiMo2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64214148 _cell_length_b 4.64214148 _cell_length_c 4.64214148 _cell_angle_alpha 70.90492159 _cell_angle_beta 48.42741228 _cell_angle_gamma 48.42741228 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMo2Os _chemical_formula_sum 'Ni1 Mo2 Os1' _cell_volume 54.83082462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000025 0.50000025 1 Mo Mo1 1 0.50000000 0.25000010 -0.24999990 1 Mo Mo2 1 -0.50000000 0.75000010 0.25000010 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Al3RhOs2,agm002367586,0.3322047257001227,248.13367799072623,192.2214652899132,0.232491442221468,"# generated using pymatgen data_Al3Os2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98266923 _cell_length_b 2.98266923 _cell_length_c 8.98314056 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Os2Rh _chemical_formula_sum 'Al3 Os2 Rh1' _cell_volume 79.91685497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66785083 1 Al Al2 1 0.00000000 0.00000000 0.33214914 1 Os Os3 1 0.50000000 0.50000000 0.83317030 1 Os Os4 1 0.50000000 0.50000000 0.16682967 1 Rh Rh5 1 0.50000000 0.50000000 0.50000000 1 " AlSc2Cd,agm003186189,0.2253755410729227,249.4175340019273,206.37391534126743,0.0018627572025064,"# generated using pymatgen data_Sc2AlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15451636 _cell_length_b 3.15451636 _cell_length_c 7.99931091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlCd _chemical_formula_sum 'Sc2 Al1 Cd1' _cell_volume 79.60093044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.76291945 1 Sc Sc1 1 0.00000000 0.00000000 0.23708055 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 " TiV2Os,agm003638086,0.3953072510352768,315.9889531772181,275.2511479562323,1.0959722635036098,"# generated using pymatgen data_TiV2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25685380 _cell_length_b 4.25685380 _cell_length_c 4.25685380 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Os _chemical_formula_sum 'Ti1 V2 Os1' _cell_volume 54.54453018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 -0.50000000 1.50000000 -0.50000000 1 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " NbMoTaOs,agm001391432,0.1839412704887463,273.8126102146469,252.2390887396314,8.964131872926442e-06,"# generated using pymatgen data_TaNbMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48513496 _cell_length_b 4.48513496 _cell_length_c 4.48513496 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMoOs _chemical_formula_sum 'Ta1 Nb1 Mo1 Os1' _cell_volume 63.79865876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Os Os3 1 -0.25000000 0.75000000 -0.25000000 1 " Nb2TcOs,agm001216895,0.829134650230408,212.99428465699057,191.03212171040505,10.054317185687545,"# generated using pymatgen data_Nb2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46625352 _cell_length_b 4.46625352 _cell_length_c 3.14648900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcOs _chemical_formula_sum 'Nb2 Tc1 Os1' _cell_volume 62.76433934 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " ZnGa2Ta,agm003637245,0.2708887779149774,198.925071043149,173.07193799700534,0.0273878501484333,"# generated using pymatgen data_TaZnGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13821239 _cell_length_b 5.13821239 _cell_length_c 5.13821239 _cell_angle_alpha 61.50362841 _cell_angle_beta 42.39182416 _cell_angle_gamma 42.39182416 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnGa2 _chemical_formula_sum 'Ta1 Zn1 Ga2' _cell_volume 60.95967262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000029 0.75000029 1 Ga Ga2 1 0.00000000 0.50000021 0.50000021 1 Ga Ga3 1 0.50000000 0.75000029 0.25000029 1 " Mg2CuRh,agm003186451,0.2217263814954804,222.4958972375482,151.46480811435345,0.0009855970462422,"# generated using pymatgen data_Mg2CuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17952104 _cell_length_b 3.17952104 _cell_length_c 5.85152375 _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 59.15512525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75687231 1 Mg Mg1 1 0.00000000 0.00000000 0.24312786 1 Cu Cu2 1 0.50000000 0.50000000 0.50000005 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Ti2TcRh,agm002744852,0.149687917460783,316.3874319724194,292.02868323795406,3.4404932777907056e-11,"# generated using pymatgen data_Ti2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32929223 _cell_length_b 4.32929223 _cell_length_c 4.32929223 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcRh _chemical_formula_sum 'Ti2 Tc1 Rh1' _cell_volume 57.37671873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " H2Sc2Ga,agm002925014,0.3313998042404502,544.1551203181795,227.96681293327728,0.2706295548043678,"# generated using pymatgen data_Sc2GaH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99365543 _cell_length_b 5.99365543 _cell_length_c 5.99365543 _cell_angle_alpha 46.85973967 _cell_angle_beta 32.65940541 _cell_angle_gamma 32.65940541 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GaH2 _chemical_formula_sum 'Sc2 Ga1 H2' _cell_volume 62.47180067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.64927787 0.64927787 1 Sc Sc1 1 0.00000000 0.35072210 0.35072210 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.74999997 0.24999997 1 H H4 1 0.50000000 0.24999997 0.74999997 1 " TiRh,agm002191330,0.6671500907581587,217.5761019653316,180.28400701187115,5.750979408620769,"# generated using pymatgen data_TiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47435659 _cell_length_b 4.47435659 _cell_length_c 2.90362072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 83.29156448 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRh _chemical_formula_sum 'Ti2 Rh2' _cell_volume 57.73211047 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.26676598 0.73323438 0.50000020 1 Ti Ti1 1 0.73323447 0.26676607 0.50000020 1 Rh Rh2 1 0.22580657 0.22580657 0.00000000 1 Rh Rh3 1 0.77419388 0.77419388 0.00000000 1 " Al2RhOs,agm003187142,0.2306878103262059,287.06313578703936,221.9189396018176,0.0031187046384301,"# generated using pymatgen data_Al2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20137122 _cell_length_b 4.20137122 _cell_length_c 3.00724069 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2OsRh _chemical_formula_sum 'Al2 Os1 Rh1' _cell_volume 53.08236967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999972 1 Rh Rh3 1 0.00000000 0.00000000 0.49999972 1 " MgSc3Zr2,agm003438871,0.6279855130359946,194.18816207830224,171.8148311589233,4.627386380140948,"# generated using pymatgen data_MgZr2Sc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19958638 _cell_length_b 3.19958638 _cell_length_c 13.34348145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2Sc3 _chemical_formula_sum 'Mg1 Zr2 Sc3' _cell_volume 136.60192992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 0.83101175 1 Zr Zr2 1 0.50000000 0.50000000 0.16898815 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 Sc Sc4 1 0.00000000 0.00000000 0.67125771 1 Sc Sc5 1 0.00000000 0.00000000 0.32874222 1 " TcRhPt2,agm003165895,0.3922506053441367,235.11953584669365,220.7820677525392,0.839060671956216,"# generated using pymatgen data_TcPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74065911 _cell_length_b 4.74065911 _cell_length_c 4.74065911 _cell_angle_alpha 69.71170660 _cell_angle_beta 47.67214547 _cell_angle_gamma 47.67214547 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPt2Rh _chemical_formula_sum 'Tc1 Pt2 Rh1' _cell_volume 57.11196554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 0.49999990 1 Pt Pt1 1 0.50000000 0.24999995 -0.25000005 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 0.74999995 0.24999995 1 " CMgSc2Zr,agm001615753,0.3315309365612139,351.1871293078208,255.77829316544876,0.3044403865248778,"# generated using pymatgen data_MgZrSc2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53927204 _cell_length_b 4.53927204 _cell_length_c 4.59057489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrSc2C _chemical_formula_sum 'Mg1 Zr1 Sc2 C1' _cell_volume 94.58875269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Sc Sc2 1 0.00000000 0.50000000 0.00000000 1 Sc Sc3 1 0.50000000 0.00000000 0.00000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Zn4NbTc,agm001187914,0.4610890411371909,201.08631967196695,179.80732265246078,1.5810410024828072,"# generated using pymatgen data_NbZn4Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87525965 _cell_length_b 4.87525965 _cell_length_c 4.87525965 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn4Tc _chemical_formula_sum 'Nb1 Zn4 Tc1' _cell_volume 81.93665939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn1 1 -0.87570470 1.62523490 -0.37476510 1 Zn Zn2 1 -0.37476510 1.12429530 -0.37476510 1 Zn Zn3 1 -0.37476510 1.62523490 -0.87570470 1 Zn Zn4 1 -0.37476510 1.62523490 -0.37476510 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 " Ti2TcOs,agm002744847,0.3328133518513238,302.4175920275199,274.8249482963621,0.3369256694679643,"# generated using pymatgen data_Ti2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33449864 _cell_length_b 4.33449864 _cell_length_c 4.33449864 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcOs _chemical_formula_sum 'Ti2 Tc1 Os1' _cell_volume 57.58397151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Ir4Nb6Pd2,subst108492,0.5723959277374153,204.36762765601017,177.83243663254643,3.6039747617535016,"# generated using pymatgen data_Nb3Ir2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82731500 _cell_length_b 4.84363529 _cell_length_c 13.70389389 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ir2Pd _chemical_formula_sum 'Nb6 Ir4 Pd2' _cell_volume 187.66773797 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.97327861 0.75000000 1 Nb Nb1 1 1.00000000 0.33384697 0.91947454 1 Nb Nb2 1 1.00000000 0.66615303 0.41947354 1 Nb Nb3 1 1.00000000 0.66615203 0.08052546 1 Nb Nb4 1 0.00000200 0.02672239 0.25000000 1 Nb Nb5 1 1.00000000 0.33384697 0.58052646 1 Ir Ir6 1 0.50000000 0.83410640 0.91512524 1 Ir Ir7 1 0.50000000 0.83410640 0.58487476 1 Ir Ir8 1 0.50000000 0.16589260 0.08487476 1 Ir Ir9 1 0.50000000 0.16589360 0.41512524 1 Pd Pd10 1 0.50000000 0.48011728 0.75000000 1 Pd Pd11 1 0.50000000 0.51988272 0.25000000 1 " NaGe2Rh2,agm002934408,0.2679216900482263,227.63196637351635,178.50504041495083,0.024629622115503,"# generated using pymatgen data_Na(GeRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92515323 _cell_length_b 5.92515323 _cell_length_c 5.92515323 _cell_angle_alpha 58.52496594 _cell_angle_beta 40.44195694 _cell_angle_gamma 40.44195694 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na(GeRh)2 _chemical_formula_sum 'Na1 Ge2 Rh2' _cell_volume 86.72048699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ge Ge1 1 0.00000000 0.62544693 0.62544693 1 Ge Ge2 1 0.00000000 0.37455307 0.37455307 1 Rh Rh3 1 -0.50000000 0.75000000 0.25000000 1 Rh Rh4 1 0.50000000 0.25000000 -0.25000000 1 " NbMoTaIr,agm001383970,0.966098849200366,174.98438940908235,143.7751889089952,10.08622660801116,"# generated using pymatgen data_TaNbMoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49032378 _cell_length_b 4.49032378 _cell_length_c 4.49032378 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMoIr _chemical_formula_sum 'Ta1 Nb1 Mo1 Ir1' _cell_volume 64.02033966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Nb Nb1 1 0.75000000 0.75000000 0.75000000 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 " NbRhTa2,agm002713727,0.2790648429055236,220.34606946200972,196.21267345283644,0.0442535113755235,"# generated using pymatgen data_Ta2NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52003405 _cell_length_b 4.52003405 _cell_length_c 4.52003405 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbRh _chemical_formula_sum 'Ta2 Nb1 Rh1' _cell_volume 65.29953996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " HNaPd3,agm001105948,0.2943458351807172,375.313261915572,206.2204228357915,0.0831785204063279,"# generated using pymatgen data_NaHPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00057070 _cell_length_b 4.00057070 _cell_length_c 4.00057070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHPd3 _chemical_formula_sum 'Na1 H1 Pd3' _cell_volume 64.02739747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 H H1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.00000000 0.50000000 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 0.50000000 1 Pd Pd4 1 0.50000000 0.00000000 0.00000000 1 " BKPd3,agm002200467,0.1497204188503661,361.06977065157616,196.32125207465043,2.3641996940872045e-11,"# generated using pymatgen data_KBPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66469649 _cell_length_b 5.66469451 _cell_length_c 5.55021864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBPd3 _chemical_formula_sum 'K2 B2 Pd6' _cell_volume 154.23886207 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999980 1 K K1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.66666672 0.33333345 0.49999980 1 B B3 1 0.33333351 0.66666701 0.49999980 1 Pd Pd4 1 0.50000000 0.00000000 0.24780142 1 Pd Pd5 1 0.00000012 0.50000023 0.24780142 1 Pd Pd6 1 0.50000012 0.50000023 0.24780142 1 Pd Pd7 1 0.00000012 0.50000023 0.75219817 1 Pd Pd8 1 0.50000000 0.00000000 0.75219817 1 Pd Pd9 1 0.50000012 0.50000023 0.75219817 1 " BTi3Pb,agm002138132,0.3373433129944693,278.4577717092437,189.82989183199044,0.2593821837540073,"# generated using pymatgen data_Ti3BPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30394376 _cell_length_b 4.30394376 _cell_length_c 4.30394376 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3BPb _chemical_formula_sum 'Ti3 B1 Pb1' _cell_volume 79.72596102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 B B3 1 0.50000000 0.50000000 0.50000000 1 Pb Pb4 1 0.00000000 0.00000000 0.00000000 1 " Al5NiZr,agm002196461,0.3609477182144887,299.15963566372767,259.70108217591365,0.5812523743967541,"# generated using pymatgen data_ZrAl5Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09758687 _cell_length_b 4.09758687 _cell_length_c 6.65194468 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Ni _chemical_formula_sum 'Zr1 Al5 Ni1' _cell_volume 111.68760247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.30296369 1 Al Al2 1 0.00000000 0.50000000 0.69703619 1 Al Al3 1 0.50000000 0.00000000 0.30296369 1 Al Al4 1 0.50000000 0.00000000 0.69703619 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Ni Ni6 1 0.00000000 0.00000000 0.49999994 1 " Sc2TcAg,agm003186174,0.3739874702324764,228.73754194358304,190.73207218382976,0.5407188744877389,"# generated using pymatgen data_Sc2TcAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26451272 _cell_length_b 3.26451272 _cell_length_c 6.69419672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TcAg _chemical_formula_sum 'Sc2 Tc1 Ag1' _cell_volume 71.34034433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.27690569 1 Sc Sc1 1 0.00000000 0.00000000 0.72309436 1 Tc Tc2 1 0.50000000 0.50000000 0.50000000 1 Ag Ag3 1 0.50000000 0.50000000 0.00000000 1 " CuZn2Rh,agm002371126,0.20986674107574,199.4327978413284,173.82992312360085,0.0003321950087803,"# generated using pymatgen data_Zn2CuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43461861 _cell_length_b 4.43461861 _cell_length_c 4.43461861 _cell_angle_alpha 75.10573669 _cell_angle_beta 51.05913103 _cell_angle_gamma 51.05913103 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CuRh _chemical_formula_sum 'Zn2 Cu1 Rh1' _cell_volume 51.36832934 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu2 1 0.00000000 0.49999973 0.49999973 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " NbTcTa,agm003156117,0.1947273480461231,264.6850606329599,243.23840627424968,6.030412268081023e-05,"# generated using pymatgen data_TaNbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35813533 _cell_length_b 5.35813533 _cell_length_c 5.35813533 _cell_angle_alpha 49.48489813 _cell_angle_beta 34.42932543 _cell_angle_gamma 34.42932543 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbTc _chemical_formula_sum 'Ta1 Nb1 Tc1' _cell_volume 48.94696632 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.32700166 0.32700166 1 Nb Nb1 1 0.00000000 0.00607851 0.00607851 1 Tc Tc2 1 0.00000000 0.66692016 0.66692016 1 " RuRh2Pt,agm003165833,0.3878222415864445,254.27605392777812,242.9730777569546,0.8625838335035771,"# generated using pymatgen data_RuPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67215359 _cell_length_b 4.67215359 _cell_length_c 4.67215359 _cell_angle_alpha 70.30624012 _cell_angle_beta 48.04888103 _cell_angle_gamma 48.04888103 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPtRh2 _chemical_formula_sum 'Ru1 Pt1 Rh2' _cell_volume 55.28650723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 -0.50000000 0.75000000 0.25000000 1 Rh Rh3 1 0.50000000 0.25000000 -0.25000000 1 " TiWRe2,agm001116156,0.2364356508981948,267.234818110762,238.41754930315992,0.0051898075655017,"# generated using pymatgen data_TiRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10295439 _cell_length_b 3.10295439 _cell_length_c 6.19851444 _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 59.68131733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75024427 1 Re Re2 1 0.00000000 0.00000000 0.24975583 1 W W3 1 0.50000000 0.50000000 0.50000005 1 " Mo4Rh4Tc4,subst2308484,0.7214227695244171,241.03900470269105,224.55228534337152,8.689679993410294,"# generated using pymatgen data_TcMoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37967801 _cell_length_b 4.72094484 _cell_length_c 8.25648001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoRh _chemical_formula_sum 'Tc4 Mo4 Rh4' _cell_volume 170.71278286 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84400165 0.50518160 1 Tc Tc1 1 0.75000000 0.34400165 0.99481840 1 Tc Tc2 1 0.25000000 0.65599835 0.00518160 1 Tc Tc3 1 0.25000000 0.15599835 0.49481840 1 Mo Mo4 1 0.75000000 0.33867677 0.33426763 1 Mo Mo5 1 0.75000000 0.83867677 0.16573237 1 Mo Mo6 1 0.25000000 0.16132323 0.83426763 1 Mo Mo7 1 0.25000000 0.66132323 0.66573237 1 Rh Rh8 1 0.25000000 0.66885892 0.33312079 1 Rh Rh9 1 0.75000000 0.33114108 0.66687921 1 Rh Rh10 1 0.75000000 0.83114108 0.83312079 1 Rh Rh11 1 0.25000000 0.16885892 0.16687921 1 " VCr2W,agm001230039,0.2199695743365167,357.9767668037089,316.924103137218,0.0017470066787704,"# generated using pymatgen data_VCr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16055049 _cell_length_b 4.16055049 _cell_length_c 2.94420108 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr2W _chemical_formula_sum 'V1 Cr2 W1' _cell_volume 50.96465180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cr Cr1 1 0.00000000 0.50000000 0.00000000 1 Cr Cr2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.49999986 1 " AlNi2Y,agm002367309,0.2940576331484689,232.85584051556089,194.70193783319368,0.0776616853609553,"# generated using pymatgen data_YAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04831983 _cell_length_b 5.04831883 _cell_length_c 5.04831983 _cell_angle_alpha 48.04935984 _cell_angle_beta 48.04934636 _cell_angle_gamma 48.04935984 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlNi2 _chemical_formula_sum 'Y1 Al1 Ni2' _cell_volume 65.20252282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.49999968 0.50000075 0.49999968 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.70227481 0.70227630 0.70227481 1 Ni Ni3 1 0.29772456 0.29772519 0.29772456 1 " NbTi6Zn,subst2322936,1.0709486990379962,204.67161559730695,161.13700557305455,13.373056150563537,"# generated using pymatgen data_Ti6NbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95854714 _cell_length_b 3.95854714 _cell_length_c 8.30439391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6NbZn _chemical_formula_sum 'Ti6 Nb1 Zn1' _cell_volume 130.13064527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 1 Ti Ti2 1 0.50000000 0.00000000 0.25757702 1 Ti Ti3 1 0.50000000 0.00000000 0.74242298 1 Ti Ti4 1 0.00000000 0.50000000 0.25757702 1 Ti Ti5 1 0.00000000 0.50000000 0.74242298 1 Nb Nb6 1 0.00000000 0.00000000 0.00000000 1 Zn Zn7 1 0.00000000 0.00000000 0.50000000 1 " NbRu4Sc,subst1251967,1.3677266933833223,158.56064859662044,122.22733685087664,14.162715202038992,"# generated using pymatgen data_ScNbRu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08283564 _cell_length_b 5.08283564 _cell_length_c 5.08283564 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbRu4 _chemical_formula_sum 'Sc1 Nb1 Ru4' _cell_volume 92.85455255 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru1 1 0.62471420 0.62471320 0.12585941 1 Ru Ru2 1 0.62471420 0.12586041 0.62471320 1 Ru Ru3 1 0.62471420 0.62471320 0.62471320 1 Ru Ru4 1 0.12586141 0.62471320 0.62471320 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 " GaRh2In,agm001136954,0.2843386494062336,165.94264703143054,135.79876641654795,0.0378541706441741,"# generated using pymatgen data_InGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98915060 _cell_length_b 2.98915060 _cell_length_c 6.64667527 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaRh2 _chemical_formula_sum 'In1 Ga1 Rh2' _cell_volume 59.38818501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000004 1 Ga Ga1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.77674204 1 Rh Rh3 1 0.00000000 0.00000000 0.22325805 1 " NbTcTaRe,agm001391462,0.1650277988803868,273.9221243915184,255.44832632528235,5.3309362231225364e-08,"# generated using pymatgen data_TaNbReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47206057 _cell_length_b 4.47206057 _cell_length_c 4.47206057 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbReTc _chemical_formula_sum 'Ta1 Nb1 Re1 Tc1' _cell_volume 63.24235481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Tc Tc3 1 -0.75000000 2.25000000 -0.75000000 1 " AlTi2Au,agm001115923,0.4149144449086823,251.965957283902,188.3818855664725,0.9854547196912534,"# generated using pymatgen data_Ti2AlAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82422882 _cell_length_b 2.82422882 _cell_length_c 7.99552734 _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 63.77447207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.75426768 1 Ti Ti1 1 0.00000000 0.00000000 0.24573225 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.49999996 1 " HAsYRh,agm005203284,0.4299559257444666,464.9839660472264,255.63601974562533,1.6128700851792674,"# generated using pymatgen data_YAsHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97094313 _cell_length_b 3.97094313 _cell_length_c 7.24637556 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAsHRh _chemical_formula_sum 'Y2 As2 H2 Rh2' _cell_volume 114.26367094 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.65749421 1 Y Y1 1 0.00000000 0.50000000 0.34250558 1 As As2 1 0.00000000 0.50000000 0.79511527 1 As As3 1 0.50000000 0.00000000 0.20488451 1 H H4 1 0.00000000 0.00000000 0.49999989 1 H H5 1 0.50000000 0.50000000 0.49999989 1 Rh Rh6 1 0.50000000 0.50000000 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 " Be4ZnIr,agm003204388,0.3709804514359203,556.6828285783198,374.6677940529307,1.009256883591468,"# generated using pymatgen data_Be4ZnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30519211 _cell_length_b 4.30519211 _cell_length_c 4.30519211 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4ZnIr _chemical_formula_sum 'Be4 Zn1 Ir1' _cell_volume 56.42383610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87348230 0.37550590 0.37550590 1 Be Be1 1 0.37550590 0.37550590 0.37550590 1 Be Be2 1 0.37550590 0.37550590 0.87348230 1 Be Be3 1 0.37550590 0.87348230 0.37550590 1 Zn Zn4 1 0.00000000 0.00000000 0.00000000 1 Ir Ir5 1 0.75000000 0.75000000 0.75000000 1 " AlGaLa,agm001268109,0.6092776897795743,173.37985544437552,134.67392540394408,3.328300409350268,"# generated using pymatgen data_LaAlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33877738 _cell_length_b 4.33877586 _cell_length_c 4.37352665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlGa _chemical_formula_sum 'La1 Al1 Ga1' _cell_volume 71.30121662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999980 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.33333351 0.66666701 0.00000000 1 " AlNbTcRu,agm001313566,0.3316691144145013,269.75452297821005,247.90367779991564,0.295606239405374,"# generated using pymatgen data_NbAlTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35382379 _cell_length_b 4.35382379 _cell_length_c 4.35382379 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlTcRu _chemical_formula_sum 'Nb1 Al1 Tc1 Ru1' _cell_volume 58.35761641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " ScRh2Cd,agm002381249,0.1750548085474944,202.24814566530512,160.70076275872367,7.279250970275256e-07,"# generated using pymatgen data_ScCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39829447 _cell_length_b 4.39829447 _cell_length_c 3.28056469 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCdRh2 _chemical_formula_sum 'Sc1 Cd1 Rh2' _cell_volume 63.46250502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cd Cd1 1 0.50000000 0.50000000 0.00000000 1 Rh Rh2 1 0.50000000 0.00000000 0.49999987 1 Rh Rh3 1 0.00000000 0.50000000 0.49999987 1 " Ta2WRe,agm003185977,0.1977034606340874,228.61880426642196,211.4198526800946,8.261611991591004e-05,"# generated using pymatgen data_Ta2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18515572 _cell_length_b 3.18515572 _cell_length_c 6.39001799 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReW _chemical_formula_sum 'Ta2 Re1 W1' _cell_volume 64.82811884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74784469 1 Ta Ta1 1 0.00000000 0.00000000 0.25215536 1 Re Re2 1 0.50000000 0.50000000 0.50000005 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " LiAl2Zn,agm003169119,0.4785475719761042,297.8097702638813,231.34148915727317,2.4004678152479406,"# generated using pymatgen data_LiAl2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77372356 _cell_length_b 4.77372356 _cell_length_c 4.77372356 _cell_angle_alpha 72.08159971 _cell_angle_beta 49.16892283 _cell_angle_gamma 49.16892283 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2Zn _chemical_formula_sum 'Li1 Al2 Zn1' _cell_volume 60.90074805 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000021 0.50000021 1 Al Al1 1 0.50000000 0.25000010 -0.24999990 1 Al Al2 1 -0.50000000 0.75000010 0.25000010 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " Cr4MoOs,agm003199657,1.0627193592810789,276.10472333371285,237.17619397710416,19.343720127664945,"# generated using pymatgen data_Cr4MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70871823 _cell_length_b 4.70871823 _cell_length_c 4.70871823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4MoOs _chemical_formula_sum 'Cr4 Mo1 Os1' _cell_volume 73.82324154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37618520 1.62381480 -0.37618520 1 Cr Cr1 1 -0.37618520 1.62381480 -0.87144440 1 Cr Cr2 1 -0.37618520 1.12855560 -0.37618520 1 Cr Cr3 1 -0.87144440 1.62381480 -0.37618520 1 Mo Mo4 1 -0.75000000 2.25000000 -0.75000000 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 " ScTiRh2,agm002184896,0.5113244687087137,200.53855296034047,167.55576626705633,2.274026170176277,"# generated using pymatgen data_ScTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42231681 _cell_length_b 4.42231681 _cell_length_c 4.42231681 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiRh2 _chemical_formula_sum 'Sc1 Ti1 Rh2' _cell_volume 61.15536447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ti Ti1 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 " AlZr2Hf,agm001198025,0.4321685139280622,206.1327600003645,185.26917674791025,1.1956777550744129,"# generated using pymatgen data_HfZr2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31850883 _cell_length_b 4.31850883 _cell_length_c 4.30797599 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Al _chemical_formula_sum 'Hf1 Zr2 Al1' _cell_volume 80.34167808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.49999980 1 " NbTaV2,subst1279013,1.2872793114852443,213.79683384754384,178.8603450729155,19.082817719574646,"# generated using pymatgen data_TaNbV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12823930 _cell_length_b 4.42845447 _cell_length_c 4.42845447 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbV2 _chemical_formula_sum 'Ta1 Nb1 V2' _cell_volume 61.34855456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 1 V V2 1 0.00000000 0.50000000 0.00000000 1 Ta Ta3 1 0.50000000 0.00000000 0.00000000 1 " ScTi2,agm002184875,0.742803025774351,215.4587896105575,189.94097287496996,7.8914591257851905,"# generated using pymatgen data_ScTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61905873 _cell_length_b 4.61905712 _cell_length_c 2.98695590 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTi2 _chemical_formula_sum 'Sc1 Ti2' _cell_volume 55.19073895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66666672 0.33333345 0.49999969 1 Ti Ti2 1 0.33333351 0.66666701 0.49999969 1 " Li4MgCa,agm003204410,0.3609287801924758,259.6636716396938,205.0765869898264,0.4591763600496418,"# generated using pymatgen data_Li4CaMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79820141 _cell_length_b 5.79820141 _cell_length_c 5.79820141 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4CaMg _chemical_formula_sum 'Li4 Ca1 Mg1' _cell_volume 137.83670824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 -0.37652370 1.62347630 -0.37652370 1 Li Li1 1 -0.37652370 1.62347630 -0.87042890 1 Li Li2 1 -0.37652370 1.12957110 -0.37652370 1 Li Li3 1 -0.87042890 1.62347630 -0.37652370 1 Ca Ca4 1 0.00000000 0.00000000 0.00000000 1 Mg Mg5 1 -0.75000000 2.25000000 -0.75000000 1 " BeGeRh2,agm001198880,0.3820557885751428,236.3520346402436,177.51668111752815,0.5763893639151063,"# generated using pymatgen data_BeGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06613364 _cell_length_b 4.06613364 _cell_length_c 2.94595448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGeRh2 _chemical_formula_sum 'Be1 Ge1 Rh2' _cell_volume 48.70676983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.00000000 0.00000000 0.50000028 1 Rh Rh2 1 0.00000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 " NiAsY,agm002226774,0.3055161924373337,209.9462568635524,182.87729251852696,0.1063903149888424,"# generated using pymatgen data_YNiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98893462 _cell_length_b 3.98893323 _cell_length_c 3.87035955 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiAs _chemical_formula_sum 'Y1 Ni1 As1' _cell_volume 53.33294651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.33333351 0.66666701 0.49999979 1 As As2 1 0.66666672 0.33333345 0.49999979 1 " Hf2Zr6,subst13212,0.725605856678481,165.86255539474735,142.31166039984143,5.602265290894366,"# generated using pymatgen data_HfZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37233993 _cell_length_b 6.37233993 _cell_length_c 5.08485212 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr3 _chemical_formula_sum 'Hf2 Zr6' _cell_volume 178.81618679 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Zr Zr2 1 0.16717401 0.33434802 0.25000000 1 Zr Zr3 1 0.66565198 0.83282599 0.25000000 1 Zr Zr4 1 0.16717401 0.83282599 0.25000000 1 Zr Zr5 1 0.83282599 0.66565198 0.75000000 1 Zr Zr6 1 0.33434802 0.16717401 0.75000000 1 Zr Zr7 1 0.83282599 0.16717401 0.75000000 1 " Be3Rh2Pd,agm003439189,0.2312446670568995,393.4056499166979,294.7698190718686,0.0043300656240966,"# generated using pymatgen data_Be3PdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77149419 _cell_length_b 2.77149419 _cell_length_c 8.28012713 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3PdRh2 _chemical_formula_sum 'Be3 Pd1 Rh2' _cell_volume 63.60114726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67933464 1 Be Be2 1 0.00000000 0.00000000 0.32066522 1 Pd Pd3 1 0.50000000 0.50000000 0.49999993 1 Rh Rh4 1 0.50000000 0.50000000 0.83451793 1 Rh Rh5 1 0.50000000 0.50000000 0.16548194 1 " LiP2Fe2,agm002342736,0.2800760436222004,388.6009992741455,315.30447182989985,0.0741646942140204,"# generated using pymatgen data_Li(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19977912 _cell_length_b 5.19977912 _cell_length_c 5.19977912 _cell_angle_alpha 60.56302750 _cell_angle_beta 41.77791018 _cell_angle_gamma 41.77791018 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(FeP)2 _chemical_formula_sum 'Li1 Fe2 P2' _cell_volume 61.73997914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 0.37337850 0.37337850 1 P P4 1 0.00000000 0.62662133 0.62662133 1 " PNiLu,agm002233283,0.325305117746306,272.427796363908,209.20609827712,0.2130630113035043,"# generated using pymatgen data_LuNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79699834 _cell_length_b 3.79699702 _cell_length_c 3.75465802 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuNiP _chemical_formula_sum 'Lu1 Ni1 P1' _cell_volume 46.87935536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 P P2 1 0.66666672 0.33333345 0.50000000 1 " ZrNbTa,agm001839730,1.0703944591698196,178.8796890933776,157.24675712194113,12.942775208254082,"# generated using pymatgen data_ZrTaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63753782 _cell_length_b 5.63753782 _cell_length_c 5.63753782 _cell_angle_alpha 49.64278261 _cell_angle_beta 34.53545441 _cell_angle_gamma 34.53545441 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaNb _chemical_formula_sum 'Zr1 Ta1 Nb1' _cell_volume 57.31509721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00144703 0.00144703 1 Ta Ta1 1 0.00000000 0.31836606 0.31836606 1 Nb Nb2 1 0.00000000 0.68018711 0.68018711 1 " VMn2Nb,agm001230208,0.2179989019753824,332.6151198592529,309.77148892196874,0.001409599482871,"# generated using pymatgen data_Mn2NbV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15259326 _cell_length_b 4.15259326 _cell_length_c 2.94702899 _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 50.81865859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.00000000 1 Mn Mn1 1 0.50000000 0.00000000 0.00000000 1 Nb Nb2 1 0.00000000 0.00000000 0.49999986 1 V V3 1 0.50000000 0.50000000 0.49999986 1 " TcRuRe2,agm003184283,0.8510900224030254,215.65729253124744,202.7463485189094,11.207275120121492,"# generated using pymatgen data_Re2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70647022 _cell_length_b 4.70647022 _cell_length_c 4.70647022 _cell_angle_alpha 70.41118893 _cell_angle_beta 48.11529821 _cell_angle_gamma 48.11529821 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcRu _chemical_formula_sum 'Re2 Tc1 Ru1' _cell_volume 56.62418366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 0.75000000 1 Tc Tc2 1 0.50000000 0.75000000 0.25000000 1 Ru Ru3 1 1.00000000 0.50000000 0.50000000 1 " AlVTcRu,agm001314840,0.3851980043488633,283.9332132294175,261.54585813828623,0.891458417739453,"# generated using pymatgen data_AlVTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22700882 _cell_length_b 4.22700882 _cell_length_c 4.22700882 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVTcRu _chemical_formula_sum 'Al1 V1 Tc1 Ru1' _cell_volume 53.40531283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " CuNbPd2,agm002146659,0.2452302951293634,231.41055484936663,210.2847450014147,0.0083396427094679,"# generated using pymatgen data_NbCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72654282 _cell_length_b 4.72654282 _cell_length_c 4.72654282 _cell_angle_alpha 70.23587139 _cell_angle_beta 48.00433358 _cell_angle_gamma 48.00433358 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCuPd2 _chemical_formula_sum 'Nb1 Cu1 Pd2' _cell_volume 57.16475677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000010 0.50000010 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.50000000 0.75000020 0.25000020 1 Pd Pd3 1 0.50000000 0.25000020 0.75000020 1 " Rh3Hf,agm001830430,0.3681734658729574,225.0661253260942,210.39031629250115,0.5377921264672104,"# generated using pymatgen data_HfRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89602275 _cell_length_b 3.89602275 _cell_length_c 3.89602275 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfRh3 _chemical_formula_sum 'Hf1 Rh3' _cell_volume 59.13770290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 " NbTaW4,agm003750183,0.2226535710842322,237.4754360794533,210.3812575205026,0.0014897539090613,"# generated using pymatgen data_TaNbW4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50597938 _cell_length_b 4.50597781 _cell_length_c 5.52578165 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbW4 _chemical_formula_sum 'Ta1 Nb1 W4' _cell_volume 97.16336563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.66666672 0.33333345 0.16891004 1 W W3 1 0.33333351 0.66666701 0.83108996 1 W W4 1 0.66666672 0.33333345 0.66837780 1 W W5 1 0.33333351 0.66666701 0.33162212 1 " Os4Zr2,subst237672,0.6957014591376292,172.6297603627537,150.18822887300746,5.331207063962254,"# generated using pymatgen data_ZrOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19699860 _cell_length_b 5.19699860 _cell_length_c 5.19699860 _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 99.25280779 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 1 Os Os1 1 0.00000000 0.50000000 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 Zr Zr4 1 0.62500000 0.12500000 0.12500000 1 Zr Zr5 1 0.37500000 0.87500000 0.87500000 1 " Sc2ZrIn,agm003180562,0.4649899082173772,204.49962164174076,179.50549521500437,1.6398810836093076,"# generated using pymatgen data_ZrSc2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26582402 _cell_length_b 3.26582402 _cell_length_c 8.36196932 _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 89.18547458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74491970 1 Sc Sc2 1 0.00000000 0.00000000 0.25508042 1 In In3 1 0.50000000 0.50000000 0.50000004 1 " CTi3In,agm002429705,0.238664736845656,346.1398540071161,262.83675562498246,0.0067153033791545,"# generated using pymatgen data_Ti3InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20028641 _cell_length_b 4.20028641 _cell_length_c 4.20028641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3InC _chemical_formula_sum 'Ti3 In1 C1' _cell_volume 74.10315790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 In In3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " SiNb2,agm002187751,0.4862400035128736,264.3872298022284,229.97586586481088,2.5485797653757865,"# generated using pymatgen data_Nb2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03117447 _cell_length_b 5.03117447 _cell_length_c 5.03117447 _cell_angle_alpha 119.18855775 _cell_angle_beta 75.15782627 _cell_angle_gamma 75.15782627 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Si _chemical_formula_sum 'Nb4 Si2' _cell_volume 95.88984446 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66268080 -0.16268080 1 Nb Nb1 1 0.17463840 0.16268080 -0.33731920 1 Nb Nb2 1 0.50000000 0.33731872 0.16268032 1 Nb Nb3 1 -0.17463840 0.83731872 0.33731872 1 Si Si4 1 0.00000000 0.74999928 0.74999928 1 Si Si5 1 0.00000000 0.24999976 0.24999976 1 " HScYLa2,agm001628766,0.6406215680062417,194.1384604886897,129.83413490273705,3.720752563331171,"# generated using pymatgen data_La2YScH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04355940 _cell_length_b 5.04355940 _cell_length_c 4.88925674 _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 124.37042627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999990 1 Sc Sc3 1 0.50000000 0.50000000 0.49999990 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Al7Sc,agm002249420,0.4964882977219205,299.3426140038337,259.48638780987324,3.1328702377458737,"# generated using pymatgen data_ScAl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74101549 _cell_length_b 5.74101549 _cell_length_c 5.74101549 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl7 _chemical_formula_sum 'Sc1 Al7' _cell_volume 133.79847354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 1.00000000 -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 " MnTa3,agm003165258,0.3566985510241804,222.89984941129907,190.65751563068093,0.3931004529588903,"# generated using pymatgen data_Ta3Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11728927 _cell_length_b 3.11728927 _cell_length_c 6.48869996 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Mn _chemical_formula_sum 'Ta3 Mn1' _cell_volume 63.05389252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.23024266 1 Ta Ta2 1 0.50000000 0.50000000 0.76975758 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 " LiAlCu,agm003158728,0.2829785818442723,342.7450015575216,250.9306285013905,0.0663450291233736,"# generated using pymatgen data_LiAlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15537990 _cell_length_b 4.15537845 _cell_length_c 2.53279547 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlCu _chemical_formula_sum 'Li1 Al1 Cu1' _cell_volume 37.87494582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.60384662 1 Al Al1 1 0.00000000 0.00000000 0.99227887 1 Cu Cu2 1 0.66666672 0.33333345 0.40387386 1 " CoGe2,agm002144371,0.5121773290351315,228.53376446525243,192.7339634238263,2.632212744673455,"# generated using pymatgen data_CoGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95030178 _cell_length_b 3.95030178 _cell_length_c 3.95030178 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoGe2 _chemical_formula_sum 'Co1 Ge2' _cell_volume 43.58889166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 -0.75000000 2.25000000 -0.75000000 1 Ge Ge2 1 -0.25000000 0.75000000 -0.25000000 1 " Si4MoW,agm003202050,0.1151051285986344,433.17316429225326,352.927200378974,1.839024831345612e-61,"# generated using pymatgen data_Si4MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19716539 _cell_length_b 3.19716539 _cell_length_c 7.81500402 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si4MoW _chemical_formula_sum 'Si4 Mo1 W1' _cell_volume 79.88392827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16457260 1 Si Si1 1 0.00000000 0.00000000 0.66589602 1 Si Si2 1 0.00000000 0.00000000 0.33410398 1 Si Si3 1 0.50000000 0.50000000 0.83542740 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 0.50000000 0.50000000 0.50000000 1 " Al3Sc5,agm003260851,0.3217847766569621,254.28474333061035,221.1909411927793,0.2053151715852105,"# generated using pymatgen data_Sc5Al3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12558730 _cell_length_b 3.12558730 _cell_length_c 16.51012725 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Al3 _chemical_formula_sum 'Sc5 Al3' _cell_volume 161.29231941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.23558182 1 Sc Sc2 1 0.00000000 0.00000000 0.76441814 1 Sc Sc3 1 0.50000000 0.50000000 0.38147092 1 Sc Sc4 1 0.50000000 0.50000000 0.61852904 1 Al Al5 1 0.00000000 0.00000000 0.49999998 1 Al Al6 1 0.50000000 0.50000000 0.11813629 1 Al Al7 1 0.50000000 0.50000000 0.88186367 1 " Sc2CuOs,agm002732651,0.2436415069964052,256.08465342318385,207.1405257183824,0.0074167820741755,"# generated using pymatgen data_Sc2CuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50676246 _cell_length_b 4.50676246 _cell_length_c 4.50676246 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuOs _chemical_formula_sum 'Sc2 Cu1 Os1' _cell_volume 64.72603561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " P2NiLa,agm003632720,0.4492792216490425,270.96550157355506,231.4162705146938,1.8059508064274024,"# generated using pymatgen data_LaNiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29320178 _cell_length_b 5.29320178 _cell_length_c 5.29320178 _cell_angle_alpha 64.39408787 _cell_angle_beta 44.26744915 _cell_angle_gamma 44.26744915 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNiP2 _chemical_formula_sum 'La1 Ni1 P2' _cell_volume 71.26078010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000027 0.75000027 1 Ni Ni1 1 0.00000000 0.50000018 0.50000018 1 P P2 1 0.50000000 0.87870471 0.37870471 1 P P3 1 0.50000000 0.62129582 0.12129582 1 " Ti2CuRe,agm002744290,0.3714552777932488,279.9797024362474,238.94722295616785,0.6480974887657106,"# generated using pymatgen data_Ti2CuRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32673917 _cell_length_b 4.32673917 _cell_length_c 4.32673917 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuRe _chemical_formula_sum 'Ti2 Cu1 Re1' _cell_volume 57.27527028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " SiTi8,agm003300461,0.7530904822659431,256.27973317995657,229.40689514206989,9.829734374020031,"# generated using pymatgen data_Ti8Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37530877 _cell_length_b 6.37530877 _cell_length_c 6.37530877 _cell_angle_alpha 144.46335278 _cell_angle_beta 84.65641345 _cell_angle_gamma 84.65641345 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti8Si _chemical_formula_sum 'Ti8 Si1' _cell_volume 143.42335126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 -0.32044280 0.66022228 0.66022228 1 Ti Ti1 1 0.32044280 0.33977948 0.33977948 1 Ti Ti2 1 0.67105770 0.00000000 -0.67105770 1 Ti Ti3 1 0.00000000 0.33977860 -0.33977860 1 Ti Ti4 1 -0.67105770 0.67105770 0.00000000 1 Ti Ti5 1 0.00000000 0.66022228 0.33977948 1 Ti Ti6 1 0.32894230 0.00000000 -0.32894230 1 Ti Ti7 1 -0.32894230 0.32894230 0.00000000 1 Si Si8 1 0.00000000 0.00000000 0.00000000 1 " Mg2AgAu,agm002696440,0.2501389871249735,196.38613533408804,125.27149500520294,0.0067329460979064,"# generated using pymatgen data_Mg2AgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61701190 _cell_length_b 4.61701190 _cell_length_c 4.61701190 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AgAu _chemical_formula_sum 'Mg2 Ag1 Au1' _cell_volume 69.59338857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " Nb3Os,agm002166715,0.2529355354799847,270.8510135982864,249.4308611915404,0.0157696364897533,"# generated using pymatgen data_Nb3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52321949 _cell_length_b 4.52321949 _cell_length_c 4.52321949 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Os _chemical_formula_sum 'Nb3 Os1' _cell_volume 65.43769428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " AlV3Cr2,agm003430219,0.4921390038128301,315.4981299906253,274.6409931945008,3.199035860100981,"# generated using pymatgen data_AlV3Cr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94917020 _cell_length_b 2.94917020 _cell_length_c 8.71959329 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV3Cr2 _chemical_formula_sum 'Al1 V3 Cr2' _cell_volume 75.83957708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 1 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.00000000 0.68789248 1 V V3 1 0.00000000 0.00000000 0.31210742 1 Cr Cr4 1 0.50000000 0.50000000 0.83245821 1 Cr Cr5 1 0.50000000 0.50000000 0.16754165 1 " TiGaTcRh,agm001292839,0.5211798420327437,246.42247120021057,223.6806720766512,3.2595384828544685,"# generated using pymatgen data_TiGaTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29086682 _cell_length_b 4.29086682 _cell_length_c 4.29086682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaTcRh _chemical_formula_sum 'Ti1 Ga1 Tc1 Rh1' _cell_volume 55.86246652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga1 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " Re2,subst38947,0.675732390829655,201.5505684236296,190.00110570109743,6.241054455849104,"# generated using pymatgen data_Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75411104 _cell_length_b 2.75411104 _cell_length_c 4.44842875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re _chemical_formula_sum Re2 _cell_volume 29.22134241 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.33333300 0.66666700 0.25000000 1 Re Re1 1 0.66666700 0.33333300 0.75000000 1 " Sc2ZnIn,agm003186523,0.1994891357600505,226.3078071112108,180.33105792721295,9.13401495155839e-05,"# generated using pymatgen data_Sc2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38184454 _cell_length_b 3.38184454 _cell_length_c 6.90790783 _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 79.00486089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.77159903 1 Sc Sc1 1 0.00000000 0.00000000 0.22840112 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000005 1 " Ti2ZnOs,agm001115823,0.1896561293304599,296.8866573429707,250.4943082746977,2.653782915926209e-05,"# generated using pymatgen data_Ti2ZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07501436 _cell_length_b 3.07501436 _cell_length_c 6.17550214 _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 58.39377787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.75602460 1 Ti Ti1 1 0.00000000 0.00000000 0.24397525 1 Zn Zn2 1 0.50000000 0.50000000 0.49999990 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " As2YZr,agm003191275,0.3615829759227845,224.16022934917572,191.8418804863468,0.4346367030097053,"# generated using pymatgen data_YZrAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86310778 _cell_length_b 6.86310896 _cell_length_c 6.86310778 _cell_angle_alpha 33.12289900 _cell_angle_beta 33.12284800 _cell_angle_gamma 33.12289900 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrAs2 _chemical_formula_sum 'Y1 Zr1 As2' _cell_volume 85.91646451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000014 0.50000014 0.50000014 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 0.25445554 0.25445554 0.25445554 1 As As3 1 0.74554478 0.74554478 0.74554478 1 " GeNb6Sn,subst68539,1.5233546552717832,181.5426226225468,146.51245701888706,19.14548315459096,"# generated using pymatgen data_Nb6SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18364369 _cell_length_b 5.18364369 _cell_length_c 5.18364369 _cell_angle_alpha 90.00295536 _cell_angle_beta 90.00295536 _cell_angle_gamma 90.00295536 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6SnGe _chemical_formula_sum 'Nb6 Sn1 Ge1' _cell_volume 139.28534443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.25715123 0.99986575 0.50000275 1 Nb Nb1 1 0.99986575 0.50000275 0.25715123 1 Nb Nb2 1 0.50000275 0.25715123 0.99986575 1 Nb Nb3 1 0.74280561 1.00014734 0.50002452 1 Nb Nb4 1 1.00014734 0.50002452 0.74280561 1 Nb Nb5 1 0.50002452 0.74280561 1.00014734 1 Sn Sn6 1 1.00001444 1.00001444 1.00001444 1 Ge Ge7 1 0.49998935 0.49998935 0.49998935 1 " GaMoTc,agm001836397,0.3544392607495603,271.1275827958052,244.9543706633376,0.4826495098060609,"# generated using pymatgen data_GaTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00421116 _cell_length_b 5.00421116 _cell_length_c 5.00421116 _cell_angle_alpha 51.98426975 _cell_angle_beta 36.10495776 _cell_angle_gamma 36.10495776 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTcMo _chemical_formula_sum 'Ga1 Tc1 Mo1' _cell_volume 43.26787353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00256073 0.00256073 1 Tc Tc1 1 0.00000000 0.67129786 0.67129786 1 Mo Mo2 1 0.00000000 0.32614144 0.32614144 1 " SAsY2,agm003186966,0.3029654526181941,247.76598247596252,215.1070724405697,0.1154915557820377,"# generated using pymatgen data_Y2AsS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84409736 _cell_length_b 6.84409772 _cell_length_c 6.84409736 _cell_angle_alpha 33.78297648 _cell_angle_beta 33.78296095 _cell_angle_gamma 33.78297648 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AsS _chemical_formula_sum 'Y2 As1 S1' _cell_volume 88.32399024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.24902741 0.24902741 0.24902741 1 Y Y1 1 0.75097213 0.75097213 0.75097213 1 As As2 1 0.00000000 0.00000000 0.00000000 1 S S3 1 0.49999975 0.49999975 0.49999975 1 " GaMoRh2,agm001136832,0.3217343619944772,246.27347969992772,232.77800319512608,0.2156269857826916,"# generated using pymatgen data_GaMoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80267225 _cell_length_b 2.80267225 _cell_length_c 7.04234744 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMoRh2 _chemical_formula_sum 'Ga1 Mo1 Rh2' _cell_volume 55.31744022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.50000000 0.50000000 0.49999996 1 Rh Rh2 1 0.00000000 0.00000000 0.76345933 1 Rh Rh3 1 0.00000000 0.00000000 0.23654055 1 " Ti2GaPt,agm001228172,0.5545811981746245,229.27589926818072,178.91007432145005,3.26771352930579,"# generated using pymatgen data_Ti2GaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89893481 _cell_length_b 3.89893481 _cell_length_c 3.95522763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GaPt _chemical_formula_sum 'Ti2 Ga1 Pt1' _cell_volume 60.12615471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 Pt Pt3 1 0.00000000 0.00000000 0.49999980 1 " Cr3Os,agm003264628,1.3276086919170578,246.52204805190252,216.91347562256104,23.91845188152016,"# generated using pymatgen data_Cr3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59097741 _cell_length_b 4.59097741 _cell_length_c 4.59097741 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Os _chemical_formula_sum 'Cr6 Os2' _cell_volume 96.76436897 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os6 1 0.00000000 0.00000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 " Al5Ti3,agm003260486,0.3255198551888045,301.4534578753353,251.1156794856761,0.2570392103026822,"# generated using pymatgen data_Ti3Al5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88289703 _cell_length_b 3.88289703 _cell_length_c 8.29099084 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al5 _chemical_formula_sum 'Ti3 Al5' _cell_volume 125.00235170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 Ti Ti1 1 0.50000000 0.50000000 0.00000000 1 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1 Al Al3 1 0.00000000 0.50000000 0.25212272 1 Al Al4 1 0.00000000 0.50000000 0.74787728 1 Al Al5 1 0.50000000 0.00000000 0.25212272 1 Al Al6 1 0.50000000 0.00000000 0.74787728 1 Al Al7 1 0.00000000 0.00000000 0.00000000 1 " HCr2RuRh,agm001628333,0.8273729650219949,297.95290852083866,224.88375401892935,11.86742847489086,"# generated using pymatgen data_Cr2HRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74596132 _cell_length_b 3.74596132 _cell_length_c 3.68549776 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HRuRh _chemical_formula_sum 'Cr2 H1 Ru1 Rh1' _cell_volume 51.71573819 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000020 1 Rh Rh4 1 0.50000000 0.50000000 0.50000020 1 " Ti2TcAu,agm001115912,0.5505013247569035,226.216421606631,157.3078504386537,2.804741434837478,"# generated using pymatgen data_Ti2TcAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15623460 _cell_length_b 3.15623460 _cell_length_c 6.19887000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcAu _chemical_formula_sum 'Ti2 Tc1 Au1' _cell_volume 61.75200742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.77102700 1 Ti Ti1 1 0.00000000 0.00000000 0.22897315 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000010 1 " ZnZr2Ta,agm003184679,0.9974522940975932,156.81287752917748,127.11216987046534,9.412223800752768,"# generated using pymatgen data_Zr2TaZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43107442 _cell_length_b 3.43107442 _cell_length_c 6.38503050 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TaZn _chemical_formula_sum 'Zr2 Ta1 Zn1' _cell_volume 75.16631369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.74854842 1 Zr Zr1 1 0.00000000 0.00000000 0.25145142 1 Ta Ta2 1 0.50000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.49999995 1 " LiBeCu2,agm003172559,0.2974850605341594,399.9587951164841,281.6931719018516,0.1264864747922094,"# generated using pymatgen data_LiBeCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58770301 _cell_length_b 2.58770301 _cell_length_c 6.60733218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeCu2 _chemical_formula_sum 'Li1 Be1 Cu2' _cell_volume 44.24406302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000008 1 Be Be1 1 0.50000000 0.50000000 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.20643752 1 Cu Cu3 1 0.00000000 0.00000000 0.79356263 1 " TiRh3,agm002191344,0.5549655503658519,239.45827189071267,215.77344785822112,3.939230060758408,"# generated using pymatgen data_TiRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43144947 _cell_length_b 5.43144757 _cell_length_c 4.31409168 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRh3 _chemical_formula_sum 'Ti2 Rh6' _cell_volume 110.21768529 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74999962 1 Ti Ti1 1 0.66666672 0.33333345 0.24999987 1 Rh Rh2 1 0.66824991 0.83412523 0.24999987 1 Rh Rh3 1 0.16587531 0.83412523 0.24999987 1 Rh Rh4 1 0.16587523 0.33175047 0.24999987 1 Rh Rh5 1 0.33175032 0.16587523 0.74999962 1 Rh Rh6 1 0.83412492 0.16587523 0.74999962 1 Rh Rh7 1 0.83412500 0.66824999 0.74999962 1 " NiRh2Hf,agm002348132,0.2919744098442214,235.12026113731727,215.57909086152287,0.079835316699199,"# generated using pymatgen data_HfNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88208686 _cell_length_b 3.88208686 _cell_length_c 3.73428417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNiRh2 _chemical_formula_sum 'Hf1 Ni1 Rh2' _cell_volume 56.27789712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000021 1 Rh Rh3 1 0.50000000 0.00000000 0.50000021 1 " P2TiNi2,agm002232560,0.4260004648911764,316.05028398573535,250.2868393902659,1.5036162975587295,"# generated using pymatgen data_Ti(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61955253 _cell_length_b 3.61955126 _cell_length_c 5.72971183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(NiP)2 _chemical_formula_sum 'Ti1 Ni2 P2' _cell_volume 65.00892375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.66666672 0.33333345 0.35736445 1 Ni Ni2 1 0.33333351 0.66666701 0.64263529 1 P P3 1 0.33333351 0.66666701 0.25181148 1 P P4 1 0.66666672 0.33333345 0.74818827 1 " ScZr,subst52896,0.7095825893993283,189.1762279848639,167.09689714155996,6.226016216355725,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22670840 _cell_length_b 3.22670840 _cell_length_c 5.08465028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc _chemical_formula_sum 'Zr1 Sc1' _cell_volume 45.84702490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_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 0.00000000 0.00000000 1 Sc Sc1 1 0.33333300 0.66666700 0.50000000 1 " Li2AlAg,agm003186137,0.318353811533456,331.67195093042426,245.778586673442,0.2081547261152624,"# generated using pymatgen data_Li2AlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40055605 _cell_length_b 4.40055605 _cell_length_c 4.40055605 _cell_angle_alpha 90.00030638 _cell_angle_beta 60.00017689 _cell_angle_gamma 60.00017689 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AlAg _chemical_formula_sum 'Li2 Al1 Ag1' _cell_volume 60.25718422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74999993 0.24999993 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.00000000 0.49999993 0.49999993 1 Ag Ag3 1 0.50000000 0.24999993 0.74999993 1 " PRuPd,agm001236347,0.223127478086576,306.8775007749454,241.1644201413725,0.0017834882987137,"# generated using pymatgen data_PPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91223260 _cell_length_b 3.91223260 _cell_length_c 3.91223260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PPdRu _chemical_formula_sum 'P1 Pd1 Ru1' _cell_volume 42.34079457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 " NiAsZr,agm002348568,0.5808181041187448,190.4893356315037,163.76048318429767,3.480812849269692,"# generated using pymatgen data_ZrNiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87323108 _cell_length_b 3.87322973 _cell_length_c 7.21535310 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiAs _chemical_formula_sum 'Zr2 Ni2 As2' _cell_volume 93.74213390 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.49999995 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.66666672 0.33333345 0.74999997 1 Ni Ni3 1 0.33333351 0.66666701 0.24999997 1 As As4 1 0.33333351 0.66666701 0.74999997 1 As As5 1 0.66666672 0.33333345 0.24999997 1 " Ni2Ga2Y,agm002936919,0.410636529766895,194.1603845057737,157.89332998355792,0.7802150422348342,"# generated using pymatgen data_Y(GaNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65749140 _cell_length_b 5.65749140 _cell_length_c 5.65749140 _cell_angle_alpha 60.22198508 _cell_angle_beta 41.55489895 _cell_angle_gamma 41.55489895 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(GaNi)2 _chemical_formula_sum 'Y1 Ga2 Ni2' _cell_volume 78.84849389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga1 1 0.50000000 0.74999984 0.24999984 1 Ga Ga2 1 0.50000000 0.24999984 0.74999984 1 Ni Ni3 1 0.00000000 0.61665199 0.61665199 1 Ni Ni4 1 0.00000000 0.38334781 0.38334781 1 " Ta,agm003157136,1.0211894283522855,158.08069734789322,139.99608140472606,10.706356652150868,"# generated using pymatgen data_Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83311501 _cell_length_b 2.83311501 _cell_length_c 2.83311501 _cell_angle_alpha 70.52877937 _cell_angle_beta 109.47122063 _cell_angle_gamma 70.52877937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta _chemical_formula_sum Ta1 _cell_volume 17.50534708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 " H2AlY2,agm002923664,0.3220024197176303,544.4372170769014,209.3881157859576,0.1957701211446554,"# generated using pymatgen data_Y2AlH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51519863 _cell_length_b 6.51519863 _cell_length_c 6.51519863 _cell_angle_alpha 46.85287385 _cell_angle_beta 32.65476355 _cell_angle_gamma 32.65476355 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AlH2 _chemical_formula_sum 'Y2 Al1 H2' _cell_volume 80.22003816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.64875490 0.64875490 1 Y Y1 1 0.00000000 0.35124497 0.35124497 1 Al Al2 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 " VCuPt2,agm001118664,0.3091933065315687,267.3879482919153,236.06570411008775,0.1536173290712356,"# generated using pymatgen data_VCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72793021 _cell_length_b 2.72793021 _cell_length_c 7.26132738 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCuPt2 _chemical_formula_sum 'V1 Cu1 Pt2' _cell_volume 54.03591709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.74704173 1 Pt Pt3 1 0.00000000 0.00000000 0.25295834 1 " F3AgCs,agm002149384,0.777581484406741,176.32667465013702,114.34383044153506,5.308542341736094,"# generated using pymatgen data_CsAgF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39563112 _cell_length_b 4.39563112 _cell_length_c 4.39563112 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAgF3 _chemical_formula_sum 'Cs1 Ag1 F3' _cell_volume 84.93050726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Ag Ag1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.00000000 0.50000000 0.00000000 1 F F3 1 0.00000000 0.00000000 0.50000000 1 F F4 1 0.50000000 0.00000000 0.00000000 1 " AlGaLa,agm001040411,0.556712218359265,181.79781826663324,140.9872909429953,2.609348366382733,"# generated using pymatgen data_LaAlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33723006 _cell_length_b 4.33722855 _cell_length_c 8.75989055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlGa _chemical_formula_sum 'La2 Al2 Ga2' _cell_volume 142.70987575 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Al Al2 1 0.33333351 0.66666701 0.25000002 1 Al Al3 1 0.66666672 0.33333345 0.75000012 1 Ga Ga4 1 0.33333351 0.66666701 0.75000012 1 Ga Ga5 1 0.66666672 0.33333345 0.25000002 1 " RuRh5,agm003204132,0.37990115961791,270.4875151416972,260.80462987205647,0.8154657390831571,"# generated using pymatgen data_RuRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66661127 _cell_length_b 2.66661127 _cell_length_c 11.38547813 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh5 _chemical_formula_sum 'Ru1 Rh5' _cell_volume 80.96003607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.83631336 1 Rh Rh2 1 0.00000000 0.00000000 0.16368664 1 Rh Rh3 1 0.50000000 0.50000000 0.66594617 1 Rh Rh4 1 0.50000000 0.50000000 0.33405383 1 Rh Rh5 1 0.00000000 0.00000000 0.50000000 1 " LiCCoY2,agm001615520,0.1895798964906991,367.6050458102284,237.0772408071802,2.4787509469500223e-05,"# generated using pymatgen data_LiY2CoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93825472 _cell_length_b 4.93825472 _cell_length_c 3.61625430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2CoC _chemical_formula_sum 'Li1 Y2 Co1 C1' _cell_volume 88.18727812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000027 1 Y Y1 1 0.50000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Co Co3 1 0.00000000 0.00000000 0.50000027 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Sc2GaRu,agm001222914,0.2667517284918751,242.89372593279344,195.5418440149596,0.0255179219481697,"# generated using pymatgen data_Sc2GaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52468739 _cell_length_b 4.52468739 _cell_length_c 3.30389053 _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 67.63987666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga2 1 0.00000000 0.00000000 0.49999973 1 Ru Ru3 1 0.50000000 0.50000000 0.49999973 1 " CFLa2,agm003615668,0.4124712730773075,307.290623381638,230.3029038590064,1.1668445972276082,"# generated using pymatgen data_La2CF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56850849 _cell_length_b 6.56850678 _cell_length_c 6.56850849 _cell_angle_alpha 33.20194930 _cell_angle_beta 33.20197468 _cell_angle_gamma 33.20194930 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CF _chemical_formula_sum 'La2 C1 F1' _cell_volume 75.64921926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25645686 0.25645764 0.25645686 1 La La1 1 0.74354178 0.74354403 0.74354178 1 C C2 1 0.00000000 0.00000000 0.00000000 1 F F3 1 0.49999932 0.50000083 0.49999932 1 " Mn4NbMo,agm001179868,1.018244385580206,260.8881008125596,235.20813747322808,17.88080569929822,"# generated using pymatgen data_Mn4NbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71530725 _cell_length_b 4.71530725 _cell_length_c 4.71530725 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4NbMo _chemical_formula_sum 'Mn4 Nb1 Mo1' _cell_volume 74.13358319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87264440 1.62421480 -0.37578520 1 Mn Mn1 1 -0.37578520 1.12735560 -0.37578520 1 Mn Mn2 1 -0.37578520 1.62421480 -0.87264440 1 Mn Mn3 1 -0.37578520 1.62421480 -0.37578520 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " AlZn,agm003278503,0.4612609732926689,255.0913624909201,190.5162073069532,1.6818283654290027,"# generated using pymatgen data_AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63421520 _cell_length_b 4.63421621 _cell_length_c 4.63421520 _cell_angle_alpha 35.84149584 _cell_angle_beta 35.84148767 _cell_angle_gamma 35.84149584 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn _chemical_formula_sum 'Al1 Zn1' _cell_volume 30.51221035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000058 0.49999917 0.50000058 1 " Cl2La2Bi,agm002332156,0.4611290491370196,137.57814683763883,107.7049263761562,0.9491245296954148,"# generated using pymatgen data_La2BiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58891733 _cell_length_b 4.58891572 _cell_length_c 8.17782697 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2BiCl2 _chemical_formula_sum 'La2 Bi1 Cl2' _cell_volume 149.13817141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.22452283 1 La La1 1 0.66666672 0.33333345 0.77547739 1 Bi Bi2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.66666672 0.33333345 0.38415062 1 Cl Cl4 1 0.33333351 0.66666701 0.61584961 1 " Co3Ta,agm001830402,0.2124272938925209,317.4897153865142,292.3287762015397,0.0007446844418347,"# generated using pymatgen data_TaCo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58828503 _cell_length_b 3.58828503 _cell_length_c 3.58828503 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCo3 _chemical_formula_sum 'Ta1 Co3' _cell_volume 46.20200263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.50000000 1 Co Co3 1 0.50000000 0.00000000 0.00000000 1 " AlNi6Nb,agm003771986,0.1536583249323929,286.27299399173785,258.06972166048075,3.3641028789755e-10,"# generated using pymatgen data_NbAlNi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06046608 _cell_length_b 5.06046431 _cell_length_c 4.11770125 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlNi6 _chemical_formula_sum 'Nb1 Al1 Ni6' _cell_volume 91.32008344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999975 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.98849889 0.49424959 0.00000000 1 Ni Ni3 1 0.50575064 0.01150128 0.00000000 1 Ni Ni4 1 0.50575069 0.49424959 0.00000000 1 Ni Ni5 1 0.34025647 0.17012835 0.49999975 1 Ni Ni6 1 0.82987194 0.65974389 0.49999975 1 Ni Ni7 1 0.82987187 0.17012835 0.49999975 1 " V2TcRe,agm001229922,0.3118427629550478,327.49117599294283,305.5210409363936,0.21491564622186,"# generated using pymatgen data_V2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23902271 _cell_length_b 4.23902271 _cell_length_c 2.99729003 _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 53.85924432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Re Re2 1 0.00000000 0.00000000 0.49999972 1 Tc Tc3 1 0.50000000 0.50000000 0.49999972 1 " ScTc2,agm003198926,1.1744183900986456,185.10859566245276,145.223733606226,13.787932284976964,"# generated using pymatgen data_ScTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19264618 _cell_length_b 5.19264618 _cell_length_c 5.19264618 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTc2 _chemical_formula_sum 'Sc2 Tc4' _cell_volume 99.00364788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Tc Tc2 1 -0.62500000 1.87500000 -0.62500000 1 Tc Tc3 1 -0.62500000 1.37500000 -0.62500000 1 Tc Tc4 1 -0.62500000 1.37500000 -0.12500000 1 Tc Tc5 1 -0.12500000 1.37500000 -0.62500000 1 " HFe3Mo,agm002488372,0.3145538651169983,419.0426805460194,336.0196981643154,0.2558380885817513,"# generated using pymatgen data_Fe3MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58915659 _cell_length_b 3.58915659 _cell_length_c 3.58915659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3MoH _chemical_formula_sum 'Fe3 Mo1 H1' _cell_volume 46.23567668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.50000000 0.50000000 0.50000000 1 " H2Rh,agm002215728,0.3547384445570709,837.9975776393609,374.716547237946,0.7444610065441807,"# generated using pymatgen data_H2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04612277 _cell_length_b 3.04612277 _cell_length_c 3.04612277 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2Rh _chemical_formula_sum 'H2 Rh1' _cell_volume 19.98606117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 -0.75000000 2.25000000 -0.75000000 1 H H1 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " NbRu2Pt,agm002377249,0.4147241962662883,242.17162819137184,229.1353568319146,1.1925056141583832,"# generated using pymatgen data_NbRu2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90005984 _cell_length_b 3.90005984 _cell_length_c 3.82286595 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRu2Pt _chemical_formula_sum 'Nb1 Ru2 Pt1' _cell_volume 58.14757546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.00000000 0.50000000 1 Pt Pt3 1 0.50000000 0.50000000 0.00000000 1 " HAlGeLa,agm002279865,0.6128312473404824,384.895849179821,172.54422721358128,4.353161067549877,"# generated using pymatgen data_LaAlGeH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26053747 _cell_length_b 4.26053598 _cell_length_c 4.46422098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlGeH _chemical_formula_sum 'La1 Al1 Ge1 H1' _cell_volume 70.17863099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.99218492 1 Al Al1 1 0.33333351 0.66666701 0.49023427 1 Ge Ge2 1 0.66666672 0.33333345 0.54065796 1 H H3 1 0.33333351 0.66666701 0.08370206 1 " Y3La,agm003164923,0.8770573317809754,115.69154460618768,100.68494349287069,5.922523805745274,"# generated using pymatgen data_LaY3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14453708 _cell_length_b 6.14453708 _cell_length_c 6.14453708 _cell_angle_alpha 71.16878134 _cell_angle_beta 48.59397631 _cell_angle_gamma 48.59397631 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY3 _chemical_formula_sum 'La1 Y3' _cell_volume 127.76897344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000000 0.75000000 1 Y Y2 1 0.00000000 0.50000000 0.50000000 1 Y Y3 1 0.50000000 0.75000000 0.25000000 1 " MoRu,subst30831,0.7394198089870232,232.1062252879869,216.4159420249507,8.874959094705378,"# generated using pymatgen data_MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74113842 _cell_length_b 2.74113842 _cell_length_c 4.39950848 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu _chemical_formula_sum 'Mo1 Ru1' _cell_volume 28.62837672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ru Ru1 1 0.33333300 0.66666700 0.50000000 1 " Ti2NbTc,agm001116470,0.9650179746727746,207.4285098667087,157.95102549148143,11.099292120806185,"# generated using pymatgen data_Ti2NbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07269604 _cell_length_b 3.07269604 _cell_length_c 6.69296494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbTc _chemical_formula_sum 'Ti2 Nb1 Tc1' _cell_volume 63.19136699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.77862893 1 Ti Ti1 1 0.00000000 0.00000000 0.22137121 1 Nb Nb2 1 0.50000000 0.50000000 0.50000005 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " CNHf2,agm003186898,0.4044682001894678,556.2479440042551,383.2887783323383,1.7434700781956336,"# generated using pymatgen data_Hf2CN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58679730 _cell_length_b 5.58679824 _cell_length_c 5.58679730 _cell_angle_alpha 33.51743784 _cell_angle_beta 33.51744042 _cell_angle_gamma 33.51743784 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CN _chemical_formula_sum 'Hf2 C1 N1' _cell_volume 47.35671446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.74881523 0.74881298 0.74881523 1 Hf Hf1 1 0.25118563 0.25118488 0.25118563 1 C C2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000043 0.49999893 0.50000043 1 " AlCoGaRu,agm001310548,0.1441236095796742,277.4458315777522,241.9108078962925,4.169465511088262e-13,"# generated using pymatgen data_AlGaCoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12162865 _cell_length_b 4.12162865 _cell_length_c 4.12162865 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaCoRu _chemical_formula_sum 'Al1 Ga1 Co1 Ru1' _cell_volume 49.50984686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Re6W2Zr4,subst192697,0.894661890768437,185.85082536867316,166.8996522024562,10.169785227584926,"# generated using pymatgen data_Zr2Re3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30765384 _cell_length_b 5.30765385 _cell_length_c 8.56311420 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Re3W _chemical_formula_sum 'Zr4 Re6 W2' _cell_volume 208.91400262 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43868180 1 Zr Zr1 1 0.66666700 0.33333300 0.93868180 1 Zr Zr2 1 0.66666700 0.33333300 0.56131820 1 Zr Zr3 1 0.33333300 0.66666700 0.06131820 1 Re Re4 1 0.65727052 0.82863576 0.75000000 1 Re Re5 1 0.34273048 0.17136524 0.25000000 1 Re Re6 1 0.82863476 0.17136424 0.25000000 1 Re Re7 1 0.17136524 0.34273048 0.75000000 1 Re Re8 1 0.17136524 0.82863476 0.75000000 1 Re Re9 1 0.82863476 0.65726952 0.25000000 1 W W10 1 0.00000000 0.00000000 0.50000000 1 W W11 1 1.00000000 1.00000000 0.00000000 1 " CrRe3,subst7894,0.7685605921419698,210.85772188709657,172.88157839089888,7.779984204109526,"# generated using pymatgen data_CrRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82085809 _cell_length_b 3.82085809 _cell_length_c 3.82085809 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe3 _chemical_formula_sum 'Cr1 Re3' _cell_volume 55.78054104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000000 1 Re Re2 1 0.50000000 0.00000000 0.50000000 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " Ti3Co2Ru,agm003435722,0.7000027797168545,206.33428010291783,171.3088208453807,6.184778969780035,"# generated using pymatgen data_Ti3Co2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00277638 _cell_length_b 3.00277638 _cell_length_c 8.74735184 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Co2Ru _chemical_formula_sum 'Ti3 Co2 Ru1' _cell_volume 78.87194986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.67395053 1 Ti Ti2 1 0.00000000 0.00000000 0.32604944 1 Co Co3 1 0.50000000 0.50000000 0.83790143 1 Co Co4 1 0.50000000 0.50000000 0.16209857 1 Ru Ru5 1 0.50000000 0.50000000 0.50000000 1 " BeSiNiRu,agm001304759,0.2608140632774213,342.0158249068822,262.42561219669284,0.0254938010216186,"# generated using pymatgen data_BeSiNiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91789775 _cell_length_b 3.91789775 _cell_length_c 3.91789775 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiNiRu _chemical_formula_sum 'Be1 Si1 Ni1 Ru1' _cell_volume 42.52499742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.50000000 1.50000000 -0.50000000 1 " B2Ru3La,agm003195432,0.7134258902527307,283.07021480605897,167.36168814604085,6.368863585163116,"# generated using pymatgen data_LaB2Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54581260 _cell_length_b 5.54581066 _cell_length_c 2.99745071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaB2Ru3 _chemical_formula_sum 'La1 B2 Ru3' _cell_volume 79.83859008 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66666672 0.33333345 0.00000000 1 B B2 1 0.33333351 0.66666701 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.49999963 1 Ru Ru4 1 0.00000012 0.50000023 0.49999963 1 Ru Ru5 1 0.50000012 0.50000023 0.49999963 1 " Al4Nb2La,agm002327485,0.5687244208137707,243.49277242809956,187.98458099852243,3.738360455449425,"# generated using pymatgen data_La(NbAl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64170302 _cell_length_b 5.64170302 _cell_length_c 5.64170302 _cell_angle_alpha 123.15677334 _cell_angle_beta 76.90689403 _cell_angle_gamma 76.90689403 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(NbAl2)2 _chemical_formula_sum 'La1 Nb2 Al4' _cell_volume 132.21131644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000026 -0.24999974 1 Nb Nb2 1 -0.50000000 0.75000026 0.25000026 1 Al Al3 1 -0.38370520 0.69185299 0.69185299 1 Al Al4 1 0.38370520 0.30814779 0.30814779 1 Al Al5 1 0.00000000 0.69185299 0.30814779 1 Al Al6 1 0.00000000 0.30814740 -0.30814740 1 " Ta3W,agm002321395,0.6034946960391419,185.35591409408704,163.24136783420923,3.908638951871093,"# generated using pymatgen data_Ta3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58309279 _cell_length_b 4.58309279 _cell_length_c 4.58309279 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3W _chemical_formula_sum 'Ta3 W1' _cell_volume 68.07081554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ta Ta2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Tc2RuW,agm003184452,1.028706710865115,202.2678300801062,182.17838660152367,14.076358605556129,"# generated using pymatgen data_Tc2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84007496 _cell_length_b 3.84007496 _cell_length_c 3.88586785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2RuW _chemical_formula_sum 'Tc2 Ru1 W1' _cell_volume 57.30168994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.49999980 1 W W3 1 0.50000000 0.50000000 0.49999980 1 " LiRh7,agm002158756,0.5379940681614668,229.08910703644415,217.61783972046368,3.558658796878009,"# generated using pymatgen data_LiRh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31532791 _cell_length_b 5.31532791 _cell_length_c 5.31532791 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRh7 _chemical_formula_sum 'Li1 Rh7' _cell_volume 106.18793781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 " NbMoTa,agm001271502,0.5072623296365091,234.43205360693065,201.22091988242,2.64630846185426,"# generated using pymatgen data_TaNbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49469256 _cell_length_b 4.49469099 _cell_length_c 2.86881394 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbMo _chemical_formula_sum 'Ta1 Nb1 Mo1' _cell_volume 50.19180270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.98809683 1 Nb Nb1 1 0.33333351 0.66666701 0.34965649 1 Mo Mo2 1 0.66666672 0.33333345 0.66224542 1 " Li2NiSn,agm002156486,0.2472521302855516,295.12024102257027,212.7602195607836,0.0095914435261427,"# generated using pymatgen data_Li2NiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30506115 _cell_length_b 4.30506115 _cell_length_c 4.30506115 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2NiSn _chemical_formula_sum 'Li2 Ni1 Sn1' _cell_volume 56.41868699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " TcW2,agm003283268,0.7719652275274737,218.97709095189805,204.3063454772938,9.233320567431011,"# generated using pymatgen data_TcW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17733798 _cell_length_b 5.17733798 _cell_length_c 5.17733798 _cell_angle_alpha 50.46351569 _cell_angle_beta 35.08654558 _cell_angle_gamma 35.08654558 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcW2 _chemical_formula_sum 'Tc1 W2' _cell_volume 45.62398489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33195008 0.33195008 1 W W2 1 0.00000000 0.66805019 0.66805019 1 " TiNb2Mo3,agm003413955,0.5630426878433967,255.38090788171883,224.28012175642607,4.302706346628229,"# generated using pymatgen data_TiNb2Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17463356 _cell_length_b 3.17463356 _cell_length_c 9.51177040 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Mo3 _chemical_formula_sum 'Ti1 Nb2 Mo3' _cell_volume 95.86245878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 0.83107161 1 Nb Nb2 1 0.50000000 0.50000000 0.16892836 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 0.00000000 0.00000000 0.66463766 1 Mo Mo5 1 0.00000000 0.00000000 0.33536231 1 " OAlY3,agm002363647,0.3662455066403483,294.33738777160494,211.56576897950376,0.5233483381532732,"# generated using pymatgen data_Y3AlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67279721 _cell_length_b 4.67279721 _cell_length_c 4.67279721 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3AlO _chemical_formula_sum 'Y3 Al1 O1' _cell_volume 102.03068468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Al Al3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " LiPdIn2,agm002695798,0.3555380274090441,182.06618862577184,120.86848008783733,0.2439040840233125,"# generated using pymatgen data_LiIn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60607822 _cell_length_b 4.60607822 _cell_length_c 4.60607822 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIn2Pd _chemical_formula_sum 'Li1 In2 Pd1' _cell_volume 69.10014013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " Ti2TcPt,agm002744850,0.5001116445678004,227.55540912192947,179.79297146095374,2.2382210608939257,"# generated using pymatgen data_Ti2TcPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36986434 _cell_length_b 4.36986434 _cell_length_c 4.36986434 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcPt _chemical_formula_sum 'Ti2 Tc1 Pt1' _cell_volume 59.00500698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " V2TcOs,agm001229917,0.6514941291536327,279.1619203259156,254.72993120937443,7.5988067482108415,"# generated using pymatgen data_V2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22961182 _cell_length_b 4.22961182 _cell_length_c 2.98264613 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2TcOs _chemical_formula_sum 'V2 Tc1 Os1' _cell_volume 53.35839440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os3 1 0.00000000 0.00000000 0.50000014 1 " RuRhHf2,agm001221996,0.4578748756227881,182.2839363923584,168.4990911332665,1.4343063724576393,"# generated using pymatgen data_Hf2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56108049 _cell_length_b 4.56108049 _cell_length_c 3.20916255 _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 66.76166944 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.50000014 1 Rh Rh3 1 0.50000000 0.50000000 0.50000014 1 " Cr2Ga,agm002145055,0.4606893671120127,336.9715432080104,303.0072972985715,2.6536299278626894,"# generated using pymatgen data_Cr2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66821598 _cell_length_b 4.66821598 _cell_length_c 4.66821598 _cell_angle_alpha 52.99008992 _cell_angle_beta 36.77654020 _cell_angle_gamma 36.77654020 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Ga _chemical_formula_sum 'Cr2 Ga1' _cell_volume 36.24072880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.31730778 0.31730778 1 Cr Cr1 1 0.00000000 0.68269257 0.68269257 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 " Be4AlRu,agm003202331,0.3983944104730446,573.0118449257789,442.9720194247221,1.847326046477348,"# generated using pymatgen data_Be4AlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30942900 _cell_length_b 4.30942900 _cell_length_c 4.30942900 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4AlRu _chemical_formula_sum 'Be4 Al1 Ru1' _cell_volume 56.59058628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37638500 1.62361520 -0.37638500 1 Be Be1 1 -0.37638500 1.62361520 -0.87084520 1 Be Be2 1 -0.37638500 1.12915500 -0.37638500 1 Be Be3 1 -0.87084520 1.62361520 -0.37638500 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 Ru Ru5 1 -0.75000000 2.25000000 -0.75000000 1 " TiCr4Hf,agm001186133,0.2562723921057759,322.2037844743677,287.2556172990764,0.0219014176457874,"# generated using pymatgen data_HfTiCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87563832 _cell_length_b 4.87563832 _cell_length_c 4.87563832 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiCr4 _chemical_formula_sum 'Hf1 Ti1 Cr4' _cell_volume 81.95575362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 -0.87554120 1.62518040 -0.37481960 1 Cr Cr3 1 -0.37481960 1.12445880 -0.37481960 1 Cr Cr4 1 -0.37481960 1.62518040 -0.87554120 1 Cr Cr5 1 -0.37481960 1.62518040 -0.37481960 1 " Cu2ZnPd,agm002146037,0.1227459597716054,211.2265059736319,190.11982775884928,4.976557953627446e-32,"# generated using pymatgen data_ZnCu2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67321850 _cell_length_b 3.67321850 _cell_length_c 3.75360322 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu2Pd _chemical_formula_sum 'Zn1 Cu2 Pd1' _cell_volume 50.64561966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Cu Cu2 1 0.50000000 0.00000000 0.50000010 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 " HNiNbRh2,agm001616430,0.1580043611003251,311.88732592286624,244.96808322509293,2.8981912319451117e-09,"# generated using pymatgen data_NbNiHRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89410130 _cell_length_b 3.89410130 _cell_length_c 3.71434180 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNiHRh2 _chemical_formula_sum 'Nb1 Ni1 H1 Rh2' _cell_volume 56.32437174 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 0.50000010 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.50000000 0.00000000 1 " RuOs,agm002181199,0.4784122425570812,265.663201468405,248.80480565280791,2.571032694731194,"# generated using pymatgen data_OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71353500 _cell_length_b 2.71353405 _cell_length_c 4.27054781 _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 'Os1 Ru1' _cell_volume 27.23233445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ru Ru1 1 0.66666672 0.33333345 0.50000013 1 " ScZr,agm002017886,0.6307458518821294,193.63363823843488,171.9707989207006,4.6897497134796735,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18297392 _cell_length_b 5.08205075 _cell_length_c 5.61947361 _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 90.90080181 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000006 0.33764944 1 Zr Zr1 1 0.50000000 0.75000019 0.66235039 1 Sc Sc2 1 0.00000000 0.25000006 0.83786791 1 Sc Sc3 1 0.00000000 0.75000019 0.16213192 1 " BeSc2Cd,agm003172488,0.2862471107351448,336.50973887750627,246.11464436161896,0.0738656810321208,"# generated using pymatgen data_Sc2BeCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23085546 _cell_length_b 3.23085546 _cell_length_c 6.97331365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BeCd _chemical_formula_sum 'Sc2 Be1 Cd1' _cell_volume 72.79042563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.78548265 1 Sc Sc1 1 0.00000000 0.00000000 0.21451716 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.49999991 1 " GeRhPt,agm001234844,0.1577695171319582,215.0264986528097,174.20216178310892,1.8469542739847686e-09,"# generated using pymatgen data_GePtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05194646 _cell_length_b 4.05194646 _cell_length_c 4.05194646 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePtRh _chemical_formula_sum 'Ge1 Pt1 Rh1' _cell_volume 47.04095148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " Ir2La4Ru6,subst604006,1.201523951528488,138.9988935944956,109.31026424812153,10.70749276417032,"# generated using pymatgen data_La2IrRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29710196 _cell_length_b 5.29710196 _cell_length_c 9.06776859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2IrRu3 _chemical_formula_sum 'La4 Ir2 Ru6' _cell_volume 220.34729573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.42965336 1 La La1 1 0.66666700 0.33333300 0.57034664 1 La La2 1 0.66666700 0.33333300 0.92965336 1 La La3 1 0.33333300 0.66666700 0.07034664 1 Ir Ir4 1 0.00000000 1.00000000 0.50000000 1 Ir Ir5 1 0.00000000 1.00000000 1.00000000 1 Ru Ru6 1 0.83076618 0.16923382 0.25000000 1 Ru Ru7 1 0.83076618 0.66153336 0.25000000 1 Ru Ru8 1 0.33846664 0.16923382 0.25000000 1 Ru Ru9 1 0.16923282 0.83076718 0.75000000 1 Ru Ru10 1 0.16923382 0.33846664 0.75000000 1 Ru Ru11 1 0.66153336 0.83076618 0.75000000 1 " VZnRuRh,agm001310968,0.1361228939885212,269.60332967433203,247.14325756488407,6.006068306710912e-17,"# generated using pymatgen data_VZnRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19686412 _cell_length_b 4.19686412 _cell_length_c 4.19686412 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnRuRh _chemical_formula_sum 'V1 Zn1 Ru1 Rh1' _cell_volume 52.27086974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " Cr2Ir2,subst527582,0.6866101342468832,246.9185725989022,195.12635415446297,6.717640453641504,"# generated using pymatgen data_CrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68474104 _cell_length_b 4.37783396 _cell_length_c 4.37783396 _cell_angle_alpha 98.62752379 _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 50.87198323 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69296077 0.69296077 1 Cr Cr1 1 0.00000000 0.30703923 0.30703923 1 Ir Ir2 1 0.50000000 0.79295829 0.20704171 1 Ir Ir3 1 0.50000000 0.20704171 0.79295829 1 " Be2Hf,agm003295548,0.3124844414281558,468.5376986032416,296.33199902717644,0.2127777992518123,"# generated using pymatgen data_HfBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76508261 _cell_length_b 3.76508129 _cell_length_c 6.27548909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBe2 _chemical_formula_sum 'Hf2 Be4' _cell_volume 77.04190741 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000006 1 Hf Hf1 1 0.00000000 0.00000000 0.75000024 1 Be Be2 1 0.66666672 0.33333345 0.48051015 1 Be Be3 1 0.33333351 0.66666701 0.98051027 1 Be Be4 1 0.33333351 0.66666701 0.51949015 1 Be Be5 1 0.66666672 0.33333345 0.01948997 1 " HAlSiLa,agm002216226,0.5140178789876799,444.49545067464817,223.45152376772637,3.1051055730793284,"# generated using pymatgen data_LaAlSiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21747779 _cell_length_b 4.21747632 _cell_length_c 4.43475803 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlSiH _chemical_formula_sum 'La1 Al1 Si1 H1' _cell_volume 68.31341030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.99284169 1 Al Al1 1 0.33333351 0.66666701 0.49198597 1 Si Si2 1 0.66666672 0.33333345 0.53978036 1 H H3 1 0.33333351 0.66666701 0.08217094 1 " LiBePd2,agm001211419,0.1655789029073622,393.94645740417866,273.7299201354386,6.954693932348361e-08,"# generated using pymatgen data_LiBePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01975602 _cell_length_b 4.01975602 _cell_length_c 2.83913760 _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 45.87603012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999972 1 Be Be1 1 0.50000000 0.50000000 0.49999972 1 Pd Pd2 1 0.50000000 0.00000000 0.00000000 1 Pd Pd3 1 0.00000000 0.50000000 0.00000000 1 " Cr2Os2,subst529167,0.8694413576058856,247.94113071143252,216.31269676261357,12.51352160611584,"# generated using pymatgen data_CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52338695 _cell_length_b 5.02155569 _cell_length_c 2.65649975 _cell_angle_alpha 74.66401096 _cell_angle_beta 89.99191341 _cell_angle_gamma 117.44650004 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrOs _chemical_formula_sum 'Cr2 Os2' _cell_volume 51.11444739 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00161965 1.00199148 -0.00116983 1 Cr Cr1 1 0.08167719 0.49797275 0.25118674 1 Os Os2 1 0.49689555 0.99807484 0.50091502 1 Os Os3 1 0.58647461 0.50196093 0.74906807 1 " AlSc2Zr,agm003169440,0.551723660740981,212.1972701413829,177.2971740964809,3.177433074865744,"# generated using pymatgen data_ZrSc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21386676 _cell_length_b 3.21386676 _cell_length_c 8.11041130 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Al _chemical_formula_sum 'Zr1 Sc2 Al1' _cell_volume 83.77194790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.73092601 1 Sc Sc2 1 0.00000000 0.00000000 0.26907414 1 Al Al3 1 0.50000000 0.50000000 0.50000008 1 " Be4ReOs,agm003195941,0.4781723471578685,409.754144933607,280.685452353007,2.9059010829352725,"# generated using pymatgen data_Be4ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32878147 _cell_length_b 4.32878147 _cell_length_c 4.32878147 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4ReOs _chemical_formula_sum 'Be4 Re1 Os1' _cell_volume 57.35641351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37389980 1.12169940 -0.37389980 1 Be Be1 1 -0.37389980 1.62610020 -0.37389980 1 Be Be2 1 -0.37389980 1.62610020 -0.87830060 1 Be Be3 1 -0.87830060 1.62610020 -0.37389980 1 Re Re4 1 0.00000000 0.00000000 0.00000000 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " TcTa2Re,agm003190094,0.1441277340203251,257.139955901512,236.8299118738053,4.0962211509579483e-13,"# generated using pymatgen data_Ta2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16148456 _cell_length_b 3.16148456 _cell_length_c 6.32145161 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReTc _chemical_formula_sum 'Ta2 Re1 Tc1' _cell_volume 63.18281179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75101939 1 Ta Ta1 1 0.00000000 0.00000000 0.24898046 1 Re Re2 1 0.50000000 0.50000000 0.49999995 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " MgNiGaRu,agm001911511,0.1251412614168738,244.1763925391119,203.8019002886898,9.897587979991916e-28,"# generated using pymatgen data_MgGaNiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20723053 _cell_length_b 4.20723053 _cell_length_c 4.20723053 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaNiRu _chemical_formula_sum 'Mg1 Ga1 Ni1 Ru1' _cell_volume 52.65916042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 " LiZnGaRu,agm002342418,0.2962050276431887,224.0846143667705,162.6986783774961,0.0699411021600407,"# generated using pymatgen data_LiZnGaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20508234 _cell_length_b 4.20508234 _cell_length_c 4.20508234 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnGaRu _chemical_formula_sum 'Li1 Zn1 Ga1 Ru1' _cell_volume 52.57853893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga2 1 0.75000000 0.75000000 0.75000000 1 Ru Ru3 1 1.00000000 0.00000000 1.00000000 1 " Nb8Rh2Si2,subst50697,0.9338831107288048,202.9720410955836,169.8352446430628,11.225097193343627,"# generated using pymatgen data_Nb4SiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21349089 _cell_length_b 6.21349089 _cell_length_c 5.11228018 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4SiRh _chemical_formula_sum 'Nb8 Si2 Rh2' _cell_volume 197.37219909 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.34442842 0.15822548 0.50000000 1 Nb Nb1 1 0.65557158 0.84177452 0.50000000 1 Nb Nb2 1 0.15822548 0.65557158 0.50000000 1 Nb Nb3 1 0.84177452 0.34442842 0.50000000 1 Nb Nb4 1 0.34442842 0.84177452 0.00000000 1 Nb Nb5 1 0.84177452 0.65557158 0.00000000 1 Nb Nb6 1 0.15822548 0.34442842 0.00000000 1 Nb Nb7 1 0.65557158 0.15822548 0.00000000 1 Si Si8 1 0.50000000 0.50000000 0.75000000 1 Si Si9 1 0.50000000 0.50000000 0.25000000 1 Rh Rh10 1 0.00000000 0.00000000 0.75000000 1 Rh Rh11 1 0.00000000 0.00000000 0.25000000 1 " H3LiLa,agm002486458,0.4415683970645204,510.4791681854906,234.28121267340063,1.6874633253020503,"# generated using pymatgen data_LiLaH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72961239 _cell_length_b 3.72961239 _cell_length_c 3.72961239 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaH3 _chemical_formula_sum 'Li1 La1 H3' _cell_volume 51.87894030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 La La1 1 0.50000000 0.50000000 0.50000000 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 " La4Os2Ru6,subst193785,1.181826399726382,143.9818146886314,113.4846108372696,10.865499826671652,"# generated using pymatgen data_La2OsRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50132904 _cell_length_b 5.50132904 _cell_length_c 8.37198931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2OsRu3 _chemical_formula_sum 'La4 Os2 Ru6' _cell_volume 219.42926073 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43272408 1 La La1 1 0.66666700 0.33333400 0.93272408 1 La La2 1 0.66666700 0.33333400 0.56727592 1 La La3 1 0.33333300 0.66666700 0.06727592 1 Os Os4 1 1.00000000 0.00000000 0.50000000 1 Os Os5 1 1.00000000 0.00000000 0.00000000 1 Ru Ru6 1 0.66270081 0.83135040 0.75000000 1 Ru Ru7 1 0.33729919 0.16864960 0.25000000 1 Ru Ru8 1 0.83134940 0.16864860 0.25000000 1 Ru Ru9 1 0.16865060 0.33730019 0.75000000 1 Ru Ru10 1 0.16865060 0.83135040 0.75000000 1 Ru Ru11 1 0.83135040 0.66269981 0.25000000 1 " ScRh2Tl,agm002734719,0.1156573658409666,207.56740903657135,172.45535365843213,6.053934485573275e-58,"# generated using pymatgen data_ScTlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53055201 _cell_length_b 4.53055201 _cell_length_c 4.53055201 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTlRh2 _chemical_formula_sum 'Sc1 Tl1 Rh2' _cell_volume 65.75645073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Tl Tl1 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 " LiMg2Ag,agm002694976,0.2279273175935132,302.8906142902319,232.39425976702668,0.0026075860399101,"# generated using pymatgen data_LiMg2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67068609 _cell_length_b 4.67068609 _cell_length_c 4.67068609 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Ag _chemical_formula_sum 'Li1 Mg2 Ag1' _cell_volume 72.04884799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ag Ag3 1 0.00000000 0.00000000 0.00000000 1 " VPd2Ag,agm001133610,0.4114913535068694,244.66750434090625,220.40905747264205,1.100272313364953,"# generated using pymatgen data_VAgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74586561 _cell_length_b 2.74586561 _cell_length_c 7.73364536 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAgPd2 _chemical_formula_sum 'V1 Ag1 Pd2' _cell_volume 58.30996871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ag Ag1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.72871589 1 Pd Pd3 1 0.00000000 0.00000000 0.27128429 1 " MgAlCuPt,agm001298040,0.3438004349466173,213.4139889531791,135.49044829603855,0.2140985569668774,"# generated using pymatgen data_MgAlCuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31637575 _cell_length_b 4.31637575 _cell_length_c 4.31637575 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlCuPt _chemical_formula_sum 'Mg1 Al1 Cu1 Pt1' _cell_volume 56.86469742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Pt Pt3 1 -0.25000000 0.75000000 -0.25000000 1 " BSHf2,agm005110774,0.4269117873664976,409.6748211182367,240.52719382462467,1.4633044781762317,"# generated using pymatgen data_Hf2BS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39346261 _cell_length_b 6.39346358 _cell_length_c 6.39346261 _cell_angle_alpha 31.07802951 _cell_angle_beta 31.07798140 _cell_angle_gamma 31.07802951 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2BS _chemical_formula_sum 'Hf2 B1 S1' _cell_volume 61.78526171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.93141161 0.93141161 0.93141161 1 Hf Hf1 1 0.73676565 0.73676565 0.73676565 1 B B2 1 0.33128475 0.33128475 0.33128475 1 S S3 1 0.50051201 0.50051201 0.50051201 1 " HV2RhPt,agm001617572,0.3389093201354987,463.66743726363177,303.74328957719155,0.4302723450423295,"# generated using pymatgen data_V2HPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81759286 _cell_length_b 3.81759286 _cell_length_c 3.81327516 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2HPtRh _chemical_formula_sum 'V2 H1 Pt1 Rh1' _cell_volume 55.57473045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 H H2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.50000000 0.50000000 0.50000020 1 Rh Rh4 1 0.00000000 0.00000000 0.50000020 1 " Ru3W,agm003162914,0.5576524692148577,242.1870660750588,227.43522493589643,4.216493481151587,"# generated using pymatgen data_Ru3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81912271 _cell_length_b 3.81912271 _cell_length_c 3.81912271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru3W _chemical_formula_sum 'Ru3 W1' _cell_volume 55.70457168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " O6WOs,agm003762559,0.1679199402200033,730.2198680629302,527.763555645415,2.9679265826356426e-07,"# generated using pymatgen data_OsWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31354267 _cell_length_b 5.31354267 _cell_length_c 5.31354267 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsWO6 _chemical_formula_sum 'Os1 W1 O6' _cell_volume 106.08097912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 -0.50000000 1.50000000 -0.50000000 1 O O2 1 -0.24768700 1.24768700 -0.24768700 1 O O3 1 -0.24768700 1.75231300 -0.75231300 1 O O4 1 -0.24768700 1.24768700 -0.75231300 1 O O5 1 -0.75231300 1.24768700 -0.24768700 1 O O6 1 -0.75231300 1.75231300 -0.75231300 1 O O7 1 -0.75231300 1.75231300 -0.24768700 1 " ScLa,agm003273122,0.6870848130554031,139.65218892698627,116.871962870117,4.024517659083617,"# generated using pymatgen data_LaSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78207689 _cell_length_b 5.78207736 _cell_length_c 5.78207689 _cell_angle_alpha 34.75107292 _cell_angle_beta 34.75104988 _cell_angle_gamma 34.75107292 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSc _chemical_formula_sum 'La1 Sc1' _cell_volume 56.05688771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000025 0.50000025 0.50000025 1 " Bi3Nb3S3,subst1903012,0.6240014933027624,214.1708452240861,151.69170557099258,4.029212158987769,"# generated using pymatgen data_NbBiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27722525 _cell_length_b 3.27722525 _cell_length_c 20.93157953 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbBiS _chemical_formula_sum 'Nb3 Bi3 S3' _cell_volume 194.69070533 _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 S S0 1 0.00000000 0.00000000 0.21151026 1 S S1 1 0.33333300 0.66666700 0.87817961 1 S S2 1 0.66666700 0.33333300 0.54486330 1 Nb Nb3 1 0.00000000 0.00000000 0.95130208 1 Nb Nb4 1 0.33333300 0.66666700 0.61799265 1 Nb Nb5 1 0.66666700 0.33333300 0.28464184 1 Bi Bi6 1 0.00000000 0.00000000 0.40163799 1 Bi Bi7 1 0.33333300 0.66666700 0.06830046 1 Bi Bi8 1 0.66666700 0.33333300 0.73498483 1 " V2MoRh,agm001150748,0.8544650199702941,202.6481912951955,149.77955553796403,8.43432085259884,"# generated using pymatgen data_V2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01648207 _cell_length_b 3.01648207 _cell_length_c 6.01332684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoRh _chemical_formula_sum 'V2 Mo1 Rh1' _cell_volume 54.71624760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.76031934 1 V V1 1 0.00000000 0.00000000 0.23968086 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000010 1 " Ti3Co2Mo,agm003435939,0.4909386401688756,253.3892488742416,221.5625807077899,2.5548501884297936,"# generated using pymatgen data_Ti3Co2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02171246 _cell_length_b 3.02171246 _cell_length_c 8.90810502 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Co2Mo _chemical_formula_sum 'Ti3 Co2 Mo1' _cell_volume 81.33764586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.67440879 1 Ti Ti2 1 0.00000000 0.00000000 0.32559138 1 Co Co3 1 0.50000000 0.50000000 0.84501864 1 Co Co4 1 0.50000000 0.50000000 0.15498153 1 Mo Mo5 1 0.50000000 0.50000000 0.50000007 1 " NaS2Zr,agm002225340,0.9881876741899704,173.28816781222886,111.28979170751924,8.182728161817838,"# generated using pymatgen data_NaZrS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59719056 _cell_length_b 3.59718930 _cell_length_c 6.96998477 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZrS2 _chemical_formula_sum 'Na1 Zr1 S2' _cell_volume 78.10685425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.33333351 0.66666701 0.22296163 1 S S3 1 0.66666672 0.33333345 0.77703831 1 " NTi2Sn,agm005103457,0.4476916807885966,413.9199290107487,309.2316636193987,2.376539483298666,"# generated using pymatgen data_Ti2SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05526507 _cell_length_b 7.05526458 _cell_length_c 7.05526507 _cell_angle_alpha 25.21932737 _cell_angle_beta 25.21935434 _cell_angle_gamma 25.21932737 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnN _chemical_formula_sum 'Ti2 Sn1 N1' _cell_volume 56.10649602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.94581722 0.94581722 0.94581722 1 Ti Ti1 1 0.72091134 0.72091134 0.72091134 1 Sn Sn2 1 0.50070510 0.50070510 0.50070510 1 N N3 1 0.33258083 0.33258083 0.33258083 1 " LiTiZn2,agm001115791,0.5012415487854517,245.299390629658,197.15891895216592,2.476051110967225,"# generated using pymatgen data_LiTiZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77255466 _cell_length_b 2.77255466 _cell_length_c 7.48660459 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiZn2 _chemical_formula_sum 'Li1 Ti1 Zn2' _cell_volume 57.54997377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 1 Zn Zn2 1 0.00000000 0.00000000 0.75706680 1 Zn Zn3 1 0.00000000 0.00000000 0.24293320 1 " YOs2,agm002192662,0.9348933773603332,148.56536428302536,135.50352756090803,8.925816514516148,"# generated using pymatgen data_YOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30107970 _cell_length_b 5.30107970 _cell_length_c 5.30107970 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YOs2 _chemical_formula_sum 'Y2 Os4' _cell_volume 105.33628623 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.50000000 1 Y Y1 1 0.25000000 0.25000000 0.25000000 1 Os Os2 1 0.87500000 0.87500000 0.37500000 1 Os Os3 1 0.37500000 0.87500000 0.87500000 1 Os Os4 1 0.87500000 0.37500000 0.87500000 1 Os Os5 1 0.87500000 0.87500000 0.87500000 1 " CSc2ZrSn,agm001618902,0.2980163922481913,328.83154934264815,228.4062148622716,0.1044131246063183,"# generated using pymatgen data_ZrSc2SnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47265498 _cell_length_b 4.47265498 _cell_length_c 4.52582143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2SnC _chemical_formula_sum 'Zr1 Sc2 Sn1 C1' _cell_volume 90.53743995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Sn Sn3 1 0.50000000 0.50000000 0.49999990 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Ni2GaY,agm002348293,0.3273311063669555,193.096379261942,159.79666229785957,0.1712890857965776,"# generated using pymatgen data_YGaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04569023 _cell_length_b 5.04568836 _cell_length_c 5.04569023 _cell_angle_alpha 47.82758076 _cell_angle_beta 47.82760282 _cell_angle_gamma 47.82758076 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGaNi2 _chemical_formula_sum 'Y1 Ga1 Ni2' _cell_volume 64.61567370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga1 1 0.49999946 0.50000052 0.49999946 1 Ni Ni2 1 0.79809103 0.79809274 0.79809103 1 Ni Ni3 1 0.20190784 0.20190827 0.20190784 1 " VRe,agm001191761,0.2976873676881464,327.06802015549044,297.1656210082853,0.1341781648249453,"# generated using pymatgen data_VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00594562 _cell_length_b 3.00594562 _cell_length_c 3.00594562 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRe _chemical_formula_sum 'V1 Re1' _cell_volume 27.16085018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Re Re1 1 0.50000000 0.50000000 0.50000000 1 " BeHf2Re,agm001149446,0.4278966572243844,294.12845485672,208.14732245506588,1.2804096089865444,"# generated using pymatgen data_Hf2BeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24730758 _cell_length_b 3.24730758 _cell_length_c 6.15910659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2BeRe _chemical_formula_sum 'Hf2 Be1 Re1' _cell_volume 64.94781918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75357068 1 Hf Hf1 1 0.00000000 0.00000000 0.24642916 1 Be Be2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.50000000 0.50000000 0.49999995 1 " ScNi2Sn,agm002354564,0.4379858737586199,168.72583875277542,145.07134854194518,1.0012701377987423,"# generated using pymatgen data_ScNi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36919829 _cell_length_b 4.36919829 _cell_length_c 4.36919829 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNi2Sn _chemical_formula_sum 'Sc1 Ni2 Sn1' _cell_volume 58.97803070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75000000 0.75000000 0.75000000 1 Ni Ni2 1 0.25000000 0.25000000 0.25000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " ScZnRh2,agm002354314,0.1826812883510958,222.4782598293889,178.76767140598056,4.886252871879467e-06,"# generated using pymatgen data_ScZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25747777 _cell_length_b 4.25747777 _cell_length_c 3.18647092 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnRh2 _chemical_formula_sum 'Sc1 Zn1 Rh2' _cell_volume 57.75834446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000027 1 Rh Rh3 1 0.50000000 0.00000000 0.50000027 1 " Zr3Hf,agm001829380,0.6941910059632698,168.86406715010847,145.1200829715995,5.125302593528304,"# generated using pymatgen data_HfZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18337874 _cell_length_b 5.07992756 _cell_length_c 5.51029171 _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 89.10876444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.99969427 1 Zr Zr1 1 0.00000000 0.49999994 0.33205186 1 Zr Zr2 1 0.50000000 0.00000000 0.50007406 1 Zr Zr3 1 0.50000000 0.49999994 0.83472663 1 " Ni5Ta,agm002377789,0.2355334206870422,228.15755538849535,183.62028846293785,0.0037424816223893,"# generated using pymatgen data_TaNi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59750452 _cell_length_b 4.59750452 _cell_length_c 4.59750452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNi5 _chemical_formula_sum 'Ta1 Ni5' _cell_volume 68.71499153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.37558350 1.62441650 -0.37558350 1 Ni Ni2 1 -0.37558350 1.12675050 -0.37558350 1 Ni Ni3 1 -0.37558350 1.62441650 -0.87324950 1 Ni Ni4 1 -0.87324950 1.62441650 -0.37558350 1 Ni Ni5 1 -0.75000000 2.25000000 -0.75000000 1 " NbMo2Ta,agm001146427,0.2910074509048551,262.4660617956432,236.79116297371007,0.0847051691028367,"# generated using pymatgen data_TaNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19726647 _cell_length_b 3.19726647 _cell_length_c 6.38120033 _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 65.23190250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Mo Mo2 1 0.00000000 0.00000000 0.75032693 1 Mo Mo3 1 0.00000000 0.00000000 0.24967307 1 " AlScRu2,agm002135346,0.5486736429995231,226.15371170277103,196.68163572375497,3.4548753043115066,"# generated using pymatgen data_ScAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34643513 _cell_length_b 4.34643513 _cell_length_c 4.34643513 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlRu2 _chemical_formula_sum 'Sc1 Al1 Ru2' _cell_volume 58.06101310 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " OScYLa2,agm001641515,0.4352274170760126,167.69541025805913,131.10450723986366,0.877967473014834,"# generated using pymatgen data_La2YScO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30587624 _cell_length_b 5.30587624 _cell_length_c 4.24473283 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2YScO _chemical_formula_sum 'La2 Y1 Sc1 O1' _cell_volume 119.49908847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999988 1 Sc Sc3 1 0.00000000 0.00000000 0.49999988 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " MnNb2Re,agm002701846,0.1992220134064689,296.46103824787747,278.09899542069843,0.0001355300096393,"# generated using pymatgen data_MnNb2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39755963 _cell_length_b 4.39755963 _cell_length_c 4.39755963 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb2Re _chemical_formula_sum 'Mn1 Nb2 Re1' _cell_volume 60.13401650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Nb Nb2 1 -0.75000000 2.25000000 -0.75000000 1 Re Re3 1 -0.50000000 1.50000000 -0.50000000 1 " CuZn2Ta,agm003178164,0.2741227697432341,202.4548029975021,176.23234170746528,0.0322183569925126,"# generated using pymatgen data_TaZn2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78918353 _cell_length_b 2.78918353 _cell_length_c 7.13467846 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZn2Cu _chemical_formula_sum 'Ta1 Zn2 Cu1' _cell_volume 55.50455031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Zn Zn1 1 0.00000000 0.00000000 0.77852212 1 Zn Zn2 1 0.00000000 0.00000000 0.22147780 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " Mo2RhOs,agm003183226,1.0936307512109913,197.43655825947835,158.15629453933735,13.533137102958865,"# generated using pymatgen data_Mo2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75879129 _cell_length_b 4.41488819 _cell_length_c 4.74931162 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2OsRh _chemical_formula_sum 'Mo2 Os1 Rh1' _cell_volume 57.84545237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04967015 1 Mo Mo1 1 0.00000000 0.49999994 0.70113522 1 Os Os2 1 0.50000000 0.00000000 0.55169400 1 Rh Rh3 1 0.50000000 0.49999994 0.19750081 1 " Cr4MoHf,agm001173507,0.7050469241156693,279.9846357667344,242.00543716166408,8.882884239785419,"# generated using pymatgen data_HfCr4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85646285 _cell_length_b 4.85646285 _cell_length_c 4.85646285 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCr4Mo _chemical_formula_sum 'Hf1 Cr4 Mo1' _cell_volume 80.99257648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.87653540 1.62551180 -0.37448820 1 Cr Cr2 1 -0.37448820 1.12346460 -0.37448820 1 Cr Cr3 1 -0.37448820 1.62551180 -0.87653540 1 Cr Cr4 1 -0.37448820 1.62551180 -0.37448820 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 " Zr4Re,agm005408522,0.7729727737892871,182.27644041366656,159.3046838787503,7.242480319963493,"# generated using pymatgen data_Zr4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78471261 _cell_length_b 5.78471261 _cell_length_c 5.78471261 _cell_angle_alpha 146.76364226 _cell_angle_beta 85.30844220 _cell_angle_gamma 85.30844220 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Re _chemical_formula_sum 'Zr4 Re1' _cell_volume 101.66491499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.18855430 0.58696270 0.22448300 1 Zr Zr1 1 0.81144570 0.41303730 0.77551700 1 Zr Zr2 1 0.36247970 0.22448300 0.41303730 1 Zr Zr3 1 0.63752030 0.77551700 0.58696270 1 Re Re4 1 0.00000000 0.00000000 0.00000000 1 " AlRhPt2,agm002197480,0.4202422947602812,184.9611962377752,148.35551262405554,0.8301510695372453,"# generated using pymatgen data_AlPt2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81433366 _cell_length_b 3.81433366 _cell_length_c 3.89496104 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPt2Rh _chemical_formula_sum 'Al1 Pt2 Rh1' _cell_volume 56.66833848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.50000010 1 Pt Pt2 1 0.50000000 0.00000000 0.50000010 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Al5CoZr,agm002134231,0.2268572373252006,339.6247307514145,297.6500065560887,0.0030509357256176,"# generated using pymatgen data_ZrAl5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07342676 _cell_length_b 4.07342676 _cell_length_c 6.66887579 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Co _chemical_formula_sum 'Zr1 Al5 Co1' _cell_volume 110.65535933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.30619277 1 Al Al2 1 0.00000000 0.50000000 0.69380716 1 Al Al3 1 0.50000000 0.00000000 0.30619277 1 Al Al4 1 0.50000000 0.00000000 0.69380716 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.49999994 1 " MnNb2,agm002345089,0.2912300365293947,274.95851972531506,250.54769133187597,0.0903426508996594,"# generated using pymatgen data_MnNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25616761 _cell_length_b 5.25616761 _cell_length_c 5.25616761 _cell_angle_alpha 49.06957613 _cell_angle_beta 34.14997255 _cell_angle_gamma 34.14997255 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb2 _chemical_formula_sum 'Mn1 Nb2' _cell_volume 45.55651230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.65646090 0.65646090 1 Nb Nb2 1 0.00000000 0.34353917 0.34353917 1 " B2Ni2Zr,agm002361163,0.3129483965288471,510.803268781081,393.5545288970188,0.2862303599778441,"# generated using pymatgen data_Zr(NiB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97353317 _cell_length_b 4.97353317 _cell_length_c 4.97353317 _cell_angle_alpha 58.11582899 _cell_angle_beta 40.17284219 _cell_angle_gamma 40.17284219 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(NiB)2 _chemical_formula_sum 'Zr1 Ni2 B2' _cell_volume 50.73704343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75000000 0.25000000 1 Ni Ni2 1 0.50000000 0.25000000 -0.25000000 1 B B3 1 0.00000000 0.60236273 0.60236273 1 B B4 1 0.00000000 0.39763731 0.39763731 1 " Ti2MoTc,agm001116552,0.7706988993608993,245.12295446682543,208.9640409258023,9.448279384981545,"# generated using pymatgen data_Ti2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08129728 _cell_length_b 3.08129728 _cell_length_c 6.26534658 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcMo _chemical_formula_sum 'Ti2 Tc1 Mo1' _cell_volume 59.48566239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.75830859 1 Ti Ti1 1 0.00000000 0.00000000 0.24169126 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.49999990 1 " Sc2ZnAg,agm003186175,0.3467904776652168,202.30634806436456,149.50162741048257,0.2518659223986687,"# generated using pymatgen data_Sc2ZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35001876 _cell_length_b 3.35001876 _cell_length_c 6.63842398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnAg _chemical_formula_sum 'Sc2 Zn1 Ag1' _cell_volume 74.50054748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75928943 1 Sc Sc1 1 0.00000000 0.00000000 0.24071057 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 " ScY,agm003157297,0.5987716713516863,164.51495019011756,142.53791603169662,3.333287678330884,"# generated using pymatgen data_YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41863241 _cell_length_b 3.41863241 _cell_length_c 4.63162472 _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 'Y1 Sc1' _cell_volume 54.13001824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.50000007 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 " VMoW2,agm001100398,0.2099692482068537,300.03375336786195,265.90356142129787,0.0005141483553073,"# generated using pymatgen data_VMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38339711 _cell_length_b 4.38339711 _cell_length_c 4.38339711 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoW2 _chemical_formula_sum 'V1 Mo1 W2' _cell_volume 59.55489344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 1.50000000 -0.50000000 1 W W2 1 -0.25000000 0.75000000 -0.25000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " Al2VCo,agm001155273,0.2196262108526837,334.7889158970649,296.5522073126145,0.0015818023191853,"# generated using pymatgen data_Al2VCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75475420 _cell_length_b 2.75475420 _cell_length_c 6.63435167 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2VCo _chemical_formula_sum 'Al2 V1 Co1' _cell_volume 50.34591006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78185725 1 Al Al1 1 0.00000000 0.00000000 0.21814292 1 V V2 1 0.50000000 0.50000000 0.50000008 1 Co Co3 1 0.50000000 0.50000000 0.00000000 1 " Be2NiRu,agm002138428,0.4185768977628076,357.728062767092,253.7721055790236,1.391839434303842,"# generated using pymatgen data_Be2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78501500 _cell_length_b 3.78501500 _cell_length_c 3.78501500 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiRu _chemical_formula_sum 'Be2 Ni1 Ru1' _cell_volume 38.34315266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " ScAgIn2,agm003167567,0.5675234285509313,140.7856438480499,104.19926707512025,2.058903646578334,"# generated using pymatgen data_ScIn2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37516503 _cell_length_b 5.37516503 _cell_length_c 5.37516503 _cell_angle_alpha 69.51586254 _cell_angle_beta 47.54786700 _cell_angle_gamma 47.54786700 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScIn2Ag _chemical_formula_sum 'Sc1 In2 Ag1' _cell_volume 82.94056790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.50000010 0.50000010 1 In In2 1 -0.50000000 0.75000005 0.25000005 1 Ag Ag3 1 0.50000000 0.25000005 -0.24999995 1 " HNb2Rh2,agm003407294,0.6326722763756055,341.7889792751064,209.6575588160113,5.80335529369856,"# generated using pymatgen data_Nb2HRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03723157 _cell_length_b 4.03723157 _cell_length_c 3.89375239 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2HRh2 _chemical_formula_sum 'Nb2 H1 Rh2' _cell_volume 63.46519981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Rh Rh3 1 0.50000000 0.50000000 0.50000021 1 Rh Rh4 1 0.00000000 0.00000000 0.50000021 1 " RuRh2,agm003294466,0.3966289009365701,268.4291920733257,258.99114371336697,1.0500248771841008,"# generated using pymatgen data_RuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98891090 _cell_length_b 5.98891090 _cell_length_c 5.98891090 _cell_angle_alpha 36.70581551 _cell_angle_beta 25.72898953 _cell_angle_gamma 25.72898953 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh2 _chemical_formula_sum 'Ru1 Rh2' _cell_volume 40.42606827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 0.49999995 1 Rh Rh1 1 0.00000000 0.16342911 0.16342911 1 Rh Rh2 1 0.00000000 0.83657082 0.83657082 1 " Be2CoCu,agm002643895,0.1988619564196207,467.88456680694406,364.02068838047336,0.0001685478061833,"# generated using pymatgen data_Be2CoCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69257078 _cell_length_b 3.69257078 _cell_length_c 3.69257078 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoCu _chemical_formula_sum 'Be2 Co1 Cu1' _cell_volume 35.60176168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 -0.25000000 0.75000000 -0.25000000 1 Be Be1 1 -0.75000000 2.25000000 -0.75000000 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2AgRe,agm001115574,0.4422097548155357,254.29272917536375,203.68931579119285,1.474557296771798,"# generated using pymatgen data_Ti2ReAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13493098 _cell_length_b 3.13493098 _cell_length_c 6.39637523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReAg _chemical_formula_sum 'Ti2 Re1 Ag1' _cell_volume 62.86224694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.77482033 1 Ti Ti1 1 0.00000000 0.00000000 0.22517982 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000010 1 " AlCo2Zn,agm003191164,0.1157259735505056,293.9774601890564,251.23108330596463,2.447170929444699e-57,"# generated using pymatgen data_AlZnCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81939743 _cell_length_b 2.81939743 _cell_length_c 5.65590860 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnCo2 _chemical_formula_sum 'Al1 Zn1 Co2' _cell_volume 44.95882792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.50000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.74781822 1 Co Co3 1 0.00000000 0.00000000 0.25218178 1 " VTaRe2,agm001146540,0.2450266128009208,281.52886053419206,255.7437918059242,0.0100111777814107,"# generated using pymatgen data_TaVRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09291854 _cell_length_b 3.09291854 _cell_length_c 6.18663197 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVRe2 _chemical_formula_sum 'Ta1 V1 Re2' _cell_volume 59.18221915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 V V1 1 0.50000000 0.50000000 0.00000000 1 Re Re2 1 0.00000000 0.00000000 0.76176681 1 Re Re3 1 0.00000000 0.00000000 0.23823309 1 " ZnZr2Ru,agm003192978,0.3784046227616617,207.02131109741924,181.84599114405225,0.5553034308831912,"# generated using pymatgen data_Zr2ZnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25383710 _cell_length_b 3.25383710 _cell_length_c 6.57989637 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnRu _chemical_formula_sum 'Zr2 Zn1 Ru1' _cell_volume 69.66436236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75659343 1 Zr Zr1 1 0.00000000 0.00000000 0.24340667 1 Zn Zn2 1 0.50000000 0.50000000 0.50000005 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " V2CrRu,agm001121875,0.3472872478093016,337.9787369527345,309.3122386999017,0.5258131029777805,"# generated using pymatgen data_V2CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91396351 _cell_length_b 2.91396351 _cell_length_c 5.88017147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrRu _chemical_formula_sum 'V2 Cr1 Ru1' _cell_volume 49.92961409 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.76262312 1 V V1 1 0.00000000 0.00000000 0.23737679 1 Cr Cr2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999995 1 " MgY2In,agm002161500,0.1818528662639559,191.4236096356172,148.03867428704362,3.3880907838702856e-06,"# generated using pymatgen data_Y2MgIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25212735 _cell_length_b 5.25212735 _cell_length_c 5.25212735 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgIn _chemical_formula_sum 'Y2 Mg1 In1' _cell_volume 102.44499489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Mg Mg2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " TiVTcRe,agm001294855,0.3135969869101049,309.54053735475327,279.7524519376551,0.207089811366103,"# generated using pymatgen data_TiVReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29299518 _cell_length_b 4.29299518 _cell_length_c 4.29299518 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVReTc _chemical_formula_sum 'Ti1 V1 Re1 Tc1' _cell_volume 55.94563475 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 -0.50000000 1.50000000 -0.50000000 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 -0.75000000 2.25000000 -0.75000000 1 Tc Tc3 1 -0.25000000 0.75000000 -0.25000000 1 " Ti2SbTa,agm001116203,0.2924220864057048,272.3881040163637,237.117750185901,0.0892566449650591,"# generated using pymatgen data_TaTi2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43484957 _cell_length_b 3.43484957 _cell_length_c 5.94603031 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Sb _chemical_formula_sum 'Ta1 Ti2 Sb1' _cell_volume 70.15240471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75490405 1 Ti Ti2 1 0.00000000 0.00000000 0.24509606 1 Sb Sb3 1 0.50000000 0.50000000 0.50000006 1 " MgNiZnRh,agm001356037,0.1092353780231701,225.65926048981527,178.82549621416857,5.5489074718542535e-202,"# generated using pymatgen data_MgZnNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19807835 _cell_length_b 4.19807835 _cell_length_c 4.19807835 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnNiRh _chemical_formula_sum 'Mg1 Zn1 Ni1 Rh1' _cell_volume 52.31625162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " AlRu2Hf,agm001197535,0.2591216314738248,254.1206298212209,218.6595414911388,0.0194366133812279,"# generated using pymatgen data_HfAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33801589 _cell_length_b 4.33801589 _cell_length_c 3.16404034 _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 59.54211943 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000027 1 Al Al1 1 0.50000000 0.50000000 0.50000027 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " LiRh2Hf,agm002695110,0.1857656938368423,231.453409807839,179.48598643431396,9.19908595103836e-06,"# generated using pymatgen data_LiHfRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35293846 _cell_length_b 4.35293846 _cell_length_c 4.35293846 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfRh2 _chemical_formula_sum 'Li1 Hf1 Rh2' _cell_volume 58.32202374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 1 Rh Rh2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 0.25000000 0.25000000 0.25000000 1 " RuRe2Os,agm003188241,0.4869766635252736,243.79975035830904,229.35324566530028,2.5538783605732776,"# generated using pymatgen data_Re2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72843028 _cell_length_b 4.33922730 _cell_length_c 4.74514952 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2OsRu _chemical_formula_sum 'Re2 Os1 Ru1' _cell_volume 56.17914978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.03995325 1 Re Re1 1 0.00000000 0.50000013 0.70768076 1 Os Os2 1 0.50000000 0.50000013 0.20774683 1 Ru Ru3 1 0.50000000 0.00000000 0.54461938 1 " Nb2ReOs,agm001216943,0.8314613304139454,200.8076209202863,175.78938674903705,9.315910745920668,"# generated using pymatgen data_Nb2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47648305 _cell_length_b 4.47648305 _cell_length_c 3.15609961 _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 63.24476588 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os3 1 0.50000000 0.50000000 0.50000000 1 " TiWRe,agm001259666,0.2485311968670465,283.58445467280814,245.8263259873744,0.0119821564887614,"# generated using pymatgen data_TiReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35725254 _cell_length_b 4.35725102 _cell_length_c 2.74847647 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReW _chemical_formula_sum 'Ti1 Re1 W1' _cell_volume 45.19058016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.33683190 1 Re Re1 1 0.33333351 0.66666701 0.67304948 1 W W2 1 0.00000000 0.00000000 0.99011814 1 " Sc2CuTc,agm003178126,0.4718660434444597,214.28241348134625,183.0713128515812,1.7853336075218074,"# generated using pymatgen data_Sc2CuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48689408 _cell_length_b 4.48689408 _cell_length_c 3.25585187 _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 65.54752120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Tc Tc3 1 0.00000000 0.00000000 0.49999972 1 " BeRh2W,agm003186344,0.4824679735507536,232.47791221687424,183.7312100516036,1.973340272023006,"# generated using pymatgen data_BeRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76766877 _cell_length_b 2.76766877 _cell_length_c 6.51085221 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRh2W _chemical_formula_sum 'Be1 Rh2 W1' _cell_volume 49.87306548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000009 1 Rh Rh1 1 0.00000000 0.00000000 0.71466600 1 Rh Rh2 1 0.00000000 0.00000000 0.28533421 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Mo2NbOs3,subst745816,1.398076890436275,169.59617970793008,132.79865154458616,15.77728984707571,"# generated using pymatgen data_NbMo2Os3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79719999 _cell_length_b 4.77800089 _cell_length_c 6.93900136 _cell_angle_alpha 75.83209806 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2Os3 _chemical_formula_sum 'Nb1 Mo2 Os3' _cell_volume 89.91901486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_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 1.00000000 0.00000000 1 Mo Mo1 1 1.00000000 0.23401213 0.33495027 1 Mo Mo2 1 0.00000000 0.76598787 0.66504973 1 Os Os3 1 0.50000000 0.50000000 1.00000000 1 Os Os4 1 0.50000000 0.72936770 0.34341185 1 Os Os5 1 0.50000000 0.27063130 0.65658815 1 " Ni4InHf,agm001181704,0.3583750169765965,209.7787900983638,168.79850122250585,0.3597968760241758,"# generated using pymatgen data_HfInNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81575566 _cell_length_b 4.81575566 _cell_length_c 4.81575566 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInNi4 _chemical_formula_sum 'Hf1 In1 Ni4' _cell_volume 78.97294494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Ni Ni2 1 -0.87496220 1.62498740 -0.37501260 1 Ni Ni3 1 -0.37501260 1.12503780 -0.37501260 1 Ni Ni4 1 -0.37501260 1.62498740 -0.87496220 1 Ni Ni5 1 -0.37501260 1.62498740 -0.37501260 1 " Zr4Mo3,agm003258030,0.5698399193644743,209.29061615035096,183.21626468177533,3.6583310639596314,"# generated using pymatgen data_Zr4Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19092043 _cell_length_b 5.19091862 _cell_length_c 5.71155418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Mo3 _chemical_formula_sum 'Zr4 Mo3' _cell_volume 133.28260550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.26238670 1 Zr Zr1 1 0.00000000 0.00000000 0.73761366 1 Zr Zr2 1 0.33333351 0.66666701 0.50000018 1 Zr Zr3 1 0.66666672 0.33333345 0.50000018 1 Mo Mo4 1 0.00000012 0.50000023 0.00000000 1 Mo Mo5 1 0.50000012 0.50000023 0.00000000 1 Mo Mo6 1 0.50000000 0.00000000 0.00000000 1 " Ir4Ti4Zr2,subst246698,0.749403201411689,205.07479996409933,148.80505157323384,6.346575570731668,"# generated using pymatgen data_Zr(TiIr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55268469 _cell_length_b 7.55268469 _cell_length_c 2.83399696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(TiIr)2 _chemical_formula_sum 'Zr2 Ti4 Ir4' _cell_volume 161.65981922 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15208414 0.65208414 0.50000000 1 Ir Ir1 1 0.65208414 0.84791586 0.50000000 1 Ir Ir2 1 0.84791586 0.34791586 0.50000000 1 Ir Ir3 1 0.34791586 0.15208414 0.50000000 1 Zr Zr4 1 0.00000000 0.00000000 0.00000000 1 Zr Zr5 1 0.50000000 0.50000000 0.00000000 1 Ti Ti6 1 0.35508602 0.85508602 0.00000000 1 Ti Ti7 1 0.85508602 0.64491398 0.00000000 1 Ti Ti8 1 0.64491398 0.14491398 0.00000000 1 Ti Ti9 1 0.14491398 0.35508602 0.00000000 1 " Mn4Nb2,subst1103996,1.2747960254182968,235.59102874408168,206.31220268775,21.639359098834532,"# generated using pymatgen data_Mn2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76299937 _cell_length_b 4.76299937 _cell_length_c 4.76299937 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Nb _chemical_formula_sum 'Mn4 Nb2' _cell_volume 76.40584337 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.62500000 0.12500000 0.12500000 1 Nb Nb1 1 0.37500000 0.87500000 0.87500000 1 Mn Mn2 1 0.00000000 0.50000000 0.00000000 1 Mn Mn3 1 0.00000000 0.50000000 0.50000000 1 Mn Mn4 1 0.50000000 0.50000000 0.50000000 1 Mn Mn5 1 0.00000000 0.00000000 0.50000000 1 " Nb2RuW,agm003161760,0.2973884368212842,259.2081473233894,245.58073002612676,0.1097381749581322,"# generated using pymatgen data_Nb2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48762778 _cell_length_b 4.48762778 _cell_length_c 4.48762778 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2RuW _chemical_formula_sum 'Nb2 Ru1 W1' _cell_volume 63.90509497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Tc8Zr4,subst2159410,1.2128935145794293,194.47550906129752,168.02878459840738,16.54083553472323,"# generated using pymatgen data_ZrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17721632 _cell_length_b 5.17721632 _cell_length_c 8.62139214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTc2 _chemical_formula_sum 'Zr4 Tc8' _cell_volume 200.12468159 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.06221612 1 Zr Zr1 1 0.66666700 0.33333300 0.56221612 1 Zr Zr2 1 0.66666700 0.33333300 0.93778388 1 Zr Zr3 1 0.33333300 0.66666700 0.43778388 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Tc Tc5 1 0.00000000 0.00000000 0.50000000 1 Tc Tc6 1 0.82859526 0.65718953 0.25000000 1 Tc Tc7 1 0.17140474 0.34281047 0.75000000 1 Tc Tc8 1 0.34280947 0.17140374 0.25000000 1 Tc Tc9 1 0.82859526 0.17140374 0.25000000 1 Tc Tc10 1 0.17140474 0.82859626 0.75000000 1 Tc Tc11 1 0.65719053 0.82859626 0.75000000 1 " CNNb2,subst5510,0.8036391377075466,422.1595775158107,306.9430694535656,15.265712309155065,"# generated using pymatgen data_Nb2CN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42961348 _cell_length_b 5.42961348 _cell_length_c 5.42961348 _cell_angle_alpha 33.51913184 _cell_angle_beta 33.51913184 _cell_angle_gamma 33.51913184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CN _chemical_formula_sum 'Nb2 C1 N1' _cell_volume 43.47498605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.25577480 0.25577480 0.25577480 1 Nb Nb1 1 0.74422520 0.74422520 0.74422520 1 C C2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000000 0.50000000 0.50000000 1 " H2MoRh,agm001946029,0.5363511280074833,571.9219837046195,320.0878887393145,5.21061937038092,"# generated using pymatgen data_MoH2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94360445 _cell_length_b 4.94360359 _cell_length_c 4.94360445 _cell_angle_alpha 33.46867859 _cell_angle_beta 33.46872996 _cell_angle_gamma 33.46867859 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoH2Rh _chemical_formula_sum 'Mo1 H2 Rh1' _cell_volume 32.72445091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999993 0.49999993 0.49999993 1 H H1 1 0.75016476 0.75016476 0.75016476 1 H H2 1 0.24983510 0.24983510 0.24983510 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " HNbRu2Rh,agm001616453,0.3361441196187865,404.2222486379283,287.8114125870536,0.3824015982581992,"# generated using pymatgen data_NbHRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90736301 _cell_length_b 3.90736301 _cell_length_c 3.86659359 _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 59.03316237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 0.50000010 1 " OZr3Hf,agm002560056,0.4570343779928996,228.2931112866632,182.8062706455925,1.546275633760402,"# generated using pymatgen data_HfZr3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48434715 _cell_length_b 4.48434715 _cell_length_c 4.48434715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr3O _chemical_formula_sum 'Hf1 Zr3 O1' _cell_volume 90.17739312 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.00000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " Sc2TcPd,agm001144890,0.5120966731066309,217.60351337328757,182.75710316530188,2.4946155186952668,"# generated using pymatgen data_Sc2TcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24488025 _cell_length_b 3.24488025 _cell_length_c 6.38601193 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TcPd _chemical_formula_sum 'Sc2 Tc1 Pd1' _cell_volume 67.23990214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.76038062 1 Sc Sc1 1 0.00000000 0.00000000 0.23961948 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000005 1 " BeMoRu2,agm002138670,0.2233088145607967,293.9626792401343,251.2716102587665,0.0018884341858663,"# generated using pymatgen data_BeMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17581510 _cell_length_b 4.17581510 _cell_length_c 4.17581510 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMoRu2 _chemical_formula_sum 'Be1 Mo1 Ru2' _cell_volume 51.48832729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " Li2InAu,agm003181256,0.6087981017907581,192.68435417703452,87.61545664536705,2.1671115502865264,"# generated using pymatgen data_Li2InAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46899861 _cell_length_b 4.46899861 _cell_length_c 4.46899861 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InAu _chemical_formula_sum 'Li2 In1 Au1' _cell_volume 63.11254040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 In In2 1 0.50000000 0.50000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 " MgTiZr2,agm001214885,0.6320320434117042,195.1348782164928,171.82119204031824,4.714247815035571,"# generated using pymatgen data_MgZr2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34773370 _cell_length_b 4.34773370 _cell_length_c 4.27200053 _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 80.75272182 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000020 1 Zr Zr1 1 0.50000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.50000020 1 " ScZrTc,agm003161649,0.5752812571176454,211.09626705608372,178.0241622863849,3.670177201050226,"# generated using pymatgen data_ZrScTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86801626 _cell_length_b 5.86801626 _cell_length_c 5.86801626 _cell_angle_alpha 46.66790671 _cell_angle_beta 32.52968601 _cell_angle_gamma 32.52968601 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScTc _chemical_formula_sum 'Zr1 Sc1 Tc1' _cell_volume 58.21486615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.69591367 0.69591367 1 Sc Sc1 1 0.00000000 0.97591030 0.97591030 1 Tc Tc2 1 0.00000000 0.32817655 0.32817655 1 " LiN2Mo,agm003193057,2.136078625784497,384.0034361103006,258.2683274441303,48.510769483865104,"# generated using pymatgen data_LiMoN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53344965 _cell_length_b 5.53344847 _cell_length_c 5.53344965 _cell_angle_alpha 30.16347490 _cell_angle_beta 30.16349339 _cell_angle_gamma 30.16347490 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoN2 _chemical_formula_sum 'Li1 Mo1 N2' _cell_volume 37.89995150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.41374875 0.41375013 0.41374875 1 Mo Mo1 1 0.58596102 0.58596297 0.58596102 1 N N2 1 0.84268448 0.84268729 0.84268448 1 N N3 1 0.99630192 0.99630524 0.99630192 1 " CSc2Hg,agm003614603,0.5203752332289526,313.644642712389,146.04422910901647,2.1266222414283837,"# generated using pymatgen data_Sc2HgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62953889 _cell_length_b 7.62953793 _cell_length_c 7.62953889 _cell_angle_alpha 24.99394470 _cell_angle_beta 24.99394361 _cell_angle_gamma 24.99394470 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2HgC _chemical_formula_sum 'Sc2 Hg1 C1' _cell_volume 69.75146412 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.27806798 0.27806909 0.27806798 1 Sc Sc1 1 0.72193079 0.72193368 0.72193079 1 Hg Hg2 1 0.49999940 0.50000140 0.49999940 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " AlFeWRe,agm001391308,0.1892313588394097,274.024280547508,249.61358781077217,2.4504817998719373e-05,"# generated using pymatgen data_AlFeReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24226583 _cell_length_b 4.24226583 _cell_length_c 4.24226583 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlFeReW _chemical_formula_sum 'Al1 Fe1 Re1 W1' _cell_volume 53.98568773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 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 " Ti2ZrTc,agm001116899,0.7431404626391603,234.6011024929495,208.59902478006825,8.672675585232671,"# generated using pymatgen data_ZrTi2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11412849 _cell_length_b 3.11412849 _cell_length_c 6.99684881 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Tc _chemical_formula_sum 'Zr1 Ti2 Tc1' _cell_volume 67.85401441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.79316657 1 Ti Ti2 1 0.00000000 0.00000000 0.20683329 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " HLiPd,agm003161065,0.3115707044736488,716.9930938206411,467.0940810966465,0.3265605889463592,"# generated using pymatgen data_LiHPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75971894 _cell_length_b 2.75971894 _cell_length_c 3.88713312 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHPd _chemical_formula_sum 'Li1 H1 Pd1' _cell_volume 29.60459482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000007 1 H H1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 " CCr2Ga,agm005117061,0.2722366048839126,504.9794729011083,385.2708661290597,0.0648287871253834,"# generated using pymatgen data_Cr2GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44050923 _cell_length_b 6.44050842 _cell_length_c 6.44050923 _cell_angle_alpha 25.28177327 _cell_angle_beta 25.28182244 _cell_angle_gamma 25.28177327 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2GaC _chemical_formula_sum 'Cr2 Ga1 C1' _cell_volume 42.88202472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94284396 0.94284396 0.94284396 1 Cr Cr1 1 0.72330670 0.72330670 0.72330670 1 Ga Ga2 1 0.50068290 0.50068290 0.50068290 1 C C3 1 0.33316693 0.33316693 0.33316693 1 " Be4TaOs,agm003202359,0.3648913602813891,471.5974352860564,327.2956354214131,0.7898699297056085,"# generated using pymatgen data_TaBe4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41844550 _cell_length_b 4.41844550 _cell_length_c 4.41844550 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe4Os _chemical_formula_sum 'Ta1 Be4 Os1' _cell_volume 60.99489799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.37434210 1.62565790 -0.37434210 1 Be Be2 1 -0.37434210 1.62565790 -0.87697370 1 Be Be3 1 -0.37434210 1.12302630 -0.37434210 1 Be Be4 1 -0.87697370 1.62565790 -0.37434210 1 Os Os5 1 -0.75000000 2.25000000 -0.75000000 1 " TiGeTcRu,agm001284048,0.3047396366920285,274.6808269192132,250.3075447065501,0.1420876072233293,"# generated using pymatgen data_TiTcGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27882144 _cell_length_b 4.27882144 _cell_length_c 4.27882144 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTcGeRu _chemical_formula_sum 'Ti1 Tc1 Ge1 Ru1' _cell_volume 55.39333220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 -0.25000000 0.75000000 -0.25000000 1 Tc Tc1 1 -0.50000000 1.50000000 -0.50000000 1 Ge Ge2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " Ti2WRe,agm001116157,0.8255593402631958,227.17914232301052,172.80486101401615,9.076394087521068,"# generated using pymatgen data_Ti2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09407480 _cell_length_b 3.09407480 _cell_length_c 6.29402264 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReW _chemical_formula_sum 'Ti2 Re1 W1' _cell_volume 60.25455964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.75805509 1 Ti Ti1 1 0.00000000 0.00000000 0.24194487 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999995 1 " OAlLa3,agm002363637,0.3713823861814976,211.08996750709213,157.57409512779762,0.4272692500777392,"# generated using pymatgen data_La3AlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96074951 _cell_length_b 4.96074951 _cell_length_c 4.96074951 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3AlO _chemical_formula_sum 'La3 Al1 O1' _cell_volume 122.07926211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Al Al3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " HMo2TcRh,agm001618427,0.6328259672810467,305.063554876404,224.68600065437244,6.211406799948187,"# generated using pymatgen data_TcMo2HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94513568 _cell_length_b 3.94513568 _cell_length_c 3.85951046 _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 60.06978954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh4 1 0.50000000 0.50000000 0.49999990 1 " FeGe3La,agm003194265,0.2594217872445516,240.89612209312145,204.000789317026,0.0184240313954526,"# generated using pymatgen data_LaFeGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79922724 _cell_length_b 5.79922724 _cell_length_c 5.79922724 _cell_angle_alpha 63.26077265 _cell_angle_beta 43.53404135 _cell_angle_gamma 43.53404135 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaFeGe3 _chemical_formula_sum 'La1 Fe1 Ge3' _cell_volume 91.34536529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.56558748 0.56558748 1 Fe Fe1 1 0.00000000 0.23119459 0.23119459 1 Ge Ge2 1 -0.50000000 0.82183357 0.32183357 1 Ge Ge3 1 0.00000000 0.00332037 0.00332037 1 Ge Ge4 1 0.50000000 0.32183357 -0.17816643 1 " Mg2Sc3Cd,agm002343498,0.2761310607061161,228.3906078859734,181.5728630238908,0.0362229033790423,"# generated using pymatgen data_Mg2Sc3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54974664 _cell_length_b 3.54974664 _cell_length_c 10.52177918 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sc3Cd _chemical_formula_sum 'Mg2 Sc3 Cd1' _cell_volume 132.58179584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.83251474 1 Mg Mg1 1 0.50000000 0.50000000 0.16748537 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.66195487 1 Sc Sc4 1 0.00000000 0.00000000 0.33804523 1 Cd Cd5 1 0.50000000 0.50000000 0.50000007 1 " ZrTc4Lu,agm001177853,1.8000433237782285,156.04922149519575,101.56478126646915,16.180580213211783,"# generated using pymatgen data_LuZrTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24361053 _cell_length_b 5.24361053 _cell_length_c 5.24361053 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrTc4 _chemical_formula_sum 'Lu1 Zr1 Tc4' _cell_volume 101.94742994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.37514680 0.87455960 0.37514680 1 Tc Tc3 1 0.37514680 0.37514680 0.87455960 1 Tc Tc4 1 0.37514680 0.37514680 0.37514680 1 Tc Tc5 1 0.87455960 0.37514680 0.37514680 1 " B4ZrTa,agm003201488,0.3593801596350741,641.0722749165498,451.5170962165392,0.9820403191624844,"# generated using pymatgen data_ZrTaB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12304354 _cell_length_b 3.12304245 _cell_length_c 6.75618316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaB4 _chemical_formula_sum 'Zr1 Ta1 B4' _cell_volume 57.06737847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.50000014 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.66666672 0.33333345 0.75952093 1 B B3 1 0.66666672 0.33333345 0.24047930 1 B B4 1 0.33333351 0.66666701 0.75952093 1 B B5 1 0.33333351 0.66666701 0.24047930 1 " YLa2,agm003158244,1.457910045426785,88.6750804024396,78.40369895014508,9.641594582572132,"# generated using pymatgen data_La2Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60252784 _cell_length_b 3.60252658 _cell_length_c 8.88068864 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Y _chemical_formula_sum 'La2 Y1' _cell_volume 99.81406972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66933724 1 La La1 1 0.33333351 0.66666701 0.33066268 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 " Ti2ZnZr,agm001115836,0.6504983401796476,206.49887597174688,156.75627165037184,4.679168010099038,"# generated using pymatgen data_ZrTi2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04887142 _cell_length_b 3.04887142 _cell_length_c 7.44857581 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Zn _chemical_formula_sum 'Zr1 Ti2 Zn1' _cell_volume 69.23910743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.77720383 1 Ti Ti2 1 0.00000000 0.00000000 0.22279600 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " Nb2MoRu,agm001121587,0.3268043582568615,262.6157666097947,243.0274252269032,0.2568290849458023,"# generated using pymatgen data_Nb2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16976354 _cell_length_b 3.16976354 _cell_length_c 6.33132690 _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 63.61337963 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75276115 1 Nb Nb1 1 0.00000000 0.00000000 0.24723865 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.49999990 1 " C2Zr3,agm003194977,0.3270740118394747,421.1797552051461,294.81198432101445,0.314224412968613,"# generated using pymatgen data_Zr3C2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32103096 _cell_length_b 3.32102980 _cell_length_c 8.01348166 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3C2 _chemical_formula_sum 'Zr3 C2' _cell_volume 76.54159812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.66666672 0.33333345 0.68079347 1 Zr Zr2 1 0.33333351 0.66666701 0.31920666 1 C C3 1 0.66666672 0.33333345 0.17412396 1 C C4 1 0.33333351 0.66666701 0.82587617 1 " AlZn2Ta,agm003191233,0.1531310894641797,272.90931116037564,230.0463683931233,2.2316911290797534e-10,"# generated using pymatgen data_TaAlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87604101 _cell_length_b 3.87604101 _cell_length_c 3.91035173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlZn2 _chemical_formula_sum 'Ta1 Al1 Zn2' _cell_volume 58.74792759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999980 1 Al Al1 1 0.50000000 0.50000000 0.49999980 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.00000000 0.00000000 1 " P2Fe2Zr,agm002177764,0.2678116920849006,352.1656688094135,271.966731285352,0.0373327527780949,"# generated using pymatgen data_Zr(FeP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26651442 _cell_length_b 5.26651442 _cell_length_c 5.26651442 _cell_angle_alpha 59.32982731 _cell_angle_beta 40.97046988 _cell_angle_gamma 40.97046988 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(FeP)2 _chemical_formula_sum 'Zr1 Fe2 P2' _cell_volume 62.18257117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.24999992 -0.25000008 1 Fe Fe2 1 -0.50000000 0.74999992 0.24999992 1 P P3 1 0.00000000 0.62561964 0.62561964 1 P P4 1 0.00000000 0.37438000 0.37438000 1 " Sc2RuPd,agm001121416,0.127986720838435,286.8718040497833,239.57686601385896,7.820518893457827e-24,"# generated using pymatgen data_Sc2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23200536 _cell_length_b 3.23200536 _cell_length_c 6.33105572 _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 66.13331331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.76093698 1 Sc Sc1 1 0.00000000 0.00000000 0.23906286 1 Pd Pd2 1 0.50000000 0.50000000 0.49999995 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " GaNbPd,agm001836334,0.2331626835363337,221.71599998731784,194.4174053239348,0.0033141245817934,"# generated using pymatgen data_NbGaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82569894 _cell_length_b 5.82569894 _cell_length_c 5.82569894 _cell_angle_alpha 41.11850652 _cell_angle_beta 28.75610378 _cell_angle_gamma 28.75610378 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaPd _chemical_formula_sum 'Nb1 Ga1 Pd1' _cell_volume 45.66073225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.32976263 0.32976263 1 Ga Ga1 1 0.00000000 0.65880408 0.65880408 1 Pd Pd2 1 0.00000000 0.01143321 0.01143321 1 " Sc2CuPt,agm002354169,0.4547364783229821,178.0779959302633,120.45346013548388,0.996813517229822,"# generated using pymatgen data_Sc2CuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57459955 _cell_length_b 4.57459955 _cell_length_c 4.57459955 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuPt _chemical_formula_sum 'Sc2 Cu1 Pt1' _cell_volume 67.69307621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 " Si2TcOs,agm002739140,0.5165117427420828,283.9950747884228,235.14049661106984,3.317773466097089,"# generated using pymatgen data_Si2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15052619 _cell_length_b 4.15052619 _cell_length_c 4.15052619 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2TcOs _chemical_formula_sum 'Si2 Tc1 Os1' _cell_volume 50.55853478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Mo3W,agm003190800,0.4147500689266402,278.6804166818559,262.60961572536314,1.3672667017278222,"# generated using pymatgen data_Mo3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19132240 _cell_length_b 5.19132144 _cell_length_c 5.19132240 _cell_angle_alpha 116.99303028 _cell_angle_beta 116.99295367 _cell_angle_gamma 116.99303028 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3W _chemical_formula_sum 'Mo3 W1' _cell_volume 61.77525945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000048 0.25000043 -0.25000034 1 Mo Mo1 1 -0.25000038 0.25000017 0.25000021 1 Mo Mo2 1 0.25000015 -0.25000030 0.25000015 1 W W3 1 0.75000174 0.75000267 0.75000186 1 " MgTaPt2,agm003192751,0.2434098027187736,195.62303442902785,174.48732869352375,0.006151113689892,"# generated using pymatgen data_MgTaPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86366469 _cell_length_b 2.86366469 _cell_length_c 7.64974471 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaPt2 _chemical_formula_sum 'Mg1 Ta1 Pt2' _cell_volume 62.73230865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ta Ta1 1 0.50000000 0.50000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.75052680 1 Pt Pt3 1 0.00000000 0.00000000 0.24947312 1 " B2Co2La,agm003194284,0.2806422694246673,449.0660627270447,296.2987854554225,0.0713643036360301,"# generated using pymatgen data_La(CoB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65918576 _cell_length_b 5.65918576 _cell_length_c 5.65918576 _cell_angle_alpha 52.72542760 _cell_angle_beta 36.59998257 _cell_angle_gamma 36.59998257 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(CoB)2 _chemical_formula_sum 'La1 Co2 B2' _cell_volume 64.04250712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.50000000 0.75000000 0.25000000 1 Co Co2 1 0.50000000 0.25000000 -0.25000000 1 B B3 1 0.00000000 0.33445599 0.33445599 1 B B4 1 0.00000000 0.66554394 0.66554394 1 " CV2Au,agm001954228,0.2902877213294249,435.1164513210141,292.3816954941883,0.1020244515542016,"# generated using pymatgen data_V2AuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.81153451 _cell_length_b 6.81153428 _cell_length_c 6.81153451 _cell_angle_alpha 24.70122786 _cell_angle_beta 24.70129222 _cell_angle_gamma 24.70122786 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2AuC _chemical_formula_sum 'V2 Au1 C1' _cell_volume 48.53484825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.72047004 0.72046712 0.72047004 1 V V1 1 0.27953114 0.27953001 0.27953114 1 Au Au2 1 0.50000057 0.49999855 0.50000057 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " ScY,agm001416828,0.5689559889428084,171.62350501542556,151.2526303868584,3.004182951303532,"# generated using pymatgen data_YSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45125459 _cell_length_b 5.34356368 _cell_length_c 5.93860484 _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 109.51974279 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.08773651 1 Y Y1 1 0.50000000 0.00000000 0.91226343 1 Sc Sc2 1 0.50000000 0.50000000 0.58199614 1 Sc Sc3 1 0.00000000 0.00000000 0.41800380 1 " AlRh2Ta,agm003186224,0.4239302443667139,190.3875026772528,156.12708506647544,0.9142871869886164,"# generated using pymatgen data_TaAlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87426358 _cell_length_b 2.87426358 _cell_length_c 6.89468862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlRh2 _chemical_formula_sum 'Ta1 Al1 Rh2' _cell_volume 56.95971936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000004 1 Rh Rh2 1 0.00000000 0.00000000 0.72603071 1 Rh Rh3 1 0.00000000 0.00000000 0.27396942 1 " TiPd2Sb,agm001229051,0.3736587356256135,165.53148931390507,134.22268881637768,0.378454364466076,"# generated using pymatgen data_TiSbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98883514 _cell_length_b 3.98883514 _cell_length_c 4.08898282 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSbPd2 _chemical_formula_sum 'Ti1 Sb1 Pd2' _cell_volume 65.05901134 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 Sb Sb1 1 0.50000000 0.50000000 0.50000020 1 Pd Pd2 1 0.00000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.00000000 0.00000000 1 " CoZnRhHf,agm001370247,0.1087768973323151,219.95401084442,188.6441874247003,6.7695371368973924e-245,"# generated using pymatgen data_HfZnCoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29568071 _cell_length_b 4.29568071 _cell_length_c 4.29568071 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZnCoRh _chemical_formula_sum 'Hf1 Zn1 Co1 Rh1' _cell_volume 56.05069242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 " Li6SiAu,agm003763731,0.3605023262206026,316.628284027923,216.0123295111592,0.4801053333717769,"# generated using pymatgen data_Li6SiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57546663 _cell_length_b 5.57546468 _cell_length_c 4.51889898 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6SiAu _chemical_formula_sum 'Li6 Si1 Au1' _cell_volume 121.65375082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.02591624 0.51295829 0.00000000 1 Li Li1 1 0.48704218 0.97408435 0.00000000 1 Li Li2 1 0.48704204 0.51295829 0.00000000 1 Li Li3 1 0.32239481 0.16119743 0.50000000 1 Li Li4 1 0.83880275 0.67760550 0.50000000 1 Li Li5 1 0.83880261 0.16119743 0.50000000 1 Si Si6 1 0.33333351 0.66666701 0.50000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 " Mn4MoRe,agm003195945,0.5577534327826079,308.3326991687938,269.2191078535217,5.0034388432544095,"# generated using pymatgen data_Mn4ReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63961341 _cell_length_b 4.63961341 _cell_length_c 4.63961341 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4ReMo _chemical_formula_sum 'Mn4 Re1 Mo1' _cell_volume 70.62043470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87471050 0.37509650 0.37509650 1 Mn Mn1 1 0.37509650 0.37509650 0.37509650 1 Mn Mn2 1 0.37509650 0.37509650 0.87471050 1 Mn Mn3 1 0.37509650 0.87471050 0.37509650 1 Re Re4 1 0.00000000 0.00000000 0.00000000 1 Mo Mo5 1 0.75000000 0.75000000 0.75000000 1 " PCoY,agm002232868,0.4833791534470961,277.0937143687918,234.66000309968675,2.5380716280779496,"# generated using pymatgen data_YCoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78132359 _cell_length_b 3.78132226 _cell_length_c 7.91482074 _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 'Y2 Co2 P2' _cell_volume 98.00747483 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.66666672 0.33333345 0.25000002 1 Co Co3 1 0.33333351 0.66666701 0.75000012 1 P P4 1 0.33333351 0.66666701 0.25000002 1 P P5 1 0.66666672 0.33333345 0.75000012 1 " Ni2RhW,agm003192837,0.2852168755261191,260.9963098544236,238.08928895515692,0.0686191799540646,"# generated using pymatgen data_Ni2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53022769 _cell_length_b 4.53022769 _cell_length_c 4.53022769 _cell_angle_alpha 69.40451059 _cell_angle_beta 47.47716614 _cell_angle_gamma 47.47716614 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2RhW _chemical_formula_sum 'Ni2 Rh1 W1' _cell_volume 49.54806073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.50000000 0.25000005 -0.24999995 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.50000000 0.75000005 0.25000005 1 " Ru4Zr2,subst239969,1.051121412962829,179.1860599802478,151.6022118122007,12.17090426276832,"# generated using pymatgen data_ZrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14727627 _cell_length_b 5.14727627 _cell_length_c 5.14727627 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRu2 _chemical_formula_sum 'Zr2 Ru4' _cell_volume 96.43117042 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 Zr Zr4 1 0.37500000 0.87500000 0.87500000 1 Zr Zr5 1 0.62500000 0.12500000 0.12500000 1 " HMo2RePt,agm001617400,0.7284164225253799,330.2015049196704,212.36166187018824,8.491193601462474,"# generated using pymatgen data_ReMo2HPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95502706 _cell_length_b 3.95502706 _cell_length_c 3.92986914 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2HPt _chemical_formula_sum 'Re1 Mo2 H1 Pt1' _cell_volume 61.47195252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 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 Pt Pt4 1 0.50000000 0.50000000 0.49999990 1 " LiMgRhIn,agm002218975,0.2486264741634362,250.50712780381247,177.949784844886,0.0087297081401702,"# generated using pymatgen data_LiMgInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50158674 _cell_length_b 4.50158674 _cell_length_c 4.50158674 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgInRh _chemical_formula_sum 'Li1 Mg1 In1 Rh1' _cell_volume 64.50329066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 In In2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " N2CaNb,agm002290554,0.9980526926077232,411.4824593261432,275.4401886429171,20.56954920934605,"# generated using pymatgen data_CaNbN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80470542 _cell_length_b 5.80470651 _cell_length_c 5.80470542 _cell_angle_alpha 31.46888382 _cell_angle_beta 31.46887683 _cell_angle_gamma 31.46888382 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbN2 _chemical_formula_sum 'Ca1 Nb1 N2' _cell_volume 47.31890131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Nb Nb1 1 0.50000057 0.49999897 0.50000057 1 N N2 1 0.23851050 0.23850974 0.23851050 1 N N3 1 0.76149060 0.76148817 0.76149060 1 " BeRh3,agm003163093,0.3868613712025763,283.34077311687594,252.93543137225,0.8853669729163718,"# generated using pymatgen data_BeRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70640698 _cell_length_b 2.70640698 _cell_length_c 6.54325039 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRh3 _chemical_formula_sum 'Be1 Rh3' _cell_volume 47.92694530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 0.50000000 0.50000000 0.21215409 1 Rh Rh2 1 0.00000000 0.00000000 0.50000004 1 Rh Rh3 1 0.50000000 0.50000000 0.78784596 1 " CSc2Sb,agm003635153,0.8397148426338493,187.00987673137297,83.11536476495834,4.542601538783579,"# generated using pymatgen data_Sc2SbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32704559 _cell_length_b 7.32704513 _cell_length_c 7.32704559 _cell_angle_alpha 26.73663163 _cell_angle_beta 26.73665461 _cell_angle_gamma 26.73663163 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SbC _chemical_formula_sum 'Sc2 Sb1 C1' _cell_volume 70.19941418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.72278516 0.72278516 0.72278516 1 Sc Sc1 1 0.27721536 0.27721536 0.27721536 1 Sb Sb2 1 0.50000028 0.50000028 0.50000028 1 C C3 1 0.00000000 0.00000000 0.00000000 1 " Mn4NbRe,agm001179875,0.7090871892314379,287.5077443961522,252.19314203434536,9.383035569718905,"# generated using pymatgen data_Mn4NbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68689652 _cell_length_b 4.68689652 _cell_length_c 4.68689652 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4NbRe _chemical_formula_sum 'Mn4 Nb1 Re1' _cell_volume 72.80162903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87122270 1.62374090 -0.37625910 1 Mn Mn1 1 -0.37625910 1.12877730 -0.37625910 1 Mn Mn2 1 -0.37625910 1.62374090 -0.87122270 1 Mn Mn3 1 -0.37625910 1.62374090 -0.37625910 1 Nb Nb4 1 -0.75000000 2.25000000 -0.75000000 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " AlZn,agm003162412,0.5016702598765961,256.609089674283,183.76941856111912,2.318764797162325,"# generated using pymatgen data_AlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74541845 _cell_length_b 2.74541749 _cell_length_c 9.34888835 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn _chemical_formula_sum 'Al2 Zn2' _cell_volume 61.02495946 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.86740325 1 Al Al1 1 0.66666672 0.33333345 0.13259678 1 Zn Zn2 1 0.33333351 0.66666701 0.38339705 1 Zn Zn3 1 0.66666672 0.33333345 0.61660298 1 " CCr2Rh2,agm003194226,0.4839776362979406,353.29910677002056,267.9020927068135,2.916851574347376,"# generated using pymatgen data_Cr2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.70383466 _cell_length_b 8.70383461 _cell_length_c 8.70383466 _cell_angle_alpha 18.01014666 _cell_angle_beta 18.01014945 _cell_angle_gamma 18.01014666 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Rh2C _chemical_formula_sum 'Cr2 Rh2 C1' _cell_volume 55.03782216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37778232 0.37778232 0.37778232 1 Cr Cr1 1 0.62221738 0.62221738 0.62221738 1 Rh Rh2 1 0.87756501 0.87756501 0.87756501 1 Rh Rh3 1 0.12243469 0.12243469 0.12243469 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Ti2CoRe,agm001228080,0.2264539776593952,290.6702451507513,263.2329531034123,0.002606702835915,"# generated using pymatgen data_Ti2CoRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23884385 _cell_length_b 4.23884385 _cell_length_c 3.06021636 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CoRe _chemical_formula_sum 'Ti2 Co1 Re1' _cell_volume 54.98534693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.50000000 1 Re Re3 1 0.50000000 0.50000000 0.50000000 1 " HCdNb3,subst1898133,0.9436865424476696,224.02010349125703,142.8635900035065,9.707240508767448,"# generated using pymatgen data_Nb3CdH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18333147 _cell_length_b 4.18333147 _cell_length_c 4.18333147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3CdH _chemical_formula_sum 'Nb3 Cd1 H1' _cell_volume 73.20939780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd4 1 0.50000000 0.50000000 0.50000000 1 " LiO2Ti,agm003093842,0.5503067681850506,411.10343636573486,338.71720691379136,6.018069825890064,"# generated using pymatgen data_LiTiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05471040 _cell_length_b 5.05471040 _cell_length_c 5.05471040 _cell_angle_alpha 68.49155214 _cell_angle_beta 46.89643505 _cell_angle_gamma 46.89643505 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiO2 _chemical_formula_sum 'Li2 Ti2 O4' _cell_volume 67.61645103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 -0.50000000 0.75000000 0.25000000 1 Ti Ti2 1 0.00000000 0.50000000 0.50000000 1 Ti Ti3 1 0.50000000 0.25000000 -0.25000000 1 O O4 1 0.00000000 0.74982526 0.74982526 1 O O5 1 0.50000000 0.00017479 -0.49982521 1 O O6 1 0.50000000 0.49982521 -0.00017479 1 O O7 1 0.00000000 0.25017479 0.25017479 1 " Ni2ZnCd,agm002226393,0.1220596567173381,210.7639748246613,174.1430329612212,1.5557372376025354e-33,"# generated using pymatgen data_ZnCdNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78877818 _cell_length_b 2.78877818 _cell_length_c 6.65380999 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdNi2 _chemical_formula_sum 'Zn1 Cd1 Ni2' _cell_volume 51.74856808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000008 1 Ni Ni2 1 0.50000000 0.50000000 0.22009633 1 Ni Ni3 1 0.50000000 0.50000000 0.77990388 1 " VMoPt2,agm003636454,0.5152266191796977,233.6672301505756,201.29804421774853,2.811469798235498,"# generated using pymatgen data_VMoPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78071927 _cell_length_b 3.78071927 _cell_length_c 4.01170609 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoPt2 _chemical_formula_sum 'V1 Mo1 Pt2' _cell_volume 57.34267760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000019 1 Mo Mo1 1 0.50000000 0.50000000 0.50000019 1 Pt Pt2 1 0.50000000 0.00000000 0.00000000 1 Pt Pt3 1 0.00000000 0.50000000 0.00000000 1 " Mo3Tc,agm003165326,0.7735466913626673,249.950696435303,237.441250933128,10.768694156265475,"# generated using pymatgen data_TcMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15849824 _cell_length_b 5.15849824 _cell_length_c 5.15849824 _cell_angle_alpha 50.38159266 _cell_angle_beta 62.89944028 _cell_angle_gamma 35.12665713 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMo3 _chemical_formula_sum 'Tc1 Mo3' _cell_volume 60.16258946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.75430342 1.00000007 0.75430335 1 Mo Mo2 1 0.50000000 0.50000000 1.00000000 1 Mo Mo3 1 0.24569658 0.00000000 0.24569658 1 " AlNbOs2,agm001149918,0.2275740941045083,261.7528473333793,231.47148284698204,0.0025204818775504,"# generated using pymatgen data_NbAlOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10394977 _cell_length_b 3.10394977 _cell_length_c 6.07358543 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlOs2 _chemical_formula_sum 'Nb1 Al1 Os2' _cell_volume 58.51598419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Al Al1 1 0.50000000 0.50000000 0.50000000 1 Os Os2 1 0.00000000 0.00000000 0.74359839 1 Os Os3 1 0.00000000 0.00000000 0.25640161 1 " Sc2ZnPd,agm001138840,0.4357181385776293,189.8964103478746,134.86281319761358,0.9088952314892936,"# generated using pymatgen data_Sc2ZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29327509 _cell_length_b 3.29327509 _cell_length_c 6.52344773 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2ZnPd _chemical_formula_sum 'Sc2 Zn1 Pd1' _cell_volume 70.75110140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75422647 1 Sc Sc1 1 0.00000000 0.00000000 0.24577348 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " SiZnRu2,agm003192975,0.3937139261787565,260.2274577906467,222.8720464272808,0.8668088009852863,"# generated using pymatgen data_ZnSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91141182 _cell_length_b 2.91141182 _cell_length_c 6.01794937 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSiRu2 _chemical_formula_sum 'Zn1 Si1 Ru2' _cell_volume 51.01005725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Si Si1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.77003417 1 Ru Ru3 1 0.00000000 0.00000000 0.22996559 1 " ZnTaOs2,agm002752774,0.3683271200847496,180.42079985766196,153.575842191936,0.3940454828433395,"# generated using pymatgen data_TaZnOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35830876 _cell_length_b 4.35830876 _cell_length_c 4.35830876 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnOs2 _chemical_formula_sum 'Ta1 Zn1 Os2' _cell_volume 58.53814902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " I2La6Rh,subst248061,0.7008321646081614,116.7941500750114,106.75298285939309,3.852532100223333,"# generated using pymatgen data_La6RhI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84547095 _cell_length_b 8.84578697 _cell_length_c 3.90995796 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00118244 _symmetry_Int_Tables_number 1 _chemical_formula_structural La6RhI2 _chemical_formula_sum 'La6 Rh1 I2' _cell_volume 264.94454474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75940926 0.75942059 0.50000000 1 La La1 1 0.99999999 0.58598520 0.00000000 1 La La2 1 0.24059074 0.00001134 0.50000000 1 La La3 1 0.00000000 0.24054398 0.50000000 1 La La4 1 0.58597976 1.00000482 1.00000000 1 La La5 1 0.41402026 0.41402510 0.00000000 1 Rh Rh6 1 1.00000002 -0.00000214 1.00000000 1 I I7 1 0.66668089 0.33334549 0.50000000 1 I I8 1 0.33331906 0.66666463 0.50000000 1 " Co2GaRe,agm001137082,0.398272444196231,254.9646851735378,226.2951269513619,0.9407808740512424,"# generated using pymatgen data_GaCo2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64005821 _cell_length_b 2.64005821 _cell_length_c 6.79631770 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCo2Re _chemical_formula_sum 'Ga1 Co2 Re1' _cell_volume 47.36970481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75555835 1 Co Co2 1 0.00000000 0.00000000 0.24444157 1 Re Re3 1 0.50000000 0.50000000 0.49999996 1 " Cr2CoIr,agm003175782,0.5144791846200378,285.2725090686868,257.06469043645274,3.5672803731617937,"# generated using pymatgen data_Cr2CoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56232949 _cell_length_b 2.56232949 _cell_length_c 7.11507140 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CoIr _chemical_formula_sum 'Cr2 Co1 Ir1' _cell_volume 46.71423192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73561455 1 Cr Cr1 1 0.00000000 0.00000000 0.26438531 1 Co Co2 1 0.50000000 0.50000000 0.49999993 1 Ir Ir3 1 0.50000000 0.50000000 0.00000000 1 " Sc2FePd,agm001144911,0.1176408372798132,294.3469912243117,253.29467620176615,3.457822384337257e-47,"# generated using pymatgen data_Sc2FePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16771668 _cell_length_b 3.16771668 _cell_length_c 6.28991328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2FePd _chemical_formula_sum 'Sc2 Fe1 Pd1' _cell_volume 63.11568809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.76732125 1 Sc Sc1 1 0.00000000 0.00000000 0.23267875 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 " TiWRe2,agm002746722,0.1983026662844563,276.8517339471676,249.9548239316186,0.0001066723399344,"# generated using pymatgen data_TiRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38453987 _cell_length_b 4.38453987 _cell_length_c 4.38453987 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRe2W _chemical_formula_sum 'Ti1 Re2 W1' _cell_volume 59.60148382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 -0.25000000 0.75000000 -0.25000000 1 Re Re2 1 -0.75000000 2.25000000 -0.75000000 1 W W3 1 -0.50000000 1.50000000 -0.50000000 1 " HCoMoRu2,agm001615937,0.3586624437035156,305.45034535183123,257.78266809230496,0.5523351306660709,"# generated using pymatgen data_CoMoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83133136 _cell_length_b 3.83133136 _cell_length_c 3.66725076 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoMoHRu2 _chemical_formula_sum 'Co1 Mo1 H1 Ru2' _cell_volume 53.83194069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Mo Mo1 1 0.50000000 0.50000000 0.50000010 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 " VRh3,agm002245548,0.3032944369963305,282.4387435719183,260.3327597004304,0.1411822409680538,"# generated using pymatgen data_VRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35211310 _cell_length_b 5.35211123 _cell_length_c 4.26614795 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRh3 _chemical_formula_sum 'V2 Rh6' _cell_volume 105.83197635 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.24999987 1 V V1 1 0.66666672 0.33333345 0.74999962 1 Rh Rh2 1 0.66534326 0.83267192 0.74999962 1 Rh Rh3 1 0.16732860 0.33465720 0.74999962 1 Rh Rh4 1 0.16732866 0.83267192 0.74999962 1 Rh Rh5 1 0.33465697 0.16732854 0.24999987 1 Rh Rh6 1 0.83267169 0.66534338 0.24999987 1 Rh Rh7 1 0.83267157 0.16732854 0.24999987 1 " RuRhHf2,agm002728243,0.5128640480074814,173.13379473280855,157.3636905547774,2.1571495401982688,"# generated using pymatgen data_Hf2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55558198 _cell_length_b 4.55558198 _cell_length_c 4.55558198 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2RuRh _chemical_formula_sum 'Hf2 Ru1 Rh1' _cell_volume 66.85233817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " MgRhSn,agm002161126,0.3536781457830943,185.9742198365163,145.94735089496157,0.2835321848749746,"# generated using pymatgen data_MgSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38633296 _cell_length_b 4.38633296 _cell_length_c 4.38633296 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSnRh _chemical_formula_sum 'Mg1 Sn1 Rh1' _cell_volume 59.67463727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Rh Rh2 1 -0.75000000 2.25000000 -0.75000000 1 " V2RuW,agm001229890,0.3219678144891502,310.42774967365824,285.34327444563195,0.2660312575149912,"# generated using pymatgen data_V2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26282246 _cell_length_b 4.26282246 _cell_length_c 3.00041743 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RuW _chemical_formula_sum 'V2 Ru1 W1' _cell_volume 54.52255121 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.50000014 1 W W3 1 0.50000000 0.50000000 0.50000014 1 " Mg2RhAg,agm003186169,0.1597144173942709,236.4016019112981,175.2598977484577,4.4732364795734885e-09,"# generated using pymatgen data_Mg2AgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44953311 _cell_length_b 4.44953311 _cell_length_c 3.21545510 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AgRh _chemical_formula_sum 'Mg2 Ag1 Rh1' _cell_volume 63.66068909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ag Ag2 1 0.00000000 0.00000000 0.50000014 1 Rh Rh3 1 0.50000000 0.50000000 0.50000014 1 " Mg2RhAg,agm002286356,0.1475173323987582,236.97099816511243,172.2760563248421,4.47908833981522e-12,"# generated using pymatgen data_Mg2AgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59816129 _cell_length_b 4.59816129 _cell_length_c 4.59816129 _cell_angle_alpha 82.61537445 _cell_angle_beta 55.64875047 _cell_angle_gamma 55.64875047 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AgRh _chemical_formula_sum 'Mg2 Ag1 Rh1' _cell_volume 63.64243053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.24999969 0.74999969 1 Mg Mg1 1 0.50000000 0.74999969 0.24999969 1 Ag Ag2 1 0.00000000 0.49999981 0.49999981 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Ti2TaOs,agm001116220,0.5782499898147899,226.9356076958676,170.0328920927646,3.5718964282412538,"# generated using pymatgen data_TaTi2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06297082 _cell_length_b 3.06297082 _cell_length_c 6.65310648 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Os _chemical_formula_sum 'Ta1 Ti2 Os1' _cell_volume 62.41804934 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.77192862 1 Ti Ti2 1 0.00000000 0.00000000 0.22807147 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " Rh2CdW,agm003191980,0.3258045357296145,210.50291115198485,189.68033855944776,0.1954591793956293,"# generated using pymatgen data_CdRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83620727 _cell_length_b 2.83620727 _cell_length_c 7.57377953 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRh2W _chemical_formula_sum 'Cd1 Rh2 W1' _cell_volume 60.92402547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 0.76845311 1 Rh Rh2 1 0.00000000 0.00000000 0.23154678 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " NAlZr2,agm003264948,0.3367182408097692,367.3657765044877,288.225937554613,0.3879276559906232,"# generated using pymatgen data_Zr2AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22127365 _cell_length_b 3.22127252 _cell_length_c 14.30958368 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlN _chemical_formula_sum 'Zr4 Al2 N2' _cell_volume 128.59162015 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.08842111 1 Zr Zr1 1 0.66666672 0.33333345 0.58842109 1 Zr Zr2 1 0.66666672 0.33333345 0.91157889 1 Zr Zr3 1 0.33333351 0.66666701 0.41157889 1 Al Al4 1 0.33333351 0.66666701 0.74999999 1 Al Al5 1 0.66666672 0.33333345 0.24999999 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.50000000 1 " LiAlPd2,agm002218612,0.2306715188693309,288.5252570815146,201.9028397785293,0.0028343204435072,"# generated using pymatgen data_LiAlPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20664605 _cell_length_b 4.20664605 _cell_length_c 4.20664605 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlPd2 _chemical_formula_sum 'Li1 Al1 Pd2' _cell_volume 52.63721693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Pd Pd2 1 0.25000000 0.25000000 0.25000000 1 Pd Pd3 1 0.75000000 0.75000000 0.75000000 1 " LiRhInSn,agm001335597,0.3778321313088668,181.51633913110575,137.26717646561033,0.4157032233891417,"# generated using pymatgen data_LiInSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56773401 _cell_length_b 4.56773401 _cell_length_c 4.56773401 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInSnRh _chemical_formula_sum 'Li1 In1 Sn1 Rh1' _cell_volume 67.38875281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Sn Sn2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " Ni2MoRh,agm003192789,0.342102658869602,264.48388942119914,247.11687913286644,0.3753056929238867,"# generated using pymatgen data_Ni2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52469243 _cell_length_b 4.52469243 _cell_length_c 4.52469243 _cell_angle_alpha 69.35821035 _cell_angle_beta 47.44776030 _cell_angle_gamma 47.44776030 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2MoRh _chemical_formula_sum 'Ni2 Mo1 Rh1' _cell_volume 49.32285549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo2 1 0.50000000 0.25000000 -0.25000000 1 Rh Rh3 1 0.00000000 0.50000000 0.50000000 1 " Hf,agm002154281,0.5154510018138134,141.90199773001447,127.77952408228067,1.7860562907851212,"# generated using pymatgen data_Hf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16424369 _cell_length_b 3.16424259 _cell_length_c 4.99102170 _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 Hf2 _cell_volume 43.27725768 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000003 1 Hf Hf1 1 0.66666672 0.33333345 0.75000003 1 " TiV4Re,agm001186380,0.2466500430320383,340.6858183763201,305.1341121450421,0.0132391321392452,"# generated using pymatgen data_TiV4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87951301 _cell_length_b 4.87951301 _cell_length_c 4.87951301 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV4Re _chemical_formula_sum 'Ti1 V4 Re1' _cell_volume 82.15130034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.87479270 1.62493090 -0.37506910 1 V V2 1 -0.37506910 1.12520730 -0.37506910 1 V V3 1 -0.37506910 1.62493090 -0.87479270 1 V V4 1 -0.37506910 1.62493090 -0.37506910 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 " TiZr2,agm002322175,0.6331974699285262,192.4589924802542,153.871286891234,4.254414503243719,"# generated using pymatgen data_Zr2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83421160 _cell_length_b 4.83420991 _cell_length_c 2.97596967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ti _chemical_formula_sum 'Zr2 Ti1' _cell_volume 60.22963651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999984 1 Zr Zr1 1 0.33333351 0.66666701 0.49999984 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 " HCr2IrMn,subst1116892,0.7888997622606773,326.19722162488443,266.2357120299449,12.686255182549145,"# generated using pymatgen data_MnCr2HIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66908034 _cell_length_b 3.66908034 _cell_length_c 3.63390763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr2HIr _chemical_formula_sum 'Mn1 Cr2 Ir1 H1' _cell_volume 48.92021165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " CAlZr2,agm003264937,0.2976789509738974,360.76067367040105,262.59758234684153,0.1186728942642205,"# generated using pymatgen data_Zr2AlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29085357 _cell_length_b 3.29085242 _cell_length_c 14.50912330 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlC _chemical_formula_sum 'Zr4 Al2 C2' _cell_volume 136.07825084 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.08651331 1 Zr Zr1 1 0.33333351 0.66666701 0.58651329 1 Zr Zr2 1 0.33333351 0.66666701 0.91348662 1 Zr Zr3 1 0.66666672 0.33333345 0.41348665 1 Al Al4 1 0.66666672 0.33333345 0.74999995 1 Al Al5 1 0.33333351 0.66666701 0.24999998 1 C C6 1 0.00000000 0.00000000 0.00000000 1 C C7 1 0.00000000 0.00000000 0.49999998 1 " BRh3In,agm002138016,0.2720058731293752,253.1768287697495,163.489626633846,0.0272378937123169,"# generated using pymatgen data_InBRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09165850 _cell_length_b 4.09165850 _cell_length_c 4.09165850 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBRh3 _chemical_formula_sum 'In1 B1 Rh3' _cell_volume 68.50119348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.50000000 1 Rh Rh3 1 0.50000000 0.00000000 0.50000000 1 Rh Rh4 1 0.50000000 0.50000000 0.00000000 1 " IrMo2NbRu2,subst745801,1.0083099973188732,191.45288124711743,118.06658897497508,8.982845773529329,"# generated using pymatgen data_NbMo2IrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81697262 _cell_length_b 4.73707873 _cell_length_c 6.91491471 _cell_angle_alpha 74.17406543 _cell_angle_beta 90.00000072 _cell_angle_gamma 90.00000014 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2IrRu2 _chemical_formula_sum 'Nb1 Mo2 Ir1 Ru2' _cell_volume 88.77646668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 1.00000000 1 Mo Mo1 1 -0.00000000 0.23865456 0.34900689 1 Mo Mo2 1 0.00000000 0.76134544 0.65099211 1 Ir Ir3 1 0.50000000 0.50000000 1.00000000 1 Ru Ru4 1 0.50000000 0.74426037 0.33485026 1 Ru Ru5 1 0.50000000 0.25573963 0.66514974 1 " MgAlGa,agm001238619,0.3033795500330644,252.86469167540028,193.83669537767227,0.1055220577713176,"# generated using pymatgen data_MgAlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37564138 _cell_length_b 4.37564138 _cell_length_c 4.37564138 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlGa _chemical_formula_sum 'Mg1 Al1 Ga1' _cell_volume 59.23933352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga2 1 -0.75000000 2.25000000 -0.75000000 1 " S4CrCo3,agm002311260,0.5222096003711623,263.64062150208656,159.18717947260976,2.348134088875178,"# generated using pymatgen data_CrCo3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03620489 _cell_length_b 5.03620489 _cell_length_c 5.03620489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCo3S4 _chemical_formula_sum 'Cr1 Co3 S4' _cell_volume 127.73507630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.50000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.50000000 1 Co Co3 1 0.50000000 0.00000000 0.00000000 1 S S4 1 0.75388630 0.24611370 0.75388630 1 S S5 1 0.24611370 0.75388630 0.75388630 1 S S6 1 0.75388630 0.75388630 0.24611370 1 S S7 1 0.24611370 0.24611370 0.24611370 1 " V6FeNi,agm003264106,0.4200555091363067,330.1116942629937,308.32610641900834,1.7179510373761435,"# generated using pymatgen data_V6FeNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59859704 _cell_length_b 4.59859704 _cell_length_c 4.59859704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6FeNi _chemical_formula_sum 'V6 Fe1 Ni1' _cell_volume 97.24696709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74754360 1 V V1 1 0.50000000 0.25245640 0.00000000 1 V V2 1 0.74754360 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.25245640 1 V V4 1 0.50000000 0.74754360 0.00000000 1 V V5 1 0.25245640 0.00000000 0.50000000 1 Fe Fe6 1 0.50000000 0.50000000 0.50000000 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 " Re6Rh2Zr4,subst95016,0.6513509546076253,192.06847566858087,172.89292085454048,5.156841585545294,"# generated using pymatgen data_Zr2Re3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14035221 _cell_length_b 5.14035193 _cell_length_c 8.83657548 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000023 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Re3Rh _chemical_formula_sum 'Zr4 Re6 Rh2' _cell_volume 202.20893991 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.33333339 0.66666673 0.43153549 1 Zr Zr1 1 0.66666661 0.33333327 0.56846451 1 Zr Zr2 1 0.66666661 0.33333327 0.93153549 1 Zr Zr3 1 0.33333339 0.66666673 0.06846451 1 Re Re4 1 0.16989771 0.33979548 0.75000000 1 Re Re5 1 0.16989771 0.83010212 0.75000000 1 Re Re6 1 0.33979566 0.16989839 0.25000000 1 Re Re7 1 0.83010229 0.66020452 0.25000000 1 Re Re8 1 0.66020434 0.83010261 0.75000000 1 Re Re9 1 0.83010229 0.16989788 0.25000000 1 Rh Rh10 1 1.00000000 1.00000000 0.00000000 1 Rh Rh11 1 1.00000000 1.00000000 0.50000000 1 " Ru6Sc4Tc2,subst94304,1.0188263375598212,202.8052041138885,179.3633807335366,13.66792778293312,"# generated using pymatgen data_Sc2TcRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19853016 _cell_length_b 5.19853016 _cell_length_c 8.19650354 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TcRu3 _chemical_formula_sum 'Sc4 Tc2 Ru6' _cell_volume 191.83170998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333400 0.66666700 0.43460065 1 Sc Sc1 1 0.66666600 0.33333400 0.56539935 1 Sc Sc2 1 0.66666700 0.33333300 0.93460065 1 Sc Sc3 1 0.33333400 0.66666800 0.06540035 1 Tc Tc4 1 1.00000000 0.00000000 0.99999900 1 Tc Tc5 1 0.00000000 1.00000000 0.50000100 1 Ru Ru6 1 0.17348924 0.34697848 0.75000000 1 Ru Ru7 1 0.17348924 0.82650976 0.75000000 1 Ru Ru8 1 0.34697848 0.17348924 0.25000000 1 Ru Ru9 1 0.82651076 0.65302152 0.25000000 1 Ru Ru10 1 0.65302052 0.82650976 0.75000000 1 Ru Ru11 1 0.82651076 0.17348924 0.25000000 1 " LiY2Cd,agm002692402,0.4427044982204451,192.59374046388032,139.62293618204072,1.0171532188592494,"# generated using pymatgen data_LiY2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19853697 _cell_length_b 5.19853697 _cell_length_c 5.19853697 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Cd _chemical_formula_sum 'Li1 Y2 Cd1' _cell_volume 99.34097398 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 " GaRu,agm001191363,0.4907611331049171,190.99923776742853,176.68371704492824,2.032112052297134,"# generated using pymatgen data_GaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99077411 _cell_length_b 2.99077411 _cell_length_c 2.99077411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaRu _chemical_formula_sum 'Ga1 Ru1' _cell_volume 26.75166630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.50000000 0.50000000 0.50000000 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 " TiTc2Hf,agm001229187,0.4176355333056822,253.3779136453312,227.5515454825612,1.230406996057145,"# generated using pymatgen data_HfTiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45560859 _cell_length_b 4.45560859 _cell_length_c 3.16079537 _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 62.74952550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Tc Tc2 1 0.00000000 0.50000000 0.00000000 1 Tc Tc3 1 0.50000000 0.00000000 0.00000000 1 " MgTi2,agm001851372,0.277008364382023,300.7709877673399,270.14266258548633,0.0559060582056863,"# generated using pymatgen data_MgTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19192843 _cell_length_b 7.19192843 _cell_length_c 7.19192843 _cell_angle_alpha 32.23365756 _cell_angle_beta 22.64025429 _cell_angle_gamma 22.64025429 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2 _chemical_formula_sum 'Mg1 Ti2' _cell_volume 55.07846557 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.68040830 0.68040830 1 Ti Ti2 1 0.00000000 0.31959166 0.31959166 1 " TiCuZr,agm003157861,0.3323580044729468,230.7285918202636,187.5347605632739,0.2276003432724861,"# generated using pymatgen data_ZrTiCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84971294 _cell_length_b 5.84971294 _cell_length_c 5.84971294 _cell_angle_alpha 43.14288188 _cell_angle_beta 30.13723211 _cell_angle_gamma 30.13723211 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiCu _chemical_formula_sum 'Zr1 Ti1 Cu1' _cell_volume 50.32608351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.33594779 0.33594779 1 Ti Ti1 1 0.00000000 0.64949792 0.64949792 1 Cu Cu2 1 0.00000000 0.01455434 0.01455434 1 " VNbTaOs,agm001391471,0.2080528061496143,281.8227781222984,244.28449258269347,0.0003774533903833,"# generated using pymatgen data_TaNbVOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43292084 _cell_length_b 4.43292084 _cell_length_c 4.43292084 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbVOs _chemical_formula_sum 'Ta1 Nb1 V1 Os1' _cell_volume 61.59634313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 V V2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Ti2RuRh,agm001228399,0.5889034791704505,225.65478450006552,190.1271769725186,4.22482065381009,"# generated using pymatgen data_Ti2RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30103646 _cell_length_b 4.30103646 _cell_length_c 3.08921944 _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 57.14720663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 Ru Ru2 1 0.00000000 0.00000000 0.50000028 1 Rh Rh3 1 0.50000000 0.50000000 0.50000028 1 " Be2NiCu,agm003191627,0.2885223415502813,439.90052664447165,322.32047952956856,0.1053767030561503,"# generated using pymatgen data_Be2CuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56579454 _cell_length_b 2.56579454 _cell_length_c 5.56081316 _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 36.60851033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73596561 1 Be Be1 1 0.00000000 0.00000000 0.26403444 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 " ScRh3,agm002184768,0.3625772550949556,229.21795714539084,210.7889133095088,0.4862450770912265,"# generated using pymatgen data_ScRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52046819 _cell_length_b 5.52046625 _cell_length_c 4.42302119 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRh3 _chemical_formula_sum 'Sc2 Rh6' _cell_volume 116.73504958 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75000012 1 Rh Rh2 1 0.67273742 0.83636904 0.75000012 1 Rh Rh3 1 0.16363148 0.32726295 0.75000012 1 Rh Rh4 1 0.16363162 0.83636904 0.75000012 1 Rh Rh5 1 0.32726281 0.16363142 0.25000000 1 Rh Rh6 1 0.83636881 0.67273762 0.25000000 1 Rh Rh7 1 0.83636861 0.16363142 0.25000000 1 " TiHf2,agm001850184,1.582584681044266,141.3915774292131,116.71161291795786,15.851208105641549,"# generated using pymatgen data_Hf2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68876197 _cell_length_b 6.68876197 _cell_length_c 6.68876197 _cell_angle_alpha 37.94465058 _cell_angle_beta 26.58101328 _cell_angle_gamma 26.58101328 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ti _chemical_formula_sum 'Hf2 Ti1' _cell_volume 59.82378677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66141141 0.66141141 1 Hf Hf1 1 0.00000000 0.33858842 0.33858842 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 " Ti2TcOs,agm001228447,0.3186187787961151,306.57015782507534,279.1077649383153,0.2378023334692729,"# generated using pymatgen data_Ti2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33697183 _cell_length_b 4.33697183 _cell_length_c 3.05799450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcOs _chemical_formula_sum 'Ti2 Tc1 Os1' _cell_volume 57.51881117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 Os Os3 1 0.00000000 0.00000000 0.50000028 1 " As2ZrHf,agm005120946,0.149181703668341,232.8463006696683,194.9060979521487,1.6368225334240583e-11,"# generated using pymatgen data_HfZrAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86673787 _cell_length_b 6.86673912 _cell_length_c 6.86673787 _cell_angle_alpha 31.47198071 _cell_angle_beta 31.47197536 _cell_angle_gamma 31.47198071 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrAs2 _chemical_formula_sum 'Hf1 Zr1 As2' _cell_volume 78.34734814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.32853178 0.32853073 0.32853178 1 Zr Zr1 1 0.50489745 0.50489584 0.50489745 1 As As2 1 0.91843596 0.91843302 0.91843596 1 As As3 1 0.74814109 0.74813870 0.74814109 1 " B2Re,agm003201676,0.2256215287028694,609.1764104436123,418.9145544100392,0.0038644322938627,"# generated using pymatgen data_ReB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89095277 _cell_length_b 2.89095176 _cell_length_c 7.45494905 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReB2 _chemical_formula_sum 'Re2 B4' _cell_volume 53.95815633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000010 1 Re Re1 1 0.33333351 0.66666701 0.25000002 1 B B2 1 0.66666672 0.33333345 0.45161233 1 B B3 1 0.33333351 0.66666701 0.95161237 1 B B4 1 0.66666672 0.33333345 0.04838774 1 B B5 1 0.33333351 0.66666701 0.54838782 1 " MgAlY2,agm001213674,0.273013427942771,227.0850601074026,187.43176172108596,0.0326397340349791,"# generated using pymatgen data_Y2MgAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13718460 _cell_length_b 5.13718460 _cell_length_c 3.68321238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgAl _chemical_formula_sum 'Y2 Mg1 Al1' _cell_volume 97.20242653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.50000014 1 Al Al3 1 0.50000000 0.50000000 0.50000014 1 " VNbMoTc,agm001397740,0.298452534156661,302.7299282499346,284.13716823004654,0.1315949196704243,"# generated using pymatgen data_NbVTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37934356 _cell_length_b 4.37934356 _cell_length_c 4.37934356 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVTcMo _chemical_formula_sum 'Nb1 V1 Tc1 Mo1' _cell_volume 59.38982612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 " ZrPd3,agm001282989,0.1693159966335677,205.1918001450109,189.79786829499253,1.665863214702872e-07,"# generated using pymatgen data_ZrPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89175853 _cell_length_b 4.89175853 _cell_length_c 4.89175853 _cell_angle_alpha 69.83406167 _cell_angle_beta 47.74974457 _cell_angle_gamma 47.74974457 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPd3 _chemical_formula_sum 'Zr1 Pd3' _cell_volume 62.89451135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.74999995 0.24999995 1 Pd Pd2 1 0.00000000 0.49999990 0.49999990 1 Pd Pd3 1 0.50000000 0.24999995 -0.25000005 1 " HMoReRu2,subst1449091,0.6221542837032823,335.88471837598684,226.59840723429795,5.970388044630493,"# generated using pymatgen data_ReMoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86687513 _cell_length_b 3.86687513 _cell_length_c 3.91522791 _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 58.54331962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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 " WOs5,agm003204066,0.4039866190907558,234.4889892666457,224.11676052324995,1.0094363462109124,"# generated using pymatgen data_Os5W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75677975 _cell_length_b 4.75677808 _cell_length_c 4.33952930 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os5W _chemical_formula_sum 'Os5 W1' _cell_volume 85.03527871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66018950 0.00000000 0.00000000 1 Os Os1 1 0.33981051 0.33981063 0.00000000 1 Os Os2 1 0.00000012 0.66018983 0.00000000 1 Os Os3 1 0.66666672 0.33333345 0.49999978 1 Os Os4 1 0.33333351 0.66666701 0.49999978 1 W W5 1 0.00000000 0.00000000 0.49999978 1 " Be4SiIr,agm003199440,0.7311139928967154,461.92515708976174,266.01811759208664,10.740487479446346,"# generated using pymatgen data_Be4SiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29773161 _cell_length_b 4.29773161 _cell_length_c 4.29773161 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4SiIr _chemical_formula_sum 'Be4 Si1 Ir1' _cell_volume 56.13101239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.37594810 0.37594810 0.87215570 1 Be Be1 1 0.87215570 0.37594810 0.37594810 1 Be Be2 1 0.37594810 0.37594810 0.37594810 1 Be Be3 1 0.37594810 0.87215570 0.37594810 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 Ir Ir5 1 0.75000000 0.75000000 0.75000000 1 " LiAlVOs,agm001381664,0.4560595267834275,310.23010959249126,254.6517396759456,2.1322835481549216,"# generated using pymatgen data_LiAlVOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19444351 _cell_length_b 4.19444351 _cell_length_c 4.19444351 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlVOs _chemical_formula_sum 'Li1 Al1 V1 Os1' _cell_volume 52.18047798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 V V2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 -0.75000000 2.25000000 -0.75000000 1 " HCr3Os,subst621727,0.8608831952735506,292.07448907860646,223.12034448828663,12.73587012313758,"# generated using pymatgen data_Cr3HOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68318822 _cell_length_b 3.68318822 _cell_length_c 3.68318822 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3HOs _chemical_formula_sum 'Cr3 Os1 H1' _cell_volume 49.96567282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " Ta3W,agm003188924,0.6214792330698021,185.8066172495279,165.6088481059309,4.326598140312398,"# generated using pymatgen data_Ta3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57844174 _cell_length_b 4.57844174 _cell_length_c 3.24703088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3W _chemical_formula_sum 'Ta3 W1' _cell_volume 68.06467927 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000014 1 Ta Ta2 1 0.50000000 0.00000000 0.50000014 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " LiVNiRu,agm001309915,0.1830515411406892,291.4890565721762,257.96097418695933,7.622240864323524e-06,"# generated using pymatgen data_LiVNiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04329082 _cell_length_b 4.04329082 _cell_length_c 4.04329082 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVNiRu _chemical_formula_sum 'Li1 V1 Ni1 Ru1' _cell_volume 46.74013272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ni Ni2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " Si3SrPd,agm002186911,0.512116811383578,303.4679211585453,241.3544062555783,3.29770573358968,"# generated using pymatgen data_SrSi3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82558141 _cell_length_b 5.82558141 _cell_length_c 5.82558141 _cell_angle_alpha 62.39904641 _cell_angle_beta 42.97464847 _cell_angle_gamma 42.97464847 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSi3Pd _chemical_formula_sum 'Sr1 Si3 Pd1' _cell_volume 90.75989495 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 1.00021981 1.00021981 1 Si Si1 1 0.00000000 0.60344401 0.60344401 1 Si Si2 1 -0.50000000 0.74486423 0.24486423 1 Si Si3 1 0.50000000 0.24486423 -0.25513577 1 Pd Pd4 1 0.00000000 0.35894566 0.35894566 1 " MoTa,agm001191647,0.2856699845680686,253.8580045209595,223.65796808078005,0.0656066275534426,"# generated using pymatgen data_TaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19575672 _cell_length_b 3.19575672 _cell_length_c 3.19575672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo _chemical_formula_sum 'Ta1 Mo1' _cell_volume 32.63781936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 1 " MoRu2Rh,agm003183316,0.5029639611401356,252.35731854362933,241.16974480819997,3.060362508699828,"# generated using pymatgen data_MoRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81715259 _cell_length_b 3.81715259 _cell_length_c 3.79357785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRu2Rh _chemical_formula_sum 'Mo1 Ru2 Rh1' _cell_volume 55.27490983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 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 0.50000010 1 " MgRuRhSb,agm001313609,0.2040652085371179,210.78938132000312,183.36080231894124,0.0001726912165081,"# generated using pymatgen data_MgSbRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42403881 _cell_length_b 4.42403881 _cell_length_c 4.42403881 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSbRuRh _chemical_formula_sum 'Mg1 Sb1 Ru1 Rh1' _cell_volume 61.22683184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Sb Sb1 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 " HMn2,agm001850457,0.3634087918086613,471.9419184813745,376.0559488956295,0.8822425670754137,"# generated using pymatgen data_Mn2H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53125567 _cell_length_b 2.53125479 _cell_length_c 4.03811977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2H _chemical_formula_sum 'Mn2 H1' _cell_volume 22.40689370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26795555 1 Mn Mn1 1 0.33333351 0.66666701 0.73204457 1 H H2 1 0.00000000 0.00000000 0.00000000 1 " Al5TiRh,agm002249310,0.3564082931232301,296.71331437895265,255.54928491794007,0.5238598397540541,"# generated using pymatgen data_TiAl5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11439830 _cell_length_b 4.11439830 _cell_length_c 6.55863068 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl5Rh _chemical_formula_sum 'Ti1 Al5 Rh1' _cell_volume 111.02629325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.28850551 1 Al Al2 1 0.00000000 0.50000000 0.71149437 1 Al Al3 1 0.50000000 0.00000000 0.28850551 1 Al Al4 1 0.50000000 0.00000000 0.71149437 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Rh Rh6 1 0.00000000 0.00000000 0.49999994 1 " HMoTc2Rh,agm001618496,0.7814488662893302,311.334490549362,223.38831298802464,10.465928000293015,"# generated using pymatgen data_Tc2MoHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86348417 _cell_length_b 3.86348417 _cell_length_c 3.93641516 _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 58.75693991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.50000000 0.50000000 0.49999990 1 " Ti3NbTc2,agm003435929,0.7864634092669172,230.756879528194,184.00250354266413,8.71648055148601,"# generated using pymatgen data_Ti3NbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07739672 _cell_length_b 3.07739672 _cell_length_c 9.69981597 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3NbTc2 _chemical_formula_sum 'Ti3 Nb1 Tc2' _cell_volume 91.86085153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.69077262 1 Ti Ti2 1 0.00000000 0.00000000 0.30922738 1 Nb Nb3 1 0.50000000 0.50000000 0.50000000 1 Tc Tc4 1 0.50000000 0.50000000 0.83898460 1 Tc Tc5 1 0.50000000 0.50000000 0.16101537 1 " Tc2W2,subst662187,0.7735953184013281,219.20227930259423,200.87757237533623,9.128767661363106,"# generated using pymatgen data_TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37256921 _cell_length_b 5.15323546 _cell_length_c 3.10020588 _cell_angle_alpha 72.49133530 _cell_angle_beta 90.00000471 _cell_angle_gamma 115.10341964 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcW _chemical_formula_sum 'Tc2 W2' _cell_volume 59.66495942 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.90898359 0.98469122 0.00745997 1 Tc Tc1 1 0.17435440 0.51531537 0.24253861 1 W W2 1 0.42151889 0.00973800 0.49517498 1 W W3 1 0.66180911 0.49025541 0.75482644 1 " Mn2Re6Zr4,subst95018,0.7881387074337854,215.39896614679608,192.9171659042167,9.138395130341987,"# generated using pymatgen data_Zr2MnRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18659810 _cell_length_b 5.18659809 _cell_length_c 8.40972718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MnRe3 _chemical_formula_sum 'Zr4 Mn2 Re6' _cell_volume 195.91953053 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43798729 1 Zr Zr1 1 0.66666700 0.33333300 0.56201271 1 Zr Zr2 1 0.66666700 0.33333300 0.93798729 1 Zr Zr3 1 0.33333300 0.66666700 0.06201271 1 Mn Mn4 1 0.00000000 0.00000000 1.00000000 1 Mn Mn5 1 1.00000000 1.00000000 0.50000000 1 Re Re6 1 0.16830303 0.33660807 0.75000000 1 Re Re7 1 0.16830403 0.83169497 0.75000000 1 Re Re8 1 0.33660807 0.16830403 0.25000000 1 Re Re9 1 0.83169597 0.66339193 0.25000000 1 Re Re10 1 0.66339193 0.83169597 0.75000000 1 Re Re11 1 0.83169597 0.16830403 0.25000000 1 " Tc5Re,agm003198606,1.1238686910721278,211.16446562792956,197.76784622362936,17.384284850770435,"# generated using pymatgen data_ReTc5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71133415 _cell_length_b 2.71133415 _cell_length_c 11.56771736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc5 _chemical_formula_sum 'Re1 Tc5' _cell_volume 85.03814085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 0.83193733 1 Tc Tc2 1 0.00000000 0.00000000 0.16806267 1 Tc Tc3 1 0.50000000 0.50000000 0.66642746 1 Tc Tc4 1 0.50000000 0.50000000 0.33357257 1 Tc Tc5 1 0.00000000 0.00000000 0.50000000 1 " NRePt,agm002106331,0.7314619155549202,356.4247659527132,223.82239382131183,9.040938586811842,"# generated using pymatgen data_RePtN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77436403 _cell_length_b 5.77436269 _cell_length_c 5.77436403 _cell_angle_alpha 27.64157008 _cell_angle_beta 27.64160201 _cell_angle_gamma 27.64157008 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePtN _chemical_formula_sum 'Re1 Pt1 N1' _cell_volume 36.58465287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.13722558 0.13722608 0.13722558 1 Pt Pt1 1 0.60616883 0.60617103 0.60616883 1 N N2 1 0.72807408 0.72807672 0.72807408 1 " TiRh2Au,agm002358498,0.2792326248441927,214.3362982285866,192.4601154466436,0.0437064519387874,"# generated using pymatgen data_TiRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94210773 _cell_length_b 3.94210773 _cell_length_c 3.72831934 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRh2Au _chemical_formula_sum 'Ti1 Rh2 Au1' _cell_volume 57.93887807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.00000000 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 " V5Os,agm003298968,0.4665298330044701,327.1608948015701,293.7781306113023,2.72265190075622,"# generated using pymatgen data_V5Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95507793 _cell_length_b 2.95507793 _cell_length_c 8.93226975 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V5Os _chemical_formula_sum 'V5 Os1' _cell_volume 78.00091693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66986993 1 V V1 1 0.50000000 0.50000000 0.83520721 1 V V2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.50000000 0.50000000 0.16479279 1 V V4 1 0.00000000 0.00000000 0.33013007 1 Os Os5 1 0.50000000 0.50000000 0.50000000 1 " HCr2Rh,agm005113231,0.7077749516031203,383.0793756285249,267.17555044419834,9.95255137027231,"# generated using pymatgen data_Cr2HRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51102739 _cell_length_b 6.51102843 _cell_length_c 6.51102739 _cell_angle_alpha 23.31689330 _cell_angle_beta 23.31687649 _cell_angle_gamma 23.31689330 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HRh _chemical_formula_sum 'Cr2 H1 Rh1' _cell_volume 37.96785779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.94203124 0.94202720 0.94203124 1 Cr Cr1 1 0.72502459 0.72502148 0.72502459 1 H H2 1 0.33215682 0.33215539 0.33215682 1 Rh Rh3 1 0.50078987 0.50078772 0.50078987 1 " P2ScCo2,agm002378231,0.3156297618498764,335.3913262748976,274.0880504737111,0.2151095671964441,"# generated using pymatgen data_Sc(CoP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64071750 _cell_length_b 3.64071622 _cell_length_c 5.94764358 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(CoP)2 _chemical_formula_sum 'Sc1 Co2 P2' _cell_volume 68.27305333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66666672 0.33333345 0.35974777 1 Co Co2 1 0.33333351 0.66666701 0.64025236 1 P P3 1 0.33333351 0.66666701 0.27434261 1 P P4 1 0.66666672 0.33333345 0.72565752 1 " AlHf2Re,agm001153756,0.1696106920689579,224.99211718186984,185.2158904889116,1.7819174529988838e-07,"# generated using pymatgen data_Hf2AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32347311 _cell_length_b 3.32347311 _cell_length_c 6.39934416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2AlRe _chemical_formula_sum 'Hf2 Al1 Re1' _cell_volume 70.68378662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.76075158 1 Hf Hf1 1 0.00000000 0.00000000 0.23924848 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " LiZr2Os,agm002695218,0.3636891257459357,231.787930008977,184.43381469796836,0.4349610577503279,"# generated using pymatgen data_LiZr2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61538045 _cell_length_b 4.61538045 _cell_length_c 4.61538045 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr2Os _chemical_formula_sum 'Li1 Zr2 Os1' _cell_volume 69.51964105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " TcOs,agm002026339,0.4730813406568474,272.93186911428745,256.0747830343301,2.5212530809107783,"# generated using pymatgen data_TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72462126 _cell_length_b 2.72462031 _cell_length_c 4.32850499 _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 'Tc1 Os1' _cell_volume 27.82791278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Os Os1 1 0.00000000 0.00000000 0.50000000 1 " Rh5Pt,agm003204087,0.3628344120228554,252.6794327264813,237.06932982039805,0.5493832572096563,"# generated using pymatgen data_PtRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68533409 _cell_length_b 2.68533409 _cell_length_c 11.45854343 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh5 _chemical_formula_sum 'Pt1 Rh5' _cell_volume 82.62777612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.82804370 1 Rh Rh2 1 0.00000000 0.00000000 0.17195630 1 Rh Rh3 1 0.50000000 0.50000000 0.66509794 1 Rh Rh4 1 0.50000000 0.50000000 0.33490206 1 Rh Rh5 1 0.00000000 0.00000000 0.50000000 1 " LiOY2Tl,agm001619997,0.1658320902769855,290.6108058037659,213.92146025014853,5.940485019192894e-08,"# generated using pymatgen data_LiY2TlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72267745 _cell_length_b 4.72267745 _cell_length_c 4.23857468 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2TlO _chemical_formula_sum 'Li1 Y2 Tl1 O1' _cell_volume 94.53582300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Tl Tl3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " TiZrMo,agm001259754,1.0551885401944685,184.74544105146524,141.548630711682,11.499147430548552,"# generated using pymatgen data_ZrTiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52810164 _cell_length_b 4.52810005 _cell_length_c 2.96323046 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiMo _chemical_formula_sum 'Zr1 Ti1 Mo1' _cell_volume 52.61725553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.29298283 1 Ti Ti1 1 0.33333351 0.66666701 0.72168491 1 Mo Mo2 1 0.66666672 0.33333345 0.98533333 1 " MgCuPd2,agm001130150,0.1093084967767684,210.8720117084441,143.95828376687686,1.4085362242973865e-196,"# generated using pymatgen data_MgCuPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07196365 _cell_length_b 3.07196365 _cell_length_c 5.96048193 _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 56.24883368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.76300552 1 Pd Pd3 1 0.00000000 0.00000000 0.23699458 1 " AlGa2Zr,agm003624524,0.2648308049096082,250.86605143905365,205.6597595749064,0.0244503210228593,"# generated using pymatgen data_ZrAlGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29245829 _cell_length_b 5.29245829 _cell_length_c 5.29245829 _cell_angle_alpha 62.31751702 _cell_angle_beta 42.92164666 _cell_angle_gamma 42.92164666 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlGa2 _chemical_formula_sum 'Zr1 Al1 Ga2' _cell_volume 67.92258683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.24999983 0.74999983 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.00000000 0.49999991 0.49999991 1 Ga Ga3 1 0.50000000 0.74999983 0.24999983 1 " Ti2MnTc,agm002744513,0.4262094242807596,299.57575670243006,271.3711861913611,1.6317543516462722,"# generated using pymatgen data_Ti2MnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25546407 _cell_length_b 4.25546407 _cell_length_c 4.25546407 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnTc _chemical_formula_sum 'Ti2 Mn1 Tc1' _cell_volume 54.49112665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " Si2Sr,agm002186576,0.1374458078843553,326.9026600519133,256.82018089792524,3.7149937490638424e-16,"# generated using pymatgen data_SrSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98345733 _cell_length_b 5.98345771 _cell_length_c 5.98345733 _cell_angle_alpha 37.94867477 _cell_angle_beta 37.94871065 _cell_angle_gamma 37.94867477 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSi2 _chemical_formula_sum 'Sr1 Si2' _cell_volume 72.71226458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.19491389 0.19491337 0.19491389 1 Si Si2 1 0.80508682 0.80508468 0.80508682 1 " BW,agm003263694,0.4191990849256652,449.500396728829,305.8277809157313,1.6909810127545046,"# generated using pymatgen data_BW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75338814 _cell_length_b 8.75338814 _cell_length_c 8.75338814 _cell_angle_alpha 29.14364588 _cell_angle_beta 20.49532708 _cell_angle_gamma 20.49532708 _symmetry_Int_Tables_number 1 _chemical_formula_structural BW _chemical_formula_sum 'B4 W4' _cell_volume 82.17837769 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 -0.50000000 0.59369676 0.09369676 1 B B1 1 0.00000000 0.84369674 0.84369674 1 B B2 1 0.00000000 0.15630324 0.15630324 1 B B3 1 -0.50000000 0.90630322 0.40630322 1 W W4 1 0.50000000 0.44660637 -0.05339363 1 W W5 1 0.00000000 0.69660637 0.69660637 1 W W6 1 0.00000000 0.30339360 0.30339360 1 W W7 1 0.50000000 0.05339362 -0.44660638 1 " V2NbW,agm001146211,0.723121372208938,258.2285764239748,205.86838737112217,8.056690394209516,"# generated using pymatgen data_NbV2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07396236 _cell_length_b 3.07396236 _cell_length_c 6.22368252 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV2W _chemical_formula_sum 'Nb1 V2 W1' _cell_volume 58.80909823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 V V1 1 0.00000000 0.00000000 0.75851465 1 V V2 1 0.00000000 0.00000000 0.24148510 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " NiMoTc2,agm003183212,0.5646550566058643,242.42034346622796,224.69148082607384,4.346048791111899,"# generated using pymatgen data_Tc2NiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60159131 _cell_length_b 4.60159131 _cell_length_c 4.60159131 _cell_angle_alpha 71.20567325 _cell_angle_beta 48.61725155 _cell_angle_gamma 48.61725155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2NiMo _chemical_formula_sum 'Tc2 Ni1 Mo1' _cell_volume 53.69979617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000010 0.75000010 1 Tc Tc1 1 0.00000000 0.50000005 0.50000005 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 0.50000000 0.75000010 0.25000010 1 " BMo,agm003263695,0.3495033309849987,486.9199307083792,389.94827740311695,0.6953129150394367,"# generated using pymatgen data_BMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74848298 _cell_length_b 8.74848298 _cell_length_c 8.74848298 _cell_angle_alpha 29.02818908 _cell_angle_beta 20.41502662 _cell_angle_gamma 20.41502662 _symmetry_Int_Tables_number 1 _chemical_formula_structural BMo _chemical_formula_sum 'B4 Mo4' _cell_volume 81.42678012 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 -0.50000000 0.90565269 0.40565269 1 B B1 1 0.00000000 0.15565269 0.15565269 1 B B2 1 0.00000000 0.84434729 0.84434729 1 B B3 1 -0.50000000 0.59434731 0.09434731 1 Mo Mo4 1 0.50000000 0.05345218 -0.44654782 1 Mo Mo5 1 0.00000000 0.30345218 0.30345218 1 Mo Mo6 1 0.00000000 0.69654780 0.69654780 1 Mo Mo7 1 0.50000000 0.44654780 -0.05345220 1 " HSnHf,agm001277067,0.4315225933405957,437.9097503394338,154.06758713195427,0.9897280128714404,"# generated using pymatgen data_HfSnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44684708 _cell_length_b 3.44684587 _cell_length_c 4.46545588 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSnH _chemical_formula_sum 'Hf1 Sn1 H1' _cell_volume 45.94521240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 1 Sn Sn1 1 0.33333351 0.66666701 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 " SiGeRu2,agm001113390,0.1697583992310037,293.1110089989103,235.96021643682528,2.3760204999789346e-07,"# generated using pymatgen data_SiGeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95247491 _cell_length_b 2.95247491 _cell_length_c 5.92911583 _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 51.68474366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.00000000 0.00000000 0.75866447 1 Ru Ru3 1 0.00000000 0.00000000 0.24133548 1 " Ir4Nb2V4,subst1919075,0.6443354640856697,232.00876629581123,190.1919464387857,5.52043121300188,"# generated using pymatgen data_Nb(VIr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29785780 _cell_length_b 7.29785780 _cell_length_c 2.75959744 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb(VIr)2 _chemical_formula_sum 'Nb2 V4 Ir4' _cell_volume 146.97265083 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.00000000 1 Ir Ir2 1 0.36615429 0.86615429 0.00000000 1 Ir Ir3 1 0.86615429 0.63384571 0.00000000 1 Ir Ir4 1 0.63384571 0.13384571 0.00000000 1 Ir Ir5 1 0.13384571 0.36615429 0.00000000 1 V V6 1 0.16355634 0.66355634 0.50000000 1 V V7 1 0.66355634 0.83644366 0.50000000 1 V V8 1 0.83644366 0.33644366 0.50000000 1 V V9 1 0.33644366 0.16355634 0.50000000 1 " TiAsRh5,agm002358377,0.3399831457597051,248.6890402112819,224.42431706737813,0.3251676327842795,"# generated using pymatgen data_TiAsRh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88722465 _cell_length_b 3.88722465 _cell_length_c 6.67710132 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAsRh5 _chemical_formula_sum 'Ti1 As1 Rh5' _cell_volume 100.89444265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 As As1 1 0.00000000 0.00000000 0.50000000 1 Rh Rh2 1 0.00000000 0.50000000 0.27729993 1 Rh Rh3 1 0.00000000 0.50000000 0.72270007 1 Rh Rh4 1 0.50000000 0.00000000 0.27729993 1 Rh Rh5 1 0.50000000 0.00000000 0.72270007 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 " VNiNb,agm002029963,0.8193461161428627,240.84835429733016,213.4027388948357,10.970963302456592,"# generated using pymatgen data_NbVNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87576853 _cell_length_b 4.87576853 _cell_length_c 4.87576853 _cell_angle_alpha 60.71248323 _cell_angle_beta 89.52500199 _cell_angle_gamma 58.72825055 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVNi _chemical_formula_sum 'Nb2 V2 Ni2' _cell_volume 81.58194847 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.87693148 -0.75000010 0.62693157 1 Nb Nb1 1 0.12306825 0.75000029 -0.62693204 1 V V2 1 0.49999986 0.00000010 -0.00000024 1 V V3 1 -0.00000014 0.50000010 -0.00000024 1 Ni Ni4 1 0.49999972 0.00000000 0.49999972 1 Ni Ni5 1 0.50000000 -0.50000000 -0.00000000 1 " NbRu3,agm003187314,0.7641240578844557,228.25290762829223,215.03611808431785,9.496660081554063,"# generated using pymatgen data_NbRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85321284 _cell_length_b 3.85321284 _cell_length_c 3.85321284 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRu3 _chemical_formula_sum 'Nb1 Ru3' _cell_volume 57.20961116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.50000000 1 " Si2Co2Y,agm002945723,0.1994687258573332,380.3124251540767,318.8927128856976,0.00016103584576,"# generated using pymatgen data_Y(CoSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54396696 _cell_length_b 5.54396696 _cell_length_c 5.54396696 _cell_angle_alpha 58.49849147 _cell_angle_beta 40.42455226 _cell_angle_gamma 40.42455226 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(CoSi)2 _chemical_formula_sum 'Y1 Co2 Si2' _cell_volume 70.98765237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74999992 0.24999992 1 Co Co2 1 0.50000000 0.24999992 -0.25000008 1 Si Si3 1 0.00000000 0.62863886 0.62863886 1 Si Si4 1 0.00000000 0.37136090 0.37136090 1 " TaW,agm003184794,0.340362654650066,209.79669451124616,183.1036976861605,0.2676580937482812,"# generated using pymatgen data_TaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53062236 _cell_length_b 4.53062236 _cell_length_c 4.53062236 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaW _chemical_formula_sum 'Ta2 W2' _cell_volume 65.75951381 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.00000000 1 W W2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 -0.75000000 2.25000000 -0.75000000 1 " LiZnAg2,agm002694512,0.2957999197852106,218.1840406824135,141.241116287692,0.0598975143723643,"# generated using pymatgen data_LiZnAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38041635 _cell_length_b 4.38041635 _cell_length_c 4.38041635 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnAg2 _chemical_formula_sum 'Li1 Zn1 Ag2' _cell_volume 59.43348218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " Al2RhOs,agm002133596,0.1562609482255005,312.89296113343374,251.0675298159198,1.284446202761728e-09,"# generated using pymatgen data_Al2OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21642537 _cell_length_b 4.21642537 _cell_length_c 4.21642537 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2OsRh _chemical_formula_sum 'Al2 Os1 Rh1' _cell_volume 53.00517308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " H2Ru2Re,agm002924127,0.5053366438431249,442.9379446500026,244.1507961707331,3.1748824248936494,"# generated using pymatgen data_Re(HRu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30472944 _cell_length_b 6.30472944 _cell_length_c 6.30472944 _cell_angle_alpha 36.65325368 _cell_angle_beta 25.69280348 _cell_angle_gamma 25.69280348 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re(HRu)2 _chemical_formula_sum 'Re1 H2 Ru2' _cell_volume 47.04153221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.50000000 0.75000005 0.25000005 1 H H2 1 0.50000000 0.25000005 0.75000005 1 Ru Ru3 1 0.00000000 0.64868407 0.64868407 1 Ru Ru4 1 0.00000000 0.35131600 0.35131600 1 " CrTiV4,subst1309843,0.8340774934282112,245.99179314782532,205.86574019659025,11.001628984403128,"# generated using pymatgen data_TiV4Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85848916 _cell_length_b 4.85848916 _cell_length_c 4.85848916 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV4Cr _chemical_formula_sum 'Ti1 V4 Cr1' _cell_volume 81.09399867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.25000000 0.25000000 0.25000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.62521597 0.62521497 0.12435410 1 V V3 1 0.62521597 0.12435410 0.62521497 1 V V4 1 0.62521597 0.62521497 0.62521497 1 V V5 1 0.12435510 0.62521497 0.62521497 1 " Nb2ReOs,agm002166669,0.7394519431778976,213.01171612857468,189.4700942566282,7.7870303160083,"# generated using pymatgen data_Nb2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47260239 _cell_length_b 4.47260239 _cell_length_c 4.47260239 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ReOs _chemical_formula_sum 'Nb2 Re1 Os1' _cell_volume 63.26534428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.00000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " LiNiZnIn,agm002283794,0.2432942251168812,237.16070530870192,177.00858730126907,0.0061966785992563,"# generated using pymatgen data_LiZnInNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28343514 _cell_length_b 4.28343514 _cell_length_c 4.28343514 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnInNi _chemical_formula_sum 'Li1 Zn1 In1 Ni1' _cell_volume 55.57271137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn1 1 -0.50000000 1.50000000 -0.50000000 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 -0.25000000 0.75000000 -0.25000000 1 " MoRu2Os,agm003183234,0.6717651761259211,233.66871444399004,223.01381921775496,7.20975132002271,"# generated using pymatgen data_MoOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69959946 _cell_length_b 4.69959946 _cell_length_c 4.69959946 _cell_angle_alpha 70.03403693 _cell_angle_beta 47.87649687 _cell_angle_gamma 47.87649687 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOsRu2 _chemical_formula_sum 'Mo1 Os1 Ru2' _cell_volume 55.98061166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75000030 0.25000030 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.50000000 0.25000030 0.75000030 1 Ru Ru3 1 0.00000000 0.50000020 0.50000020 1 " NbRu2Rh,agm001217050,0.5473872632458409,241.04278039212716,228.9821194247504,3.980745947217056,"# generated using pymatgen data_NbRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84305052 _cell_length_b 3.84305052 _cell_length_c 3.86264623 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRu2Rh _chemical_formula_sum 'Nb1 Ru2 Rh1' _cell_volume 57.04756629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru1 1 0.00000000 0.50000000 0.00000000 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Rh Rh3 1 0.50000000 0.50000000 0.50000000 1 " ZrLu3,agm001829471,0.6525658052065022,129.9722016865188,114.48482820209932,3.434600268179236,"# generated using pymatgen data_Lu3Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35747381 _cell_length_b 5.24896040 _cell_length_c 5.87878555 _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 103.60329023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000013 0.32402135 1 Lu Lu1 1 0.50000000 0.00000000 0.50386383 1 Lu Lu2 1 0.50000000 0.50000013 0.83956949 1 Zr Zr3 1 0.00000000 0.00000000 0.99909181 1 " Al2RuOs,agm003191216,0.3558461604492702,249.30250719558865,201.3836513526768,0.4084716806352964,"# generated using pymatgen data_Al2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22361201 _cell_length_b 4.22361201 _cell_length_c 2.98026089 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2OsRu _chemical_formula_sum 'Al2 Os1 Ru1' _cell_volume 53.16457125 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru3 1 0.00000000 0.00000000 0.49999986 1 " TcTa2Os,agm002190088,0.6264984706457315,212.53845740520816,195.99100829284757,5.2357078096649365,"# generated using pymatgen data_Ta2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45667858 _cell_length_b 4.45667858 _cell_length_c 4.45667858 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcOs _chemical_formula_sum 'Ta2 Tc1 Os1' _cell_volume 62.59201634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " Ti2W,agm002190697,0.9455011213527028,225.4008574876851,189.58033679277708,12.800320268601114,"# generated using pymatgen data_Ti2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44098637 _cell_length_b 4.44098482 _cell_length_c 2.79236788 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2W _chemical_formula_sum 'Ti2 W1' _cell_volume 47.69380188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.29458770 1 Ti Ti1 1 0.33333351 0.66666701 0.70541230 1 W W2 1 0.00000000 0.00000000 0.00000000 1 " LiMg2Sc,agm003182162,0.3417167076363699,243.34102935528875,204.0938896648747,0.3076182747500052,"# generated using pymatgen data_LiMg2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29143249 _cell_length_b 3.29143249 _cell_length_c 7.89457983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg2Sc _chemical_formula_sum 'Li1 Mg2 Sc1' _cell_volume 85.52615051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.22849886 1 Mg Mg2 1 0.00000000 0.00000000 0.77150126 1 Sc Sc3 1 0.50000000 0.50000000 0.50000004 1 " HPdTc2V,subst122126,0.6994757063773492,316.6212513006548,213.20511904920585,7.716302115176643,"# generated using pymatgen data_VTc2HPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84129423 _cell_length_b 3.84129423 _cell_length_c 3.86984530 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2HPd _chemical_formula_sum 'V1 Tc2 H1 Pd1' _cell_volume 57.10166237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.50000000 0.00000000 1 Tc Tc2 1 0.50000000 0.00000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000000 1 V V4 1 0.00000000 0.00000000 0.50000000 1 " AlTi2Ga,agm001115747,0.3623536793679309,290.6726769291795,249.59739460869525,0.5737552394950385,"# generated using pymatgen data_Ti2AlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78468340 _cell_length_b 2.78468340 _cell_length_c 7.97073018 _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 61.80872155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.75591607 1 Ti Ti1 1 0.00000000 0.00000000 0.24408382 1 Al Al2 1 0.50000000 0.50000000 0.49999997 1 Ga Ga3 1 0.50000000 0.50000000 0.00000000 1 " NY2,agm001850283,0.3608357378074125,324.5469968264487,252.67952495580064,0.5648134489906196,"# generated using pymatgen data_Y2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17628061 _cell_length_b 6.17628115 _cell_length_c 6.17628061 _cell_angle_alpha 32.63522590 _cell_angle_beta 32.63525110 _cell_angle_gamma 32.63522590 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2N _chemical_formula_sum 'Y2 N1' _cell_volume 60.94197280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.24213117 0.24213042 0.24213117 1 Y Y1 1 0.75786965 0.75786731 0.75786965 1 N N2 1 0.50000041 0.49999887 0.50000041 1 " ScLa2Lu,agm001145710,0.6254648677919877,125.15333703519622,108.20769245698357,2.882527117573072,"# generated using pymatgen data_La2LuSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64571081 _cell_length_b 3.64571081 _cell_length_c 8.95988847 _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 119.08773537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75697853 1 La La1 1 0.00000000 0.00000000 0.24302167 1 Lu Lu2 1 0.50000000 0.50000000 0.50000008 1 Sc Sc3 1 0.50000000 0.50000000 0.00000000 1 " ScZr,agm003273189,0.9155207762297416,182.15667994411112,165.0960296922194,10.483875134162115,"# generated using pymatgen data_ZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55927843 _cell_length_b 5.55927856 _cell_length_c 5.55927843 _cell_angle_alpha 32.89541922 _cell_angle_beta 32.89541264 _cell_angle_gamma 32.89541922 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc _chemical_formula_sum 'Zr1 Sc1' _cell_volume 45.09215933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000021 0.50000021 0.50000021 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 " Nb2NiS4,subst1895362,1.0421152189673577,223.69965476818945,161.4119561498838,12.89385333985754,"# generated using pymatgen data_Nb2NiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31276838 _cell_length_b 5.97948039 _cell_length_c 6.47116974 _cell_angle_alpha 115.39451024 _cell_angle_beta 104.82419281 _cell_angle_gamma 90.00569384 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2NiS4 _chemical_formula_sum 'Nb2 Ni1 S4' _cell_volume 111.05631901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.74264628 0.69835252 0.48519454 1 Nb Nb2 1 0.25735372 0.30164748 0.51480546 1 S S3 1 0.09966258 0.43849265 0.19929905 1 S S4 1 0.37115336 0.03048424 0.74231423 1 S S5 1 0.90033742 0.56150735 0.80070095 1 S S6 1 0.62884664 0.96951576 0.25768577 1 " Zn2NbIn,agm001231945,0.1352176953691346,235.1673579362622,213.10166001796696,1.389756620907257e-17,"# generated using pymatgen data_NbZn2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05117433 _cell_length_b 4.05117433 _cell_length_c 3.97985340 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn2In _chemical_formula_sum 'Nb1 Zn2 In1' _cell_volume 65.31740754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 1 Zn Zn2 1 0.00000000 0.50000000 0.00000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 " LiCuGaRh,agm001341158,0.2355449397882425,257.8766863619872,187.727163520772,0.0038304296682213,"# generated using pymatgen data_LiGaCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10662758 _cell_length_b 4.10662758 _cell_length_c 4.10662758 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaCuRh _chemical_formula_sum 'Li1 Ga1 Cu1 Rh1' _cell_volume 48.97122429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " Li2SiRu,agm002283426,0.4095676666238703,319.0561013866728,221.8766202478924,1.082039806721428,"# generated using pymatgen data_Li2SiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06901902 _cell_length_b 4.06901902 _cell_length_c 4.06901902 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiRu _chemical_formula_sum 'Li2 Si1 Ru1' _cell_volume 47.63807031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru3 1 -0.75000000 2.25000000 -0.75000000 1 " Ta3Os,agm002189747,0.3728744731707581,204.68113863720023,188.38845211516872,0.5233592340767246,"# generated using pymatgen data_Ta3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10880536 _cell_length_b 5.10880536 _cell_length_c 5.10880536 _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 'Ta6 Os2' _cell_volume 133.33926916 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.50000000 1 Ta Ta1 1 0.75000000 0.00000000 0.50000000 1 Ta Ta2 1 0.00000000 0.50000000 0.25000000 1 Ta Ta3 1 0.00000000 0.50000000 0.75000000 1 Ta Ta4 1 0.50000000 0.75000000 0.00000000 1 Ta Ta5 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 " TaW,agm001191641,0.3178577540247135,215.09492968075597,190.3986326067721,0.1589046110704354,"# generated using pymatgen data_TaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20624713 _cell_length_b 3.20624713 _cell_length_c 3.20624713 _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 'Ta1 W1' _cell_volume 32.96028685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 0.50000000 1 " LiScZrRu,agm001311524,0.4171723305240081,244.18278744490848,184.8774890774775,0.9955698542514292,"# generated using pymatgen data_LiZrScRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58480319 _cell_length_b 4.58480319 _cell_length_c 4.58480319 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrScRu _chemical_formula_sum 'Li1 Zr1 Sc1 Ru1' _cell_volume 68.14705556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 -0.75000000 2.25000000 -0.75000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " BeBCr,agm002035669,0.2891979769343274,570.8857384400048,481.918800790181,0.1614436814232266,"# generated using pymatgen data_BeCrB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92646903 _cell_length_b 2.92646903 _cell_length_c 5.48558425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrB _chemical_formula_sum 'Be2 Cr2 B2' _cell_volume 46.97975565 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Cr Cr2 1 0.00000000 0.50000000 0.34599423 1 Cr Cr3 1 0.50000000 0.00000000 0.65400582 1 B B4 1 0.00000000 0.50000000 0.74795468 1 B B5 1 0.50000000 0.00000000 0.25204543 1 " NAlTi2,agm003263129,0.2534223823509985,489.5754241456175,414.3554140095232,0.0269469751083458,"# generated using pymatgen data_Ti2AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96231390 _cell_length_b 2.96231287 _cell_length_c 13.54504702 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlN _chemical_formula_sum 'Ti4 Al2 N2' _cell_volume 102.93737759 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.41483560 1 Ti Ti1 1 0.66666672 0.33333345 0.58516434 1 Ti Ti2 1 0.66666672 0.33333345 0.91483555 1 Ti Ti3 1 0.33333351 0.66666701 0.08516438 1 Al Al4 1 0.33333351 0.66666701 0.74999995 1 Al Al5 1 0.66666672 0.33333345 0.24999999 1 N N6 1 0.00000000 0.00000000 0.49999996 1 N N7 1 0.00000000 0.00000000 0.00000000 1 " SiScTi,agm002242498,0.341114001859847,317.19252865991774,277.95633958207173,0.4132053792605711,"# generated using pymatgen data_ScTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83817203 _cell_length_b 3.83817203 _cell_length_c 7.17033098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiSi _chemical_formula_sum 'Sc2 Ti2 Si2' _cell_volume 105.63019386 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.34575297 1 Sc Sc1 1 0.50000000 0.00000000 0.65424725 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 0.25762088 1 Si Si5 1 0.00000000 0.50000000 0.74237928 1 " TiMo2W,agm001116148,0.3183201288365925,291.6570112579085,262.99904184828137,0.2222702803827399,"# generated using pymatgen data_TiMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12946035 _cell_length_b 3.12946035 _cell_length_c 6.28158424 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMo2W _chemical_formula_sum 'Ti1 Mo2 W1' _cell_volume 61.51883384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 0.75243135 1 Mo Mo2 1 0.00000000 0.00000000 0.24756850 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " TiNbTa2,agm001116200,1.5690843327335904,167.65923273144594,131.63906355646017,17.824833180323278,"# generated using pymatgen data_Ta2TiNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26597007 _cell_length_b 3.26597007 _cell_length_c 6.48496570 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiNb _chemical_formula_sum 'Ta2 Ti1 Nb1' _cell_volume 69.17227911 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75379794 1 Ta Ta1 1 0.00000000 0.00000000 0.24620231 1 Ti Ti2 1 0.50000000 0.50000000 0.50000010 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 " V2RhPt,agm001810117,0.4908686842386207,268.52202676092304,239.7130048680893,2.761481143498969,"# generated using pymatgen data_V2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68267762 _cell_length_b 2.68267762 _cell_length_c 7.49692770 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2PtRh _chemical_formula_sum 'V2 Pt1 Rh1' _cell_volume 53.95358337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75777674 1 V V1 1 0.00000000 0.00000000 0.24222336 1 Pt Pt2 1 0.50000000 0.50000000 0.50000007 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " HfScZr6,subst2206649,1.1519951567175433,161.08476803355487,141.08186757640644,12.927024502116792,"# generated using pymatgen data_HfZr6Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44601464 _cell_length_b 6.32828755 _cell_length_c 6.32828755 _cell_angle_alpha 90.09557046 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr6Sc _chemical_formula_sum 'Hf1 Zr6 Sc1' _cell_volume 178.05029326 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.12376045 0.87623955 1 Zr Zr1 1 0.00000000 0.12514950 0.37528092 1 Zr Zr2 1 0.00000000 0.62471908 0.87485050 1 Zr Zr3 1 0.00000000 0.62575684 0.37424316 1 Zr Zr4 1 0.50000000 0.37263064 0.12288589 1 Zr Zr5 1 0.50000000 0.87711411 0.62736936 1 Zr Zr6 1 0.50000000 0.87650762 0.12349238 1 Sc Sc7 1 0.50000000 0.37405076 0.62594924 1 " NSc2Sn,agm003636346,0.198446647672583,394.8778419505293,293.8355224679469,0.0001281171085545,"# generated using pymatgen data_Sc2SnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44140352 _cell_length_b 7.44140510 _cell_length_c 7.44140352 _cell_angle_alpha 25.32553519 _cell_angle_beta 25.32550342 _cell_angle_gamma 25.32553519 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnN _chemical_formula_sum 'Sc2 Sn1 N1' _cell_volume 66.35989800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.27928154 0.27928044 0.27928154 1 Sc Sc1 1 0.72071943 0.72071659 0.72071943 1 Sn Sn2 1 0.50000049 0.49999851 0.50000049 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " Sc2RhPd,agm001144882,0.2352223215080388,230.83319629736368,185.542629965448,0.0036955627607416,"# generated using pymatgen data_Sc2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20134748 _cell_length_b 3.20134748 _cell_length_c 6.55096857 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2PdRh _chemical_formula_sum 'Sc2 Pd1 Rh1' _cell_volume 67.13842489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75818358 1 Sc Sc1 1 0.00000000 0.00000000 0.24181661 1 Pd Pd2 1 0.50000000 0.50000000 0.50000010 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " Ru2SbHf,agm001221741,0.4355664979650356,171.19946883646335,138.89294112170114,0.9333827005111898,"# generated using pymatgen data_HfSbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35044044 _cell_length_b 4.35044044 _cell_length_c 3.46532158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSbRu2 _chemical_formula_sum 'Hf1 Sb1 Ru2' _cell_volume 65.58582697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000025 1 Sb Sb1 1 0.00000000 0.00000000 0.50000025 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " S2ScZr,agm005113924,0.6024540106174516,293.7556352667528,238.8767931083189,5.700424789224218,"# generated using pymatgen data_ZrScS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75064705 _cell_length_b 6.75064692 _cell_length_c 6.75064705 _cell_angle_alpha 30.15388875 _cell_angle_beta 30.15389503 _cell_angle_gamma 30.15388875 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScS2 _chemical_formula_sum 'Zr1 Sc1 S2' _cell_volume 68.77500654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.49739114 0.49739114 0.49739114 1 Sc Sc1 1 0.66892644 0.66892644 0.66892644 1 S S2 1 0.08210738 0.08210738 0.08210738 1 S S3 1 0.25157543 0.25157543 0.25157543 1 " BeCrRu2,agm002644175,0.5819355843286557,274.24240376454924,232.60094871317705,4.976146511968035,"# generated using pymatgen data_BeCrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03323311 _cell_length_b 4.03323311 _cell_length_c 4.03323311 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrRu2 _chemical_formula_sum 'Be1 Cr1 Ru2' _cell_volume 46.39220046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 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 " CrCo,agm001417379,0.4050020220755644,329.925702677734,312.46330126803804,1.4275353561969812,"# generated using pymatgen data_CrCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44558294 _cell_length_b 2.44558294 _cell_length_c 3.49249543 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCo _chemical_formula_sum 'Cr1 Co1' _cell_volume 20.88818184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.50000000 0.50000000 0.50000000 1 " Ti5MoIn2,agm003479248,0.9792892789181228,196.3882057042461,142.1706465071751,10.26171438495398,"# generated using pymatgen data_Ti5In2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17025462 _cell_length_b 7.17025462 _cell_length_c 7.17025462 _cell_angle_alpha 54.59677152 _cell_angle_beta 37.84591908 _cell_angle_gamma 37.84591908 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5In2Mo _chemical_formula_sum 'Ti5 In2 Mo1' _cell_volume 137.80637652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.49999989 0.49999989 1 Ti Ti1 1 0.50000000 0.38894298 -0.11105702 1 Ti Ti2 1 -0.50000000 0.88894298 0.38894298 1 Ti Ti3 1 -0.50000000 0.61105691 0.11105691 1 Ti Ti4 1 0.50000000 0.11105691 -0.38894309 1 In In5 1 0.00000000 0.74990953 0.74990953 1 In In6 1 0.00000000 0.25009025 0.25009025 1 Mo Mo7 1 0.00000000 0.00000000 0.00000000 1 " ScRu2Sn,agm001224056,0.1994058395770054,243.05066471178765,216.8720639963393,0.0001085212411626,"# generated using pymatgen data_ScSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42998795 _cell_length_b 4.42998795 _cell_length_c 3.24380552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSnRu2 _chemical_formula_sum 'Sc1 Sn1 Ru2' _cell_volume 63.65901254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000027 1 Sn Sn1 1 0.00000000 0.00000000 0.50000027 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " S2ZrIn,agm003139680,0.7356934559011886,186.31117897646095,99.0720182211482,4.060849949862686,"# generated using pymatgen data_ZrInS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54805698 _cell_length_b 3.54805574 _cell_length_c 7.94375187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInS2 _chemical_formula_sum 'Zr1 In1 S2' _cell_volume 86.60386433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 In In1 1 0.00000000 0.00000000 0.00000000 1 S S2 1 0.33333351 0.66666701 0.30504698 1 S S3 1 0.66666672 0.33333345 0.69495284 1 " TiSnHf2,agm001229156,0.871860668947062,154.08231096822786,108.66453942902136,6.370838904887304,"# generated using pymatgen data_Hf2TiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26584088 _cell_length_b 4.26584088 _cell_length_c 4.35634496 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TiSn _chemical_formula_sum 'Hf2 Ti1 Sn1' _cell_volume 79.27414506 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000010 1 Sn Sn3 1 0.50000000 0.50000000 0.50000010 1 " VFeGeTc,agm001290291,0.2498384663336769,281.29394631898924,259.4125180071545,0.013679119168291,"# generated using pymatgen data_VFeTcGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12693048 _cell_length_b 4.12693048 _cell_length_c 4.12693048 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeTcGe _chemical_formula_sum 'V1 Fe1 Tc1 Ge1' _cell_volume 49.70115253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 Ge Ge3 1 -0.75000000 2.25000000 -0.75000000 1 " AlZr2Re,agm003626927,0.2064516731041625,240.60368849354683,202.61294408608788,0.0002578729824316,"# generated using pymatgen data_Zr2AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34376336 _cell_length_b 3.34376336 _cell_length_c 6.48793079 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlRe _chemical_formula_sum 'Zr2 Al1 Re1' _cell_volume 72.53995415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.76128883 1 Zr Zr1 1 0.00000000 0.00000000 0.23871112 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.50000000 0.50000000 0.00000000 1 " SSc,agm002183433,0.2991346860974819,331.28172740738086,298.954895222269,0.1416789070034842,"# generated using pymatgen data_ScS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54118614 _cell_length_b 3.54118491 _cell_length_c 6.38475862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScS _chemical_formula_sum 'Sc2 S2' _cell_volume 69.33817784 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 S S2 1 0.66666672 0.33333345 0.75000006 1 S S3 1 0.33333351 0.66666701 0.25000000 1 " HNbOs2Tc,subst1916682,0.9963153766111796,248.83088411436813,183.25638190536125,13.604206617171908,"# generated using pymatgen data_NbTcHOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90885494 _cell_length_b 3.90885494 _cell_length_c 4.00168634 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTcHOs2 _chemical_formula_sum 'Nb1 Tc1 H1 Os2' _cell_volume 61.14235353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.50000000 0.00000000 1 Os Os3 1 0.50000000 0.00000000 0.00000000 1 Tc Tc4 1 0.50000000 0.50000000 0.50000000 1 " ZnRh2Sn,agm002193794,0.3249577574767497,166.31355832026497,123.10163780611668,0.1242756580573472,"# generated using pymatgen data_ZnSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37499104 _cell_length_b 4.37499104 _cell_length_c 4.37499104 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSnRh2 _chemical_formula_sum 'Zn1 Sn1 Rh2' _cell_volume 59.21292397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.25000000 0.25000000 0.25000000 1 Rh Rh3 1 0.75000000 0.75000000 0.75000000 1 " HNi,agm002081253,0.2601946040620365,735.3835832200119,238.941834393728,0.0224857774307082,"# generated using pymatgen data_NiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67161843 _cell_length_b 2.67161843 _cell_length_c 2.67161843 _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 13.48367551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 -0.50000000 1.50000000 -0.50000000 1 " TcRu3,agm003262911,0.5232940385663274,281.16014651347564,270.23884934657264,3.992486676200272,"# generated using pymatgen data_TcRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39648197 _cell_length_b 5.39648008 _cell_length_c 4.27950734 _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 'Tc2 Ru6' _cell_volume 107.93086665 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000013 1 Tc Tc1 1 0.66666672 0.33333345 0.75000025 1 Ru Ru2 1 0.83268516 0.16731492 0.25000013 1 Ru Ru3 1 0.16731507 0.83268555 0.75000025 1 Ru Ru4 1 0.83268532 0.66537063 0.25000013 1 Ru Ru5 1 0.16731492 0.33462983 0.75000025 1 Ru Ru6 1 0.33462976 0.16731492 0.25000013 1 Ru Ru7 1 0.66537047 0.83268555 0.75000025 1 " OY3Tl,agm002363747,0.3518240171049692,279.0786348801218,205.3390533163424,0.384306599013077,"# generated using pymatgen data_Y3TlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72023741 _cell_length_b 4.72023741 _cell_length_c 4.72023741 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3TlO _chemical_formula_sum 'Y3 Tl1 O1' _cell_volume 105.16991646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.00000000 0.50000000 1 Y Y2 1 0.00000000 0.50000000 0.50000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " Al2Y,agm003200896,0.2953495049511587,281.0628331888398,247.59178490749568,0.1032574965269018,"# generated using pymatgen data_YAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51962307 _cell_length_b 5.51962307 _cell_length_c 5.51962307 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl2 _chemical_formula_sum 'Y2 Al4' _cell_volume 118.90860016 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.62500000 1.37500000 -0.12500000 1 Al Al3 1 -0.12500000 1.37500000 -0.62500000 1 Al Al4 1 -0.62500000 1.37500000 -0.62500000 1 Al Al5 1 -0.62500000 1.87500000 -0.62500000 1 " HCoRu2Ta,agm001619524,0.3058581866864319,423.518840548638,292.62181569702494,0.1722346114944052,"# generated using pymatgen data_TaCoHRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86907810 _cell_length_b 3.86907810 _cell_length_c 3.71237657 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCoHRu2 _chemical_formula_sum 'Ta1 Co1 H1 Ru2' _cell_volume 55.57340611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Co Co1 1 0.00000000 0.00000000 0.49999990 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 " Ti3Mo2Rh,agm003435933,0.6049446049790458,255.30767348508027,220.83005423816329,5.328747346067159,"# generated using pymatgen data_Ti3Mo2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09468705 _cell_length_b 3.09468705 _cell_length_c 9.38639937 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mo2Rh _chemical_formula_sum 'Ti3 Mo2 Rh1' _cell_volume 89.89437232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.66662331 1 Ti Ti2 1 0.00000000 0.00000000 0.33337679 1 Mo Mo3 1 0.50000000 0.50000000 0.83238284 1 Mo Mo4 1 0.50000000 0.50000000 0.16761725 1 Rh Rh5 1 0.50000000 0.50000000 0.50000007 1 " AlVCr,agm001274417,0.34197364095249,335.2752477740654,305.2437257999484,0.4623828624027432,"# generated using pymatgen data_AlVCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15534286 _cell_length_b 4.15534141 _cell_length_c 2.56014829 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVCr _chemical_formula_sum 'Al1 V1 Cr1' _cell_volume 38.28329219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67643018 1 V V1 1 0.66666672 0.33333345 0.27831085 1 Cr Cr2 1 0.00000000 0.00000000 0.04525848 1 " LiSiRh2,agm002342860,0.1302108485135352,350.88258816649926,275.8739587205592,2.011924758670281e-21,"# generated using pymatgen data_LiSiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04979827 _cell_length_b 4.04979827 _cell_length_c 4.04979827 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiRh2 _chemical_formula_sum 'Li1 Si1 Rh2' _cell_volume 46.96617293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Rh Rh2 1 -0.75000000 2.25000000 -0.75000000 1 Rh Rh3 1 -0.25000000 0.75000000 -0.25000000 1 " LiAlMn,agm001048785,0.294674017192048,371.1440226102967,304.6892130246312,0.1241843639522849,"# generated using pymatgen data_LiMnAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76275007 _cell_length_b 2.76275007 _cell_length_c 10.62280716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnAl _chemical_formula_sum 'Li2 Mn2 Al2' _cell_volume 81.08163419 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.10288080 1 Li Li1 1 0.00000000 0.50000000 0.89711928 1 Mn Mn2 1 0.00000000 0.50000000 0.55818026 1 Mn Mn3 1 0.50000000 0.00000000 0.44181982 1 Al Al4 1 0.00000000 0.50000000 0.28784758 1 Al Al5 1 0.50000000 0.00000000 0.71215250 1 " HfTaRe2,agm002685914,0.2565065176957855,215.6857143087028,203.6440722995304,0.0157216832939181,"# generated using pymatgen data_HfTaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52950729 _cell_length_b 4.52950729 _cell_length_c 4.52950729 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaRe2 _chemical_formula_sum 'Hf1 Ta1 Re2' _cell_volume 65.71097183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.50000000 0.50000000 0.50000000 1 Re Re2 1 0.75000000 0.75000000 0.75000000 1 Re Re3 1 0.25000000 0.25000000 0.25000000 1 " ScYLa,agm003159769,0.6644346574340181,140.26202251335772,121.22072627803188,3.8204606583753913,"# generated using pymatgen data_LaYSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48335872 _cell_length_b 3.48335750 _cell_length_c 8.37854362 _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 88.04310801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.01015239 1 Y Y1 1 0.66666672 0.33333345 0.65380530 1 Sc Sc2 1 0.33333351 0.66666701 0.33604215 1 " Ti2CoOs,agm002190509,0.3772728232941075,254.38024427852167,229.15385083476855,0.6864463286977623,"# generated using pymatgen data_Ti2CoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25185544 _cell_length_b 4.25185544 _cell_length_c 4.25185544 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CoOs _chemical_formula_sum 'Ti2 Co1 Os1' _cell_volume 54.35261857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Co Co2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Al4YZr,agm003204352,0.1575829248104662,282.7510729278968,246.86340171098155,2.397047286401938e-09,"# generated using pymatgen data_YZrAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39585584 _cell_length_b 5.39585584 _cell_length_c 5.39585584 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrAl4 _chemical_formula_sum 'Y1 Zr1 Al4' _cell_volume 111.08771069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 -0.37478340 1.12435020 -0.37478340 1 Al Al3 1 -0.37478340 1.62521660 -0.37478340 1 Al Al4 1 -0.37478340 1.62521660 -0.87564980 1 Al Al5 1 -0.87564980 1.62521660 -0.37478340 1 " PSeZr2,agm005111538,0.5151833243320307,268.6812368989929,221.56844330909007,3.09590840530412,"# generated using pymatgen data_Zr2PSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86482629 _cell_length_b 6.86482586 _cell_length_c 6.86482629 _cell_angle_alpha 30.91801554 _cell_angle_beta 30.91803569 _cell_angle_gamma 30.91801554 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2PSe _chemical_formula_sum 'Zr2 P1 Se1' _cell_volume 75.75685800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.07312733 0.07312733 0.07312733 1 Zr Zr1 1 0.26131518 0.26131518 0.26131518 1 P P2 1 0.66685385 0.66685385 0.66685385 1 Se Se3 1 0.49870381 0.49870381 0.49870381 1 " MgAlScY,agm001320039,0.1899124031945608,241.6088953034579,197.7100426925457,2.192148937977851e-05,"# generated using pymatgen data_YMgScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00677026 _cell_length_b 5.00677026 _cell_length_c 5.00677026 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgScAl _chemical_formula_sum 'Y1 Mg1 Sc1 Al1' _cell_volume 88.74788135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 -0.75000000 2.25000000 -0.75000000 1 Al Al3 1 -0.50000000 1.50000000 -0.50000000 1 " AlHf3Ti2,subst2198903,1.198124770779411,176.2302288931735,151.53286831212034,14.680213801872693,"# generated using pymatgen data_Hf3Ti2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03122146 _cell_length_b 3.03122146 _cell_length_c 12.42127062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Ti2Al _chemical_formula_sum 'Hf3 Ti2 Al1' _cell_volume 114.13040459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66432025 1 Hf Hf2 1 0.00000000 0.00000000 0.33567975 1 Ti Ti3 1 0.50000000 0.50000000 0.83151905 1 Ti Ti4 1 0.50000000 0.50000000 0.16848095 1 Al Al5 1 0.50000000 0.50000000 0.50000000 1 " VMo2,agm001851671,0.2551641562693401,320.73060291568623,298.9221287170374,0.0214324894651344,"# generated using pymatgen data_VMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09156504 _cell_length_b 5.09156504 _cell_length_c 5.09156504 _cell_angle_alpha 50.46328010 _cell_angle_beta 35.08638754 _cell_angle_gamma 35.08638754 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo2 _chemical_formula_sum 'V1 Mo2' _cell_volume 43.39345032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.66514951 0.66514951 1 Mo Mo2 1 0.00000000 0.33485026 0.33485026 1 " Be3Au,agm002138483,0.5584658926795661,455.6245779359539,286.0584214841065,5.362616074130068,"# generated using pymatgen data_Be3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93833039 _cell_length_b 4.93832867 _cell_length_c 3.91675280 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Au _chemical_formula_sum 'Be6 Au2' _cell_volume 82.72120967 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84371270 0.15628741 0.25000019 1 Be Be1 1 0.84371283 0.68742565 0.25000019 1 Be Be2 1 0.31257470 0.15628741 0.25000019 1 Be Be3 1 0.15628753 0.84371306 0.75000044 1 Be Be4 1 0.15628741 0.31257481 0.75000044 1 Be Be5 1 0.68742553 0.84371306 0.75000044 1 Au Au6 1 0.66666672 0.33333345 0.75000044 1 Au Au7 1 0.33333351 0.66666701 0.25000019 1 " Zr3Ru,agm003190869,0.5695286996359444,206.23980952236823,189.75827851423284,3.777307130291212,"# generated using pymatgen data_Zr3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25338359 _cell_length_b 3.25338359 _cell_length_c 7.34076556 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ru _chemical_formula_sum 'Zr3 Ru1' _cell_volume 77.69836841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.50000004 1 Zr Zr1 1 0.50000000 0.50000000 0.21775373 1 Zr Zr2 1 0.50000000 0.50000000 0.78224636 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " MgGaPd2,agm002343234,0.4047268892038351,162.13441588286227,120.10210037965152,0.5480491956254517,"# generated using pymatgen data_MgGaPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36232040 _cell_length_b 4.36232040 _cell_length_c 4.36232040 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaPd2 _chemical_formula_sum 'Mg1 Ga1 Pd2' _cell_volume 58.69994337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga1 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 " BeGaRh2,agm001136741,0.1436493475199093,329.7319027316913,244.9960206233808,2.778328929393189e-13,"# generated using pymatgen data_BeGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87455463 _cell_length_b 2.87455463 _cell_length_c 5.77950767 _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 47.75644347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999990 1 Rh Rh2 1 0.00000000 0.00000000 0.76567569 1 Rh Rh3 1 0.00000000 0.00000000 0.23432416 1 " Mg2RhPd,agm001148131,0.1214038857406616,251.6093225794297,194.1132970804684,5.132213309417456e-35,"# generated using pymatgen data_Mg2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12186030 _cell_length_b 3.12186030 _cell_length_c 6.16575214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PdRh _chemical_formula_sum 'Mg2 Pd1 Rh1' _cell_volume 60.09149285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75939555 1 Mg Mg1 1 0.00000000 0.00000000 0.24060455 1 Pd Pd2 1 0.50000000 0.50000000 0.50000005 1 Rh Rh3 1 0.50000000 0.50000000 0.00000000 1 " CAlCr2,agm005117967,0.2785237600924842,525.0769484436165,421.728587880194,0.0930568634533835,"# generated using pymatgen data_AlCr2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53196036 _cell_length_b 6.53196073 _cell_length_c 6.53196036 _cell_angle_alpha 24.79929021 _cell_angle_beta 24.79926745 _cell_angle_gamma 24.79929021 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr2C _chemical_formula_sum 'Al1 Cr2 C1' _cell_volume 43.12466364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50058658 0.50058658 0.50058658 1 Cr Cr1 1 0.94342029 0.94342029 0.94342029 1 Cr Cr2 1 0.72282220 0.72282220 0.72282220 1 C C3 1 0.33314529 0.33314529 0.33314529 1 " Ti2CuW,agm001115429,0.5281925752117144,253.3029813230183,209.8583582054017,3.219714294119832,"# generated using pymatgen data_Ti2CuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16882637 _cell_length_b 3.16882637 _cell_length_c 5.89933750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuW _chemical_formula_sum 'Ti2 Cu1 W1' _cell_volume 59.23796479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.74673593 1 Ti Ti1 1 0.00000000 0.00000000 0.25326412 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000000 1 " HfNb4Zr,subst1676004,1.2252910006068352,160.06289260508257,131.92502903471015,13.219852336122813,"# generated using pymatgen data_HfZrNb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48242684 _cell_length_b 5.48242684 _cell_length_c 5.48242684 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrNb4 _chemical_formula_sum 'Hf1 Zr1 Nb4' _cell_volume 116.52082159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.62503097 0.62502997 0.12490808 1 Nb Nb1 1 0.62503097 0.12490808 0.62502997 1 Nb Nb2 1 0.62503097 0.62502997 0.62502997 1 Nb Nb3 1 0.12490908 0.62502997 0.62502997 1 Hf Hf4 1 0.00000000 0.00000000 0.00000000 1 Zr Zr5 1 0.25000000 0.25000000 0.25000000 1 " Ti2MoAu,agm001115899,0.5083787360517632,237.97733188305196,180.48656022405547,2.398374341027274,"# generated using pymatgen data_Ti2MoAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21172359 _cell_length_b 3.21172359 _cell_length_c 6.13932847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoAu _chemical_formula_sum 'Ti2 Mo1 Au1' _cell_volume 63.32820713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.76703966 1 Ti Ti1 1 0.00000000 0.00000000 0.23296039 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " Fe3Re,agm003263531,0.2899773579364282,361.32014750153365,334.5205809641334,0.1152475946683297,"# generated using pymatgen data_Fe3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02410208 _cell_length_b 5.02410032 _cell_length_c 4.00728913 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3Re _chemical_formula_sum 'Fe6 Re2' _cell_volume 87.59877191 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16229722 0.32459444 0.25000006 1 Fe Fe1 1 0.67540595 0.83770330 0.25000006 1 Fe Fe2 1 0.16229735 0.83770330 0.25000006 1 Fe Fe3 1 0.83770301 0.67540602 0.75000019 1 Fe Fe4 1 0.32459428 0.16229716 0.75000019 1 Fe Fe5 1 0.83770288 0.16229716 0.75000019 1 Re Re6 1 0.33333351 0.66666701 0.75000019 1 Re Re7 1 0.66666672 0.33333345 0.25000006 1 " MgAlPt2,agm002285487,0.1938854075283921,239.64156789028743,164.92372015995247,3.576907240239516e-05,"# generated using pymatgen data_MgAlPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06837047 _cell_length_b 4.06837047 _cell_length_c 3.53970200 _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 58.58786717 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.00000000 0.50000000 0.50000023 1 Pt Pt3 1 0.50000000 0.00000000 0.50000023 1 " Al2ScY,agm002632104,0.2406151127203798,229.35295313511403,162.42828102560003,0.0047520293760515,"# generated using pymatgen data_YScAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88990936 _cell_length_b 4.88990936 _cell_length_c 4.88990936 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScAl2 _chemical_formula_sum 'Y1 Sc1 Al2' _cell_volume 82.67751762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.25000000 0.75000000 -0.25000000 1 Al Al3 1 -0.75000000 2.25000000 -0.75000000 1 " ZrRh2Cd,agm003187098,0.1585011663024749,200.1901987551664,167.68132599489545,2.493056658662456e-09,"# generated using pymatgen data_ZrCdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27674677 _cell_length_b 3.27674677 _cell_length_c 6.16302656 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCdRh2 _chemical_formula_sum 'Zr1 Cd1 Rh2' _cell_volume 66.17284375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cd Cd1 1 0.50000000 0.50000000 0.50000005 1 Rh Rh2 1 0.00000000 0.00000000 0.75895710 1 Rh Rh3 1 0.00000000 0.00000000 0.24104306 1 " Nb2TcW,agm001146207,0.280444340361774,265.2773941004531,240.6982918620904,0.057436776071061,"# generated using pymatgen data_Nb2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17871563 _cell_length_b 3.17871563 _cell_length_c 6.38503205 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcW _chemical_formula_sum 'Nb2 Tc1 W1' _cell_volume 64.51585196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75297650 1 Nb Nb1 1 0.00000000 0.00000000 0.24702365 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000010 1 " Tc2,subst43781,0.9599216370397908,233.8837976438097,218.9626391757469,15.06506701143006,"# generated using pymatgen data_Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72386581 _cell_length_b 2.72386581 _cell_length_c 4.36031332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc _chemical_formula_sum Tc2 _cell_volume 28.01687852 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.25000000 1 Tc Tc1 1 0.66666700 0.33333300 0.75000000 1 " HZr2NbIn,agm001614536,0.7276786864661209,209.2356926585847,148.64029822144005,5.920436591427699,"# generated using pymatgen data_Zr2NbInH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56153188 _cell_length_b 4.56153188 _cell_length_c 3.98342614 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbInH _chemical_formula_sum 'Zr2 Nb1 In1 H1' _cell_volume 82.88543041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 Nb Nb2 1 0.00000000 0.00000000 0.50000011 1 In In3 1 0.50000000 0.50000000 0.50000011 1 H H4 1 0.00000000 0.00000000 0.00000000 1 " LiSiNi,agm003269416,0.3448685678999976,326.1590303891048,255.07496108327712,0.4122053338386595,"# generated using pymatgen data_LiSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00080142 _cell_length_b 4.00080002 _cell_length_c 4.72608271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiNi _chemical_formula_sum 'Li2 Si2 Ni2' _cell_volume 65.51273613 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 Si Si2 1 0.33333351 0.66666701 0.30704860 1 Si Si3 1 0.66666672 0.33333345 0.69295140 1 Ni Ni4 1 0.66666672 0.33333345 0.19254523 1 Ni Ni5 1 0.33333351 0.66666701 0.80745477 1 " LiMg,agm003193082,0.3176043128095197,281.0833014962128,229.879213480284,0.1906211664834119,"# generated using pymatgen data_LiMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10473242 _cell_length_b 3.10473134 _cell_length_c 10.01586990 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg _chemical_formula_sum 'Li2 Mg2' _cell_volume 83.61177795 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000002 1 Li Li1 1 0.33333351 0.66666701 0.75000005 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.00000000 0.50000003 1 " Cr2Nb6Zr4,subst715229,0.7396190273365014,202.7518639783684,171.46633705533122,7.064406350356864,"# generated using pymatgen data_Zr2Nb3Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58384037 _cell_length_b 5.58384037 _cell_length_c 8.14630786 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Cr _chemical_formula_sum 'Zr4 Nb6 Cr2' _cell_volume 219.96695274 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43842561 1 Zr Zr1 1 0.66666700 0.33333300 0.93842461 1 Zr Zr2 1 0.66666700 0.33333300 0.56157439 1 Zr Zr3 1 0.33333300 0.66666700 0.06157439 1 Nb Nb4 1 0.16614579 0.33229257 0.75000000 1 Nb Nb5 1 0.16614679 0.83385321 0.75000000 1 Nb Nb6 1 0.33229357 0.16614779 0.25000000 1 Nb Nb7 1 0.83385321 0.66770743 0.25000000 1 Nb Nb8 1 0.66770543 0.83385221 0.75000000 1 Nb Nb9 1 0.83385221 0.16614679 0.25000000 1 Cr Cr10 1 0.00000100 0.00000000 0.00000000 1 Cr Cr11 1 0.00000100 0.00000000 0.50000000 1 " Ir2Ti6Zr4,subst484095,0.4882566270194525,246.19520703037,214.0454563205589,2.413232974586153,"# generated using pymatgen data_Zr2Ti3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51970660 _cell_length_b 5.51970660 _cell_length_c 8.10095244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ti3Ir _chemical_formula_sum 'Zr4 Ti6 Ir2' _cell_volume 213.74634694 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43643458 1 Zr Zr1 1 0.66666700 0.33333300 0.56356542 1 Zr Zr2 1 0.66666700 0.33333300 0.93643458 1 Zr Zr3 1 0.33333300 0.66666700 0.06356542 1 Ti Ti4 1 0.83137320 0.16862580 0.25000000 1 Ti Ti5 1 0.83137320 0.66274741 0.25000000 1 Ti Ti6 1 0.33725259 0.16862680 0.25000000 1 Ti Ti7 1 0.16862680 0.83137320 0.75000000 1 Ti Ti8 1 0.16862680 0.33725259 0.75000000 1 Ti Ti9 1 0.66274741 0.83137320 0.75000000 1 Ir Ir10 1 0.00000000 0.00000000 0.50000000 1 Ir Ir11 1 0.00000000 1.00000000 1.00000000 1 " Ti2HfBi,agm001117017,0.5654117911917141,191.6688482906516,142.83094728846254,2.787153439776722,"# generated using pymatgen data_HfTi2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53423963 _cell_length_b 3.53423963 _cell_length_c 6.22532279 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Bi _chemical_formula_sum 'Hf1 Ti2 Bi1' _cell_volume 77.75957186 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.74827981 1 Ti Ti2 1 0.00000000 0.00000000 0.25171991 1 Bi Bi3 1 0.50000000 0.50000000 0.49999989 1 " Ta2WOs,agm002742736,0.1722681866721371,228.41960097805412,216.225991708554,4.5745944388712763e-07,"# generated using pymatgen data_Ta2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49440988 _cell_length_b 4.49440988 _cell_length_c 4.49440988 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2OsW _chemical_formula_sum 'Ta2 Os1 W1' _cell_volume 64.19527014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Si2Ni2Zr,agm002355439,0.261442394026133,319.4993141901492,256.6930195886809,0.0257519286873938,"# generated using pymatgen data_Zr(SiNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49193032 _cell_length_b 5.49193032 _cell_length_c 5.49193032 _cell_angle_alpha 57.41872781 _cell_angle_beta 39.71361947 _cell_angle_gamma 39.71361947 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(SiNi)2 _chemical_formula_sum 'Zr1 Si2 Ni2' _cell_volume 67.04774878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.62009870 0.62009870 1 Si Si2 1 0.00000000 0.37990118 0.37990118 1 Ni Ni3 1 -0.50000000 0.74999996 0.24999996 1 Ni Ni4 1 0.50000000 0.24999996 -0.25000004 1 " Ti2CoTc,agm002744209,0.14905437702641,318.97433340317195,298.9087057311956,2.3018674410208884e-11,"# generated using pymatgen data_Ti2CoTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24219885 _cell_length_b 4.24219885 _cell_length_c 4.24219885 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CoTc _chemical_formula_sum 'Ti2 Co1 Tc1' _cell_volume 53.98313071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 -0.50000000 1.50000000 -0.50000000 1 " NbPtV4,subst1766909,0.9903051400182163,255.29842581265052,215.7023274760897,15.746476666415312,"# generated using pymatgen data_NbV4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91760916 _cell_length_b 4.91760916 _cell_length_c 4.91760916 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV4Pt _chemical_formula_sum 'Nb1 V4 Pt1' _cell_volume 84.09051814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000000 0.25000000 0.25000000 1 V V2 1 0.62635972 0.62635872 0.12092184 1 V V3 1 0.62635972 0.12092184 0.62635872 1 V V4 1 0.62635972 0.62635872 0.62635872 1 V V5 1 0.12092284 0.62635872 0.62635872 1 " Nb2SnTi,subst1308927,0.8397807637469631,188.57253655540023,72.28650352490394,3.948454104116883,"# generated using pymatgen data_TiNb2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81599269 _cell_length_b 4.32732799 _cell_length_c 4.32732799 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Sn _chemical_formula_sum 'Ti1 Nb2 Sn1' _cell_volume 71.45739191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 1 Ti Ti3 1 0.50000000 0.00000000 0.00000000 1 " CrMo2Tc,agm003176975,0.8039089237455472,255.35432403192,236.81463688551955,11.677245841973246,"# generated using pymatgen data_CrTcMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02596969 _cell_length_b 3.02596969 _cell_length_c 6.12737983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTcMo2 _chemical_formula_sum 'Cr1 Tc1 Mo2' _cell_volume 56.10530777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Tc Tc1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.73675636 1 Mo Mo3 1 0.00000000 0.00000000 0.26324359 1 " TiRh2Sn,agm002322105,0.3068369877198645,209.56069804318545,183.9333471147048,0.1114500905678792,"# generated using pymatgen data_TiSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65979793 _cell_length_b 4.65979793 _cell_length_c 4.65979793 _cell_angle_alpha 76.75711056 _cell_angle_beta 52.08151141 _cell_angle_gamma 52.08151141 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSnRh2 _chemical_formula_sum 'Ti1 Sn1 Rh2' _cell_volume 61.14849928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 Sn Sn1 1 0.00000000 0.50000017 0.50000017 1 Rh Rh2 1 0.50000000 0.25000028 0.75000028 1 Rh Rh3 1 0.50000000 0.75000028 0.25000028 1 " VRu,agm002030371,0.713860551021212,247.6373922378408,197.5998784827744,7.495768780343212,"# generated using pymatgen data_VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92683733 _cell_length_b 2.92683733 _cell_length_c 6.16796432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRu _chemical_formula_sum 'V2 Ru2' _cell_volume 52.83710630 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.12513574 1 V V1 1 0.50000000 0.00000000 0.87486450 1 Ru Ru2 1 0.00000000 0.50000000 0.65482902 1 Ru Ru3 1 0.50000000 0.00000000 0.34517121 1 " CTeHf2,agm005114802,0.1555003978535391,424.77290740986194,273.3704038307266,9.523587750522355e-10,"# generated using pymatgen data_Hf2TeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85996535 _cell_length_b 6.85996464 _cell_length_c 6.85996535 _cell_angle_alpha 29.27493115 _cell_angle_beta 29.27491440 _cell_angle_gamma 29.27493115 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TeC _chemical_formula_sum 'Hf2 Te1 C1' _cell_volume 68.30462450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.05798188 0.05798208 0.05798188 1 Hf Hf1 1 0.27340927 0.27341020 0.27340927 1 Te Te2 1 0.50006484 0.50006656 0.50006484 1 C C3 1 0.66854212 0.66854441 0.66854212 1 " Zr2NbPd,agm001148077,0.5490854176791108,198.34123822361408,172.03855508626503,3.030072989890252,"# generated using pymatgen data_Zr2NbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33783869 _cell_length_b 3.33783869 _cell_length_c 6.72075489 _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 74.87705333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75122530 1 Zr Zr1 1 0.00000000 0.00000000 0.24877490 1 Nb Nb2 1 0.50000000 0.50000000 0.50000010 1 Pd Pd3 1 0.50000000 0.50000000 0.00000000 1 " Mo3W,agm003190803,0.4061775518133638,271.81609682667,255.06775083023345,1.1845128568929582,"# generated using pymatgen data_Mo3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13852251 _cell_length_b 3.13852251 _cell_length_c 6.27088409 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3W _chemical_formula_sum 'Mo3 W1' _cell_volume 61.77023704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75091342 1 Mo Mo1 1 0.00000000 0.00000000 0.24908673 1 Mo Mo2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.50000005 1 " LiAlCaZn,agm001367404,0.2299791509300869,267.46745442491283,212.36853456577705,0.002819396158912,"# generated using pymatgen data_LiCaAlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69011002 _cell_length_b 4.69011002 _cell_length_c 4.69011002 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaAlZn _chemical_formula_sum 'Li1 Ca1 Al1 Zn1' _cell_volume 72.95147770 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 -0.50000000 1.50000000 -0.50000000 1 Ca Ca1 1 -0.25000000 0.75000000 -0.25000000 1 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 " Sc6InHf,agm003774852,0.3653898466665652,217.5768397420836,193.0165752185925,0.4693130872877072,"# generated using pymatgen data_HfSc6In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47500135 _cell_length_b 4.47500135 _cell_length_c 9.01217389 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSc6In _chemical_formula_sum 'Hf1 Sc6 In1' _cell_volume 180.47452375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999995 1 Sc Sc1 1 0.50000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.50000000 0.49999995 1 Sc Sc3 1 0.50000000 0.00000000 0.25431808 1 Sc Sc4 1 0.50000000 0.00000000 0.74568187 1 Sc Sc5 1 0.00000000 0.50000000 0.25431808 1 Sc Sc6 1 0.00000000 0.50000000 0.74568187 1 In In7 1 0.00000000 0.00000000 0.00000000 1 " Ti2CuMo,agm001115443,0.5660571879011255,256.88486696556816,217.3975956107004,4.249268559539469,"# generated using pymatgen data_Ti2CuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16229526 _cell_length_b 3.16229526 _cell_length_c 5.87135139 _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 58.71416758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.75513817 1 Ti Ti1 1 0.00000000 0.00000000 0.24486167 1 Cu Cu2 1 0.50000000 0.50000000 0.49999995 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " ScYZr,agm004110583,0.7925295824103887,164.53604639728934,145.2621177745868,6.967882757041298,"# generated using pymatgen data_YZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28485429 _cell_length_b 3.28485314 _cell_length_c 8.06267486 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrSc _chemical_formula_sum 'Y1 Zr1 Sc1' _cell_volume 75.34280688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.34269586 1 Zr Zr1 1 0.33333351 0.66666701 0.67472271 1 Sc Sc2 1 0.66666672 0.33333345 0.98258179 1 " Nb4Ru2Ti6,subst484203,0.367894549278313,276.408650099424,245.6166346803149,0.6250528423377361,"# generated using pymatgen data_Ti3Nb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37696614 _cell_length_b 5.37696614 _cell_length_c 7.81052187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Nb2Ru _chemical_formula_sum 'Ti6 Nb4 Ru2' _cell_volume 195.56236781 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.83033628 0.16966472 0.25000000 1 Ti Ti1 1 0.83033528 0.66067157 0.25000000 1 Ti Ti2 1 0.33932843 0.16966472 0.25000000 1 Ti Ti3 1 0.16966472 0.83033528 0.75000000 1 Ti Ti4 1 0.16966472 0.33932843 0.75000000 1 Ti Ti5 1 0.66067157 0.83033528 0.75000000 1 Nb Nb6 1 0.33333300 0.66666700 0.43686760 1 Nb Nb7 1 0.66666700 0.33333300 0.56313240 1 Nb Nb8 1 0.66666700 0.33333300 0.93686760 1 Nb Nb9 1 0.33333300 0.66666700 0.06313240 1 Ru Ru10 1 1.00000000 0.00000000 0.50000000 1 Ru Ru11 1 0.99999900 0.00000000 0.00000000 1 " CHfNNb,subst78707,0.7895761936575214,464.10456425679047,315.1420378138327,15.115844350211487,"# generated using pymatgen data_HfNbCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15862165 _cell_length_b 3.15862165 _cell_length_c 4.51073690 _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 45.00312914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 " Ti3Ga,agm002190748,0.5672098743035044,264.82181924162524,244.1688784303299,4.794972422941124,"# generated using pymatgen data_Ti3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00606772 _cell_length_b 5.00606772 _cell_length_c 5.00606772 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga _chemical_formula_sum 'Ti6 Ga2' _cell_volume 125.45563157 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ga Ga6 1 0.00000000 0.00000000 0.00000000 1 Ga Ga7 1 0.50000000 0.50000000 0.50000000 1 " Li2Al,agm001851579,0.4416791036602834,323.5357158685839,247.6167420120192,1.782939582597961,"# generated using pymatgen data_Li2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43940320 _cell_length_b 5.43940320 _cell_length_c 5.43940320 _cell_angle_alpha 47.11941388 _cell_angle_beta 32.83491832 _cell_angle_gamma 32.83491832 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Al _chemical_formula_sum 'Li2 Al1' _cell_volume 47.13706764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66685558 0.66685558 1 Li Li1 1 0.00000000 0.33314417 0.33314417 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 " HPCaTc,agm005203888,0.4847484783763218,298.09384745732774,228.5013037435428,2.50426125921303,"# generated using pymatgen data_CaTcPH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87226375 _cell_length_b 3.87226375 _cell_length_c 7.92021210 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTcPH _chemical_formula_sum 'Ca2 Tc2 P2 H2' _cell_volume 118.75903844 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.64579773 1 Ca Ca1 1 0.00000000 0.50000000 0.35420242 1 Tc Tc2 1 0.50000000 0.50000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 P P4 1 0.00000000 0.50000000 0.82475234 1 P P5 1 0.50000000 0.00000000 0.17524780 1 H H6 1 0.00000000 0.00000000 0.50000010 1 H H7 1 0.50000000 0.50000000 0.50000010 1 " Ru2HfTa,agm001221605,0.9201862395972236,178.14394635516766,156.58889085847824,10.053853205435368,"# generated using pymatgen data_HfTaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51296452 _cell_length_b 4.51296452 _cell_length_c 3.13419068 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaRu2 _chemical_formula_sum 'Hf1 Ta1 Ru2' _cell_volume 63.83358765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000029 1 Ta Ta1 1 0.50000000 0.50000000 0.50000029 1 Ru Ru2 1 0.00000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.00000000 1 " Zr,agm002194156,0.7271284086533123,175.86435523960708,157.6167573207729,6.225381263194584,"# generated using pymatgen data_Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97626552 _cell_length_b 4.97626378 _cell_length_c 3.11331095 _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 Zr3 _cell_volume 66.76671643 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.33333351 0.66666701 0.49999968 1 Zr Zr1 1 0.66666672 0.33333345 0.49999968 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 " C2HfTa,agm003187224,0.5080711805779868,558.8825249402698,346.9587419999644,4.60669981624387,"# generated using pymatgen data_HfTaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54685971 _cell_length_b 5.54686116 _cell_length_c 5.54685971 _cell_angle_alpha 33.38955196 _cell_angle_beta 33.38952698 _cell_angle_gamma 33.38955196 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaC2 _chemical_formula_sum 'Hf1 Ta1 C2' _cell_volume 46.02659586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000040 0.49999889 0.50000040 1 C C2 1 0.24688143 0.24688068 0.24688143 1 C C3 1 0.75311933 0.75311706 0.75311933 1 " GaZr2Tc,agm001137248,0.2600090667455912,228.63938120316865,194.9181772868665,0.0181532272768073,"# generated using pymatgen data_Zr2GaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33310414 _cell_length_b 3.33310414 _cell_length_c 6.39693680 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GaTc _chemical_formula_sum 'Zr2 Ga1 Tc1' _cell_volume 71.06730162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75915732 1 Zr Zr1 1 0.00000000 0.00000000 0.24084247 1 Ga Ga2 1 0.50000000 0.50000000 0.49999990 1 Tc Tc3 1 0.50000000 0.50000000 0.00000000 1 " Al2ScZn,agm002367033,0.2152550531205381,306.5182730311527,265.50061449365097,0.0009149073929571,"# generated using pymatgen data_ScAl2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05015302 _cell_length_b 4.05015302 _cell_length_c 4.02240947 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Zn _chemical_formula_sum 'Sc1 Al2 Zn1' _cell_volume 65.98255689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " IrMoNb2Ru2,subst744505,0.6024515688504646,209.47651390351177,183.57234531136407,4.372922723420133,"# generated using pymatgen data_Nb2MoIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92917595 _cell_length_b 4.63626635 _cell_length_c 6.75879251 _cell_angle_alpha 82.35822859 _cell_angle_beta 90.00000418 _cell_angle_gamma 90.00000299 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoIrRu2 _chemical_formula_sum 'Nb2 Mo1 Ir1 Ru2' _cell_volume 90.97219831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000001 0.27743863 0.32211640 1 Nb Nb1 1 -0.00000001 0.72256137 0.67788360 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.49999900 0.50000100 0.00000000 1 Ru Ru4 1 0.50000000 0.77935505 0.34392260 1 Ru Ru5 1 0.50000000 0.22064395 0.65607740 1 " AlRu2Hf,agm002327075,0.3769504013568509,241.1715221509264,209.16784537525623,0.6234439828330257,"# generated using pymatgen data_HfAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38496344 _cell_length_b 4.38496344 _cell_length_c 4.38496344 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlRu2 _chemical_formula_sum 'Hf1 Al1 Ru2' _cell_volume 59.61875925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 1.50000000 -0.50000000 1 Ru Ru2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " HPYRu,agm005202986,0.4507088648355359,477.38783947078736,259.32294841358146,2.060105466688781,"# generated using pymatgen data_YPHRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95258385 _cell_length_b 3.95258385 _cell_length_c 7.10227539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPHRu _chemical_formula_sum 'Y2 P2 H2 Ru2' _cell_volume 110.95827391 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66195627 1 Y Y1 1 0.00000000 0.50000000 0.33804367 1 P P2 1 0.00000000 0.50000000 0.82757691 1 P P3 1 0.50000000 0.00000000 0.17242303 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 " V3Fe,agm001829287,0.3361680815545943,347.0770258727944,319.75909494392425,0.4243681244249485,"# generated using pymatgen data_V3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07920908 _cell_length_b 4.07920908 _cell_length_c 2.87498577 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Fe _chemical_formula_sum 'V3 Fe1' _cell_volume 47.83960992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000028 1 V V2 1 0.50000000 0.00000000 0.50000028 1 Fe Fe3 1 0.50000000 0.50000000 0.00000000 1 " TiPt3,agm003296933,0.2671819464642048,197.99453453108111,169.0510188810594,0.022513083156317,"# generated using pymatgen data_TiPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53385954 _cell_length_b 5.53385761 _cell_length_c 4.46568631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPt3 _chemical_formula_sum 'Ti2 Pt6' _cell_volume 118.43359321 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74999969 1 Ti Ti1 1 0.66666672 0.33333345 0.24999994 1 Pt Pt2 1 0.33425749 0.16712878 0.74999969 1 Pt Pt3 1 0.66574274 0.83287168 0.24999994 1 Pt Pt4 1 0.83287145 0.66574291 0.74999969 1 Pt Pt5 1 0.16712878 0.33425756 0.24999994 1 Pt Pt6 1 0.83287129 0.16712878 0.74999969 1 Pt Pt7 1 0.16712894 0.83287168 0.24999994 1 " Hf4Tc2Ti6,subst484454,0.8230414069179157,205.00748065627727,164.84507248856195,8.588626268629241,"# generated using pymatgen data_Hf2Ti3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53070860 _cell_length_b 5.53070860 _cell_length_c 7.96891258 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ti3Tc _chemical_formula_sum 'Hf4 Ti6 Tc2' _cell_volume 211.10146533 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43400364 1 Hf Hf1 1 0.66666700 0.33333300 0.56599536 1 Hf Hf2 1 0.66666700 0.33333300 0.93400464 1 Hf Hf3 1 0.33333300 0.66666700 0.06599636 1 Ti Ti4 1 0.83049379 0.16950621 0.25000000 1 Ti Ti5 1 0.83049279 0.66098657 0.25000000 1 Ti Ti6 1 0.33901343 0.16950621 0.25000000 1 Ti Ti7 1 0.16950621 0.83049379 0.75000000 1 Ti Ti8 1 0.16950621 0.33901243 0.75000000 1 Ti Ti9 1 0.66098757 0.83049279 0.75000000 1 Tc Tc10 1 1.00000000 0.00000000 0.50000000 1 Tc Tc11 1 1.00000000 0.00000000 0.00000000 1 " Mo5Re,subst1449018,0.7417502489348144,251.41520268918669,236.89388732590976,9.780723390648186,"# generated using pymatgen data_ReMo5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17656487 _cell_length_b 5.17656486 _cell_length_c 4.41980550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 129.48153922 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo5 _chemical_formula_sum 'Re1 Mo5' _cell_volume 91.41297545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.80531264 0.19468736 0.50000000 1 Mo Mo1 1 0.63847625 0.36152375 0.00000000 1 Mo Mo2 1 0.47221683 0.52778317 0.50000000 1 Mo Mo3 1 0.30597480 0.69402520 0.00000000 1 Mo Mo4 1 0.13912354 0.86087646 0.50000000 1 Re Re5 1 0.97222994 0.02777006 0.00000000 1 " AlTcOs,agm003161518,0.3979170421801549,277.77285932900804,234.97774190346215,0.9723849683959525,"# generated using pymatgen data_AlTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35788211 _cell_length_b 5.35788211 _cell_length_c 5.35788211 _cell_angle_alpha 44.67608671 _cell_angle_beta 31.17983856 _cell_angle_gamma 31.17983856 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcOs _chemical_formula_sum 'Al1 Tc1 Os1' _cell_volume 41.10165939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.99857768 0.99857768 1 Tc Tc1 1 0.00000000 0.66745028 0.66745028 1 Os Os2 1 0.00000000 0.33397259 0.33397259 1 " BeGaRh2,agm002645606,0.1267282896099811,324.53861502747714,250.02684078433964,2.2521752601629543e-25,"# generated using pymatgen data_BeGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08325263 _cell_length_b 4.08325263 _cell_length_c 4.08325263 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGaRh2 _chemical_formula_sum 'Be1 Ga1 Rh2' _cell_volume 48.13974156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " NGaZr2,agm002164568,0.4247096941952162,303.3915884447002,193.57611636702325,1.1463904146262518,"# generated using pymatgen data_Zr2GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23807661 _cell_length_b 3.23807548 _cell_length_c 13.88587632 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GaN _chemical_formula_sum 'Zr4 Ga2 N2' _cell_volume 126.08922116 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.90971947 1 Zr Zr1 1 0.33333351 0.66666701 0.40971945 1 Zr Zr2 1 0.33333351 0.66666701 0.09028058 1 Zr Zr3 1 0.66666672 0.33333345 0.59028062 1 Ga Ga4 1 0.66666672 0.33333345 0.25000002 1 Ga Ga5 1 0.33333351 0.66666701 0.75000005 1 N N6 1 0.00000000 0.00000000 0.00000000 1 N N7 1 0.00000000 0.00000000 0.50000002 1 " Cr4Mn2,subst1116808,0.9534254022581596,273.95377853815097,243.07833224187195,16.596377234989642,"# generated using pymatgen data_MnCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56986161 _cell_length_b 4.56986161 _cell_length_c 4.56986161 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr2 _chemical_formula_sum 'Mn2 Cr4' _cell_volume 67.48296370 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.50000000 1 Cr Cr2 1 0.00000000 0.50000000 0.50000000 1 Cr Cr3 1 0.00000000 0.50000000 -0.00000000 1 Mn Mn4 1 0.37500000 0.87500000 0.87500000 1 Mn Mn5 1 0.62500000 0.12500000 0.12500000 1 " Ni4HfAu,agm001181670,0.1508067447086694,250.40505281594025,216.76956213963416,5.252782842513671e-11,"# generated using pymatgen data_HfNi4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75402265 _cell_length_b 4.75402265 _cell_length_c 4.75402265 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNi4Au _chemical_formula_sum 'Hf1 Ni4 Au1' _cell_volume 75.97465604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.87616370 1.62538790 -0.37461210 1 Ni Ni2 1 -0.37461210 1.12383630 -0.37461210 1 Ni Ni3 1 -0.37461210 1.62538790 -0.87616370 1 Ni Ni4 1 -0.37461210 1.62538790 -0.37461210 1 Au Au5 1 0.00000000 0.00000000 0.00000000 1 " NbRu3,subst36139,0.8826388671612102,213.30467594258823,198.9438990819091,11.793506507440783,"# generated using pymatgen data_NbRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85186808 _cell_length_b 3.85186808 _cell_length_c 3.85186808 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRu3 _chemical_formula_sum 'Nb1 Ru3' _cell_volume 57.14973428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.50000000 0.50000000 1 Ru Ru2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.50000000 0.00000000 0.50000000 1 " TiV2W,agm001229241,0.9784900413303552,254.62022033556715,224.36813554332625,16.012859418809146,"# generated using pymatgen data_TiV2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32785622 _cell_length_b 4.32785622 _cell_length_c 3.06244299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2W _chemical_formula_sum 'Ti1 V2 W1' _cell_volume 57.36059685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 V V1 1 0.00000000 0.50000000 0.00000000 1 V V2 1 0.50000000 0.00000000 0.00000000 1 W W3 1 0.50000000 0.50000000 0.49999972 1 " CSc2TiCd,agm001612093,0.3268972353585944,345.32267863008946,224.46959884925732,0.2382322272129035,"# generated using pymatgen data_Sc2TiCdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49318705 _cell_length_b 4.49318705 _cell_length_c 4.21618657 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TiCdC _chemical_formula_sum 'Sc2 Ti1 Cd1 C1' _cell_volume 85.11945179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000021 1 Cd Cd3 1 0.50000000 0.50000000 0.50000021 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " LiAlYAg,agm001317189,0.1110280278417877,272.7203603371912,203.2937977964349,1.3941421392752505e-119,"# generated using pymatgen data_LiYAlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70631334 _cell_length_b 4.70631334 _cell_length_c 4.70631334 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYAlAg _chemical_formula_sum 'Li1 Y1 Al1 Ag1' _cell_volume 73.71018798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Al Al2 1 -0.75000000 2.25000000 -0.75000000 1 Ag Ag3 1 0.00000000 0.00000000 0.00000000 1 " AlTi2Ta,agm001116239,0.7118203759624676,217.39794808098475,172.87295272458508,6.512722404603708,"# generated using pymatgen data_TaTi2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26742267 _cell_length_b 3.26742267 _cell_length_c 6.18758038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Al _chemical_formula_sum 'Ta1 Ti2 Al1' _cell_volume 66.05892293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74450650 1 Ti Ti2 1 0.00000000 0.00000000 0.25549377 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 " MoOs3,agm002162915,0.4887985116638531,251.70823464491883,235.8276358288263,2.6671860739555644,"# generated using pymatgen data_MoOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48991984 _cell_length_b 5.48991792 _cell_length_c 4.35196377 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOs3 _chemical_formula_sum 'Mo2 Os6' _cell_volume 113.59198981 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24999994 1 Mo Mo1 1 0.33333351 0.66666701 0.74999994 1 Os Os2 1 0.33277126 0.16638573 0.74999994 1 Os Os3 1 0.83361456 0.66722912 0.74999994 1 Os Os4 1 0.83361446 0.16638573 0.74999994 1 Os Os5 1 0.66722902 0.83361485 0.24999994 1 Os Os6 1 0.16638567 0.33277134 0.24999994 1 Os Os7 1 0.16638582 0.83361485 0.24999994 1 " Al5FeY,agm002249164,0.229198037916279,331.19826518058176,289.74058400763425,0.0036090982980665,"# generated using pymatgen data_YAl5Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17151452 _cell_length_b 4.17151452 _cell_length_c 6.83621125 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl5Fe _chemical_formula_sum 'Y1 Al5 Fe1' _cell_volume 118.96055809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.68710227 1 Al Al3 1 0.00000000 0.50000000 0.31289779 1 Al Al4 1 0.50000000 0.00000000 0.31289779 1 Al Al5 1 0.00000000 0.50000000 0.68710227 1 Fe Fe6 1 0.00000000 0.00000000 0.50000006 1 " HfNb8,subst2204492,1.3120568802499584,168.53928038852303,101.56566184703829,11.317968413855215,"# generated using pymatgen data_HfNb8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29536714 _cell_length_b 7.18932686 _cell_length_c 7.18932686 _cell_angle_alpha 87.04853710 _cell_angle_beta 76.90497751 _cell_angle_gamma 76.90497751 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb8 _chemical_formula_sum 'Hf1 Nb8' _cell_volume 161.58248999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.32769037 0.00000530 0.34532724 1 Nb Nb2 1 0.67230963 -0.00000530 0.65467276 1 Nb Nb3 1 0.66524412 0.33488584 0.33488584 1 Nb Nb4 1 0.32768937 0.34532724 0.00000530 1 Nb Nb5 1 0.00000000 0.33487072 0.66512928 1 Nb Nb6 1 0.67231063 0.65467276 0.99999470 1 Nb Nb7 1 0.33475588 0.66511416 0.66511416 1 Nb Nb8 1 0.00000000 0.66512928 0.33487072 1 " Be2Ni3Cu,agm003437120,0.132382889502981,403.0483016248287,304.3601892304466,1.7745041293744325e-19,"# generated using pymatgen data_Be2CuNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57083019 _cell_length_b 2.57083019 _cell_length_c 8.51891373 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CuNi3 _chemical_formula_sum 'Be2 Cu1 Ni3' _cell_volume 56.30293101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.84445783 1 Be Be1 1 0.50000000 0.50000000 0.15554232 1 Cu Cu2 1 0.50000000 0.50000000 0.50000006 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.69685121 1 Ni Ni5 1 0.00000000 0.00000000 0.30314894 1 " AlGaRh2,agm001136973,0.1729746715942501,263.0500355065891,229.0127952926356,5.912901918078313e-07,"# generated using pymatgen data_AlGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98525744 _cell_length_b 2.98525744 _cell_length_c 5.95569009 _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 53.07569253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000010 1 Rh Rh2 1 0.00000000 0.00000000 0.75091983 1 Rh Rh3 1 0.00000000 0.00000000 0.24908042 1 " CoLa2Li,subst1957,1.4319204031444002,104.68535556482004,66.39718702109553,8.22970024312151,"# generated using pymatgen data_LiLa2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02266280 _cell_length_b 5.02266280 _cell_length_c 5.02266280 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa2Co _chemical_formula_sum 'Li1 La2 Co1' _cell_volume 89.59567972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Co Co3 1 0.00000000 0.00000000 0.00000000 1 " NiCuZrIn,agm001340853,0.30015020493464,173.12392596491043,146.4554069013057,0.0718018156804567,"# generated using pymatgen data_ZrInCuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44838889 _cell_length_b 4.44838889 _cell_length_c 4.44838889 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInCuNi _chemical_formula_sum 'Zr1 In1 Cu1 Ni1' _cell_volume 62.24339087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 Cu Cu2 1 -0.75000000 2.25000000 -0.75000000 1 Ni Ni3 1 -0.25000000 0.75000000 -0.25000000 1 " Al5ZrPd,agm002327552,0.4788432027533996,271.2363166742451,231.51626079716968,2.4056332791760595,"# generated using pymatgen data_ZrAl5Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21308932 _cell_length_b 4.21308932 _cell_length_c 6.68204393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Pd _chemical_formula_sum 'Zr1 Al5 Pd1' _cell_volume 118.60709267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.00000000 0.70855046 1 Al Al2 1 0.00000000 0.50000000 0.70855046 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 Al Al4 1 0.00000000 0.50000000 0.29144929 1 Al Al5 1 0.50000000 0.00000000 0.29144929 1 Pd Pd6 1 0.00000000 0.00000000 0.49999987 1 " Ti6PtAu,agm003260642,0.5346259473520095,262.3814224266487,227.10134796673057,3.6387409655949896,"# generated using pymatgen data_Ti6PtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01011064 _cell_length_b 5.01011064 _cell_length_c 5.01011064 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6PtAu _chemical_formula_sum 'Ti6 Pt1 Au1' _cell_volume 125.75983204 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75316790 1 Ti Ti1 1 0.50000000 0.24683220 0.00000000 1 Ti Ti2 1 0.75316790 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.24683220 1 Ti Ti4 1 0.50000000 0.75316790 0.00000000 1 Ti Ti5 1 0.24683220 0.00000000 0.50000000 1 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Au Au7 1 0.50000000 0.50000000 0.50000000 1 " Mo2RuIr,agm003180925,0.7322076544649245,226.0293654961327,213.22869858459345,8.541781922729033,"# generated using pymatgen data_Mo2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73103753 _cell_length_b 2.73103753 _cell_length_c 7.74570584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2IrRu _chemical_formula_sum 'Mo2 Ir1 Ru1' _cell_volume 57.77185831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75287731 1 Mo Mo1 1 0.00000000 0.00000000 0.24712273 1 Ir Ir2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 " HBZr,agm003609770,0.1722534911727624,838.3646611724129,509.1631739818607,1.073394828273678e-06,"# generated using pymatgen data_ZrBH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65794490 _cell_length_b 6.65794457 _cell_length_c 6.65794490 _cell_angle_alpha 27.86908225 _cell_angle_beta 27.86904838 _cell_angle_gamma 27.86908225 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBH _chemical_formula_sum 'Zr2 B2 H2' _cell_volume 56.95038750 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.58887234 0.58887445 0.58887234 1 Zr Zr1 1 0.41112608 0.41112756 0.41112608 1 B B2 1 0.16484441 0.16484500 0.16484441 1 B B3 1 0.83515401 0.83515701 0.83515401 1 H H4 1 0.30385838 0.30385948 0.30385838 1 H H5 1 0.69614004 0.69614254 0.69614004 1 " AlZn2Zr3,agm003438267,0.4883487644667194,199.6470769408027,157.18804385631637,1.776146105649393,"# generated using pymatgen data_Zr3AlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04023207 _cell_length_b 3.04023207 _cell_length_c 11.72677707 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3AlZn2 _chemical_formula_sum 'Zr3 Al1 Zn2' _cell_volume 108.39073009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.67220863 1 Zr Zr2 1 0.00000000 0.00000000 0.32779129 1 Al Al3 1 0.50000000 0.50000000 0.49999995 1 Zn Zn4 1 0.50000000 0.50000000 0.83721448 1 Zn Zn5 1 0.50000000 0.50000000 0.16278542 1 " Tc4Ti2,subst1309635,1.2529386060520245,207.36215909985924,178.75689072135685,18.368344407149785,"# generated using pymatgen data_TiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07090461 _cell_length_b 5.07090461 _cell_length_c 5.07090461 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2 _chemical_formula_sum 'Ti2 Tc4' _cell_volume 92.20220871 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12500000 0.62500000 0.62500000 1 Tc Tc1 1 0.62500000 0.12500000 0.62500000 1 Tc Tc2 1 0.62500000 0.62500000 0.62500000 1 Tc Tc3 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 " AlSiCr6,agm003262918,0.3773972993467291,377.9331797091723,357.02951620346045,1.0711099512278743,"# generated using pymatgen data_AlCr6Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50360550 _cell_length_b 4.50360550 _cell_length_c 4.50360550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr6Si _chemical_formula_sum 'Al1 Cr6 Si1' _cell_volume 91.34420937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.00000000 0.50000000 0.75469330 1 Cr Cr2 1 0.50000000 0.24530670 0.00000000 1 Cr Cr3 1 0.75469330 0.00000000 0.50000000 1 Cr Cr4 1 0.00000000 0.50000000 0.24530670 1 Cr Cr5 1 0.50000000 0.75469330 0.00000000 1 Cr Cr6 1 0.24530670 0.00000000 0.50000000 1 Si Si7 1 0.00000000 0.00000000 0.00000000 1 " SiPTiCu,agm002187915,0.2393686721257859,387.6591012306877,341.0597703146526,0.0091496251239503,"# generated using pymatgen data_TiCuSiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46411730 _cell_length_b 3.46411730 _cell_length_c 8.85828142 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuSiP _chemical_formula_sum 'Ti2 Cu2 Si2 P2' _cell_volume 106.30033992 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.77358822 1 Ti Ti1 1 0.50000000 0.00000000 0.22641175 1 Cu Cu2 1 0.50000000 0.50000000 0.49999996 1 Cu Cu3 1 0.00000000 0.00000000 0.49999996 1 Si Si4 1 0.50000000 0.50000000 0.00000000 1 Si Si5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.00000000 0.50000000 0.31491928 1 P P7 1 0.50000000 0.00000000 0.68508068 1 " Hf4Nb2Tl2,subst882954,0.6998146720417491,153.5076724462848,122.53423772042838,4.4257360816340725,"# generated using pymatgen data_Hf2NbTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.25670006 _cell_length_b 3.77809744 _cell_length_c 4.81329028 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.71389849 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbTl _chemical_formula_sum 'Hf4 Nb2 Tl2' _cell_volume 167.49745299 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.73318227 0.00000000 0.47424271 1 Hf Hf1 1 0.26681773 0.00000000 0.52575729 1 Hf Hf2 1 0.73318421 0.50000000 0.97424451 1 Hf Hf3 1 0.26681579 0.50000000 0.02575549 1 Nb Nb4 1 0.50000000 0.50000000 0.50000000 1 Nb Nb5 1 0.50000000 0.00000000 0.00000000 1 Tl Tl6 1 0.00000000 0.00000000 0.00000000 1 Tl Tl7 1 -0.00000000 0.50000000 0.50000000 1 " Al2ZnHf,agm003187062,0.1895495481838685,297.8679203488364,246.5864865940273,2.563353738395259e-05,"# generated using pymatgen data_HfAl2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02726557 _cell_length_b 4.02726557 _cell_length_c 3.98262736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAl2Zn _chemical_formula_sum 'Hf1 Al2 Zn1' _cell_volume 64.59370743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000010 1 Al Al2 1 0.50000000 0.00000000 0.50000010 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " MoHf2Os,agm002222992,0.3930447166712785,207.55603533825325,186.51455696333855,0.7177728931095598,"# generated using pymatgen data_Hf2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58869322 _cell_length_b 4.58869322 _cell_length_c 4.58869322 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MoOs _chemical_formula_sum 'Hf2 Mo1 Os1' _cell_volume 68.32066306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Hf Hf1 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 " Mg2AlY,agm003169165,0.29580621053593,241.9895652770629,209.34106361452004,0.0886983016506238,"# generated using pymatgen data_YMg2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36035458 _cell_length_b 4.36035458 _cell_length_c 4.71131080 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg2Al _chemical_formula_sum 'Y1 Mg2 Al1' _cell_volume 89.57470137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999991 1 Mg Mg1 1 0.00000000 0.50000000 0.00000000 1 Mg Mg2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.49999991 1 " NiZr2Tc,agm003186640,0.4404005618968478,203.30322806045825,175.5093562730391,1.2443538764916318,"# generated using pymatgen data_Zr2TcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25481290 _cell_length_b 3.25481290 _cell_length_c 6.25445824 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcNi _chemical_formula_sum 'Zr2 Tc1 Ni1' _cell_volume 66.25852358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75109609 1 Zr Zr1 1 0.00000000 0.00000000 0.24890412 1 Tc Tc2 1 0.50000000 0.50000000 0.50000010 1 Ni Ni3 1 0.50000000 0.50000000 0.00000000 1 " VTaWRe,agm001391062,0.1783351351341188,279.3693795537061,239.2502902085187,2.4601733956259437e-06,"# generated using pymatgen data_TaVReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40424818 _cell_length_b 4.40424818 _cell_length_c 4.40424818 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVReW _chemical_formula_sum 'Ta1 V1 Re1 W1' _cell_volume 60.40882002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.75000000 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 " GaZr2Au,agm001136195,0.5611816754811974,170.96657772430942,134.89064724962122,2.5645232305999186,"# generated using pymatgen data_Zr2GaAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06772918 _cell_length_b 3.06772918 _cell_length_c 7.87428407 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GaAu _chemical_formula_sum 'Zr2 Ga1 Au1' _cell_volume 74.10459061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75411666 1 Zr Zr1 1 0.00000000 0.00000000 0.24588353 1 Ga Ga2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000008 1 " HNiTc3,subst652595,0.9727429728827004,306.7374654354099,215.47174743288647,15.392346105254008,"# generated using pymatgen data_Tc3NiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79836558 _cell_length_b 3.79836558 _cell_length_c 3.79836558 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc3NiH _chemical_formula_sum 'Tc3 Ni1 H1' _cell_volume 54.80122750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 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 " GeZrTe,agm003202109,0.4034685733448351,191.26770984000788,131.74717917807018,0.5909856025301528,"# generated using pymatgen data_ZrGeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83169861 _cell_length_b 3.83169861 _cell_length_c 8.64498261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGeTe _chemical_formula_sum 'Zr2 Ge2 Te2' _cell_volume 126.92489329 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.24663402 1 Zr Zr1 1 0.50000000 0.00000000 0.75336621 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Ge Ge3 1 0.50000000 0.50000000 0.00000000 1 Te Te4 1 0.00000000 0.50000000 0.62174171 1 Te Te5 1 0.50000000 0.00000000 0.37825851 1 " P2YZr,agm003192887,0.3391127484515794,305.7808885135319,243.4029111564579,0.3461104878454011,"# generated using pymatgen data_YZrP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66824698 _cell_length_b 6.66824795 _cell_length_c 6.66824698 _cell_angle_alpha 33.12006972 _cell_angle_beta 33.12007846 _cell_angle_gamma 33.12006972 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrP2 _chemical_formula_sum 'Y1 Zr1 P2' _cell_volume 78.79192275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000033 0.49999881 0.50000033 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.25485764 0.25485687 0.25485764 1 P P3 1 0.74514305 0.74514079 0.74514305 1 " RuOs5,agm003204045,0.5058622885840742,243.5924059013602,228.51104313080265,2.9674524282184462,"# generated using pymatgen data_Os5Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70917338 _cell_length_b 4.70917173 _cell_length_c 4.30693462 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os5Ru _chemical_formula_sum 'Os5 Ru1' _cell_volume 82.71572280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66662370 0.00000000 0.00000000 1 Os Os1 1 0.33337630 0.33337640 0.00000000 1 Os Os2 1 0.00000013 0.66662406 0.00000000 1 Os Os3 1 0.66666672 0.33333345 0.50000022 1 Os Os4 1 0.33333351 0.66666701 0.50000022 1 Ru Ru5 1 0.00000000 0.00000000 0.50000022 1 " Nb4Os2Re6,subst193665,1.2184406681063602,166.04575298655115,138.78129536472343,13.786914391369228,"# generated using pymatgen data_Nb2Re3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12325722 _cell_length_b 5.12325722 _cell_length_c 8.45566186 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Re3Os _chemical_formula_sum 'Nb4 Re6 Os2' _cell_volume 192.20760223 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43345922 1 Nb Nb1 1 0.66666700 0.33333300 0.93345922 1 Nb Nb2 1 0.66666700 0.33333300 0.56654078 1 Nb Nb3 1 0.33333300 0.66666700 0.06654078 1 Re Re4 1 0.65629277 0.82814638 0.75000000 1 Re Re5 1 0.34370623 0.17185362 0.25000000 1 Re Re6 1 0.82814638 0.17185362 0.25000000 1 Re Re7 1 0.17185362 0.34370623 0.75000000 1 Re Re8 1 0.17185262 0.82814638 0.75000000 1 Re Re9 1 0.82814638 0.65629377 0.25000000 1 Os Os10 1 0.00000000 0.00000000 0.50000000 1 Os Os11 1 0.00000000 0.00000000 0.00000000 1 " AlSc2Lu,agm001197580,0.4559226604843028,214.066265672964,186.8845773354902,1.5613621723157285,"# generated using pymatgen data_LuSc2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42957466 _cell_length_b 4.42957466 _cell_length_c 4.45509344 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSc2Al _chemical_formula_sum 'Lu1 Sc2 Al1' _cell_volume 87.41397509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.50000000 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.50000020 1 " TiZn,agm002191511,0.5220253143569757,257.23607375037864,220.8982069345722,3.242306727568925,"# generated using pymatgen data_TiZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79433559 _cell_length_b 2.79433559 _cell_length_c 7.68726752 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn _chemical_formula_sum 'Ti2 Zn2' _cell_volume 60.02457874 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.36643264 1 Ti Ti1 1 0.50000000 0.00000000 0.63356746 1 Zn Zn2 1 0.00000000 0.50000000 0.88835402 1 Zn Zn3 1 0.50000000 0.00000000 0.11164609 1 " VMn4Mo,agm001186980,1.0147487854591373,270.79753763573683,243.53650433203453,18.416293937620217,"# generated using pymatgen data_Mn4VMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63103298 _cell_length_b 4.63103298 _cell_length_c 4.63103298 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4VMo _chemical_formula_sum 'Mn4 V1 Mo1' _cell_volume 70.22934574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.87856430 1.62618810 -0.37381190 1 Mn Mn1 1 -0.37381190 1.12143570 -0.37381190 1 Mn Mn2 1 -0.37381190 1.62618810 -0.87856430 1 Mn Mn3 1 -0.37381190 1.62618810 -0.37381190 1 V V4 1 0.00000000 0.00000000 0.00000000 1 Mo Mo5 1 -0.75000000 2.25000000 -0.75000000 1 " HRuTaTc2,subst438312,1.4873730851567604,217.6538385795044,133.18175411970816,17.288809137329512,"# generated using pymatgen data_TaTc2HRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92554163 _cell_length_b 3.92554163 _cell_length_c 3.94302467 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2HRu _chemical_formula_sum 'Ta1 Tc2 Ru1 H1' _cell_volume 60.76152554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta4 1 0.50000000 0.50000000 0.50000000 1 " AlNiCuHf,agm002250866,0.4435515580283659,171.73329137674187,119.55269661086903,0.8792619919934003,"# generated using pymatgen data_HfAlCuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29579259 _cell_length_b 4.29579259 _cell_length_c 4.29579259 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlCuNi _chemical_formula_sum 'Hf1 Al1 Cu1 Ni1' _cell_volume 56.05507207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.25000000 0.25000000 0.25000000 1 Ni Ni3 1 0.75000000 0.75000000 0.75000000 1 " Be2CoPt,agm002644611,0.1317933092406596,425.0185026176843,290.4177112652318,5.55524497850803e-20,"# generated using pymatgen data_Be2CoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81237802 _cell_length_b 3.81237802 _cell_length_c 3.81237802 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoPt _chemical_formula_sum 'Be2 Co1 Pt1' _cell_volume 39.18076144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 -0.25000000 0.75000000 -0.25000000 1 Be Be1 1 -0.75000000 2.25000000 -0.75000000 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.50000000 1.50000000 -0.50000000 1 " Mg3Sn,agm003161833,0.4497927300241106,183.18369139071444,127.15568545752603,0.9996727100501268,"# generated using pymatgen data_Mg3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45360989 _cell_length_b 4.45360989 _cell_length_c 4.45360989 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Sn _chemical_formula_sum 'Mg3 Sn1' _cell_volume 88.33575360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 " Ti6InSn,agm003771428,0.5152308937674672,247.86872167512732,212.1217944786303,2.9630944163223707,"# generated using pymatgen data_Ti6InSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83815020 _cell_length_b 5.83814816 _cell_length_c 4.72052391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6InSn _chemical_formula_sum 'Ti6 In1 Sn1' _cell_volume 139.33850897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.99717225 0.49858630 0.00000000 1 Ti Ti1 1 0.50141393 0.00282786 0.00000000 1 Ti Ti2 1 0.50141405 0.49858630 0.00000000 1 Ti Ti3 1 0.33871634 0.16935827 0.49999975 1 Ti Ti4 1 0.83064201 0.66128403 0.49999975 1 Ti Ti5 1 0.83064194 0.16935827 0.49999975 1 In In6 1 0.00000000 0.00000000 0.00000000 1 Sn Sn7 1 0.33333351 0.66666701 0.49999975 1 " V2WRe,agm001229938,0.2065028651768315,325.6061278568501,281.0305157597429,0.0003599125868382,"# generated using pymatgen data_V2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28121666 _cell_length_b 4.28121666 _cell_length_c 3.02166987 _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 55.38363129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Re Re2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.00000000 0.00000000 0.50000000 1 " ScZr2,agm003158378,1.1845150499883623,161.92190169422236,140.91526023364784,13.426439464307736,"# generated using pymatgen data_Zr2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16007960 _cell_length_b 3.16007849 _cell_length_c 7.80344684 _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 67.48588524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.33631851 1 Zr Zr1 1 0.33333351 0.66666701 0.66368141 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 " RhAgCd2,agm003191011,0.2098847167692133,145.766490312332,106.75256109306048,0.0002045162868314,"# generated using pymatgen data_Cd2AgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57120831 _cell_length_b 4.57120831 _cell_length_c 4.57120831 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2AgRh _chemical_formula_sum 'Cd2 Ag1 Rh1' _cell_volume 67.54264133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.75000000 0.75000000 0.75000000 1 Cd Cd1 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 " HMg2RhAu,agm001611158,0.2700416177485767,691.2772605246422,248.23697472321612,0.0378258933403318,"# generated using pymatgen data_Mg2HRhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34925562 _cell_length_b 4.34925562 _cell_length_c 3.50009390 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2HRhAu _chemical_formula_sum 'Mg2 H1 Rh1 Au1' _cell_volume 66.20786170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 H H2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000000 1 Au Au4 1 0.50000000 0.50000000 0.50000000 1 " ScYMo4,agm003199944,0.5834599279948308,207.86769784208695,177.82734623251,3.835547644718287,"# generated using pymatgen data_YScMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38827710 _cell_length_b 5.38827710 _cell_length_c 5.38827710 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScMo4 _chemical_formula_sum 'Y1 Sc1 Mo4' _cell_volume 110.62028374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Mo Mo2 1 -0.37504390 1.62495630 -0.37504390 1 Mo Mo3 1 -0.37504390 1.62495630 -0.87486850 1 Mo Mo4 1 -0.37504390 1.12513170 -0.37504390 1 Mo Mo5 1 -0.87486850 1.62495630 -0.37504390 1 " P2ScHf,agm003616494,0.3327481937602374,310.1296304008341,227.9266335612117,0.2793834002257966,"# generated using pymatgen data_HfScP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40547541 _cell_length_b 6.40547625 _cell_length_c 6.40547541 _cell_angle_alpha 33.31104370 _cell_angle_beta 33.31105664 _cell_angle_gamma 33.31104370 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScP2 _chemical_formula_sum 'Hf1 Sc1 P2' _cell_volume 70.57607671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000050 0.49999899 0.50000050 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.75032418 0.75032191 0.75032418 1 P P3 1 0.24967679 0.24967604 0.24967679 1 " MoRu2Re,agm003183300,0.7825413181338817,220.17599357213368,204.78663938049127,9.534914811240707,"# generated using pymatgen data_ReMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84610281 _cell_length_b 3.84610281 _cell_length_c 3.82729922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoRu2 _chemical_formula_sum 'Re1 Mo1 Ru2' _cell_volume 56.61534990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 0.49999980 1 Ru Ru2 1 0.50000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.50000000 0.00000000 1 " Nb6Re2Zr4,subst484122,0.4921595262309727,212.39756180244808,187.48745738071904,2.1836949142107422,"# generated using pymatgen data_Zr2Nb3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55590611 _cell_length_b 5.55590611 _cell_length_c 8.52765230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Nb3Re _chemical_formula_sum 'Zr4 Nb6 Re2' _cell_volume 227.96591197 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43908641 1 Zr Zr1 1 0.66666700 0.33333300 0.56091259 1 Zr Zr2 1 0.66666700 0.33333300 0.93908741 1 Zr Zr3 1 0.33333300 0.66666700 0.06091359 1 Nb Nb4 1 0.83174946 0.16824954 0.25000000 1 Nb Nb5 1 0.83174946 0.66350091 0.25000000 1 Nb Nb6 1 0.33650009 0.16825054 0.25000000 1 Nb Nb7 1 0.16825054 0.83174946 0.75000000 1 Nb Nb8 1 0.16825054 0.33650009 0.75000000 1 Nb Nb9 1 0.66349991 0.83174946 0.75000000 1 Re Re10 1 0.00000000 1.00000000 0.50000000 1 Re Re11 1 1.00000000 1.00000000 1.00000000 1 " HNaSiAu,agm005180435,0.975785645747096,244.4743361307934,74.28261114116671,5.3407968025301615,"# generated using pymatgen data_NaSiHAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22892072 _cell_length_b 4.22891924 _cell_length_c 4.31648475 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSiHAu _chemical_formula_sum 'Na1 Si1 H1 Au1' _cell_volume 66.85281930 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.34533754 1 Si Si1 1 0.33333351 0.66666701 0.85807647 1 H H2 1 0.33333351 0.66666701 0.22164276 1 Au Au3 1 0.66666672 0.33333345 0.81407310 1 " ScZrOs2,agm003186996,0.2334437183949822,243.60649229863407,209.2651828151909,0.0036450270342803,"# generated using pymatgen data_ZrScOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53671082 _cell_length_b 4.53671082 _cell_length_c 3.21856042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScOs2 _chemical_formula_sum 'Zr1 Sc1 Os2' _cell_volume 66.24359005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.49999972 1 Sc Sc1 1 0.50000000 0.50000000 0.49999972 1 Os Os2 1 0.50000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.50000000 0.00000000 1 " BeNbRu2,agm001121569,0.5310897053567807,261.0937210619188,215.84617803925804,3.378839060562223,"# generated using pymatgen data_BeNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03244311 _cell_length_b 3.03244311 _cell_length_c 5.75633817 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbRu2 _chemical_formula_sum 'Be1 Nb1 Ru2' _cell_volume 52.93362360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.00000000 0.00000000 0.77212334 1 Ru Ru3 1 0.00000000 0.00000000 0.22787666 1 " MnZnZr2,agm003183161,0.6883001559279607,190.71357262373775,145.7809073092898,5.054320127358621,"# generated using pymatgen data_Zr2MnZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21239088 _cell_length_b 3.21239088 _cell_length_c 6.50739161 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MnZn _chemical_formula_sum 'Zr2 Mn1 Zn1' _cell_volume 67.15273598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.76740372 1 Zr Zr1 1 0.00000000 0.00000000 0.23259638 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000005 1 " MoPd2Ag,agm001133600,0.3150787420132009,233.932619925236,216.07280194531145,0.1668149038225896,"# generated using pymatgen data_AgMoPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75155691 _cell_length_b 2.75155691 _cell_length_c 7.96412008 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgMoPd2 _chemical_formula_sum 'Ag1 Mo1 Pd2' _cell_volume 60.29687415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.50000000 0.00000000 1 Mo Mo1 1 0.50000000 0.50000000 0.50000007 1 Pd Pd2 1 0.00000000 0.00000000 0.73873674 1 Pd Pd3 1 0.00000000 0.00000000 0.26126340 1 " Co2Re6Zr4,subst95019,0.5538005338909436,208.4852638709454,191.14224048474213,3.4629832378431487,"# generated using pymatgen data_Zr2CoRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12969523 _cell_length_b 5.12969523 _cell_length_c 8.52743520 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CoRe3 _chemical_formula_sum 'Zr4 Co2 Re6' _cell_volume 194.32657034 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43463984 1 Zr Zr1 1 0.66666600 0.33333300 0.56536016 1 Zr Zr2 1 0.66666700 0.33333300 0.93464084 1 Zr Zr3 1 0.33333400 0.66666700 0.06536016 1 Co Co4 1 -0.00000000 0.00000100 1.00000000 1 Co Co5 1 0.00000000 0.00000000 0.50000000 1 Re Re6 1 0.16780856 0.33561611 0.75000000 1 Re Re7 1 0.16780856 0.83219044 0.75000000 1 Re Re8 1 0.33561711 0.16780856 0.25000000 1 Re Re9 1 0.83219144 0.66438289 0.25000000 1 Re Re10 1 0.66438289 0.83219044 0.75000000 1 Re Re11 1 0.83219144 0.16780856 0.25000000 1 " VNbMoRu,agm001313466,0.2776746516981659,294.4099342198013,276.9664937007794,0.0589320244388378,"# generated using pymatgen data_NbVMoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36698199 _cell_length_b 4.36698199 _cell_length_c 4.36698199 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVMoRu _chemical_formula_sum 'Nb1 V1 Mo1 Ru1' _cell_volume 58.88832556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.50000000 1.50000000 -0.50000000 1 Mo Mo2 1 -0.75000000 2.25000000 -0.75000000 1 Ru Ru3 1 -0.25000000 0.75000000 -0.25000000 1 " V2NbAu,agm001229801,0.6408856475351731,225.2472096044639,184.2029933074305,5.267265922238491,"# generated using pymatgen data_NbV2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20011549 _cell_length_b 4.20011549 _cell_length_c 3.39357151 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV2Au _chemical_formula_sum 'Nb1 V2 Au1' _cell_volume 59.86589355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000012 1 V V1 1 0.50000000 0.00000000 0.00000000 1 V V2 1 0.00000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000012 1 " VMo2Ta,agm001146488,0.3458351957806559,275.9393985185069,240.2943395749417,0.3961966578045436,"# generated using pymatgen data_TaVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12518565 _cell_length_b 3.12518565 _cell_length_c 6.22634800 _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 60.81140453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 V V1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 0.76028546 1 Mo Mo3 1 0.00000000 0.00000000 0.23971439 1 " FeGaTcW,agm001362625,0.1752880674010967,265.43970857904645,243.04166998138265,1.169674260398377e-06,"# generated using pymatgen data_GaFeTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22444677 _cell_length_b 4.22444677 _cell_length_c 4.22444677 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaFeTcW _chemical_formula_sum 'Ga1 Fe1 Tc1 W1' _cell_volume 53.30826278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 -0.25000000 0.75000000 -0.25000000 1 " HLi2RhHg,agm001613963,0.235769396437637,642.2484648321529,258.0591612103674,0.0053548025734121,"# generated using pymatgen data_Li2HgHRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02560343 _cell_length_b 4.02560343 _cell_length_c 3.61170296 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HgHRh _chemical_formula_sum 'Li2 Hg1 H1 Rh1' _cell_volume 58.52939073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Hg Hg2 1 0.50000000 0.50000000 0.50000000 1 H H3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.50000000 1 " GeTaOs,agm001276690,0.7788540887471782,169.04056466434,146.2187053971319,6.761685769787105,"# generated using pymatgen data_TaGeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26935832 _cell_length_b 4.26935683 _cell_length_c 2.90432920 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGeOs _chemical_formula_sum 'Ta1 Ge1 Os1' _cell_volume 45.84600343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000029 1 Ge Ge1 1 0.66666672 0.33333345 0.00000000 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 " Al3FeNi2,agm003437853,0.2052132340779394,320.36187253046324,268.231154896303,0.0002925503242063,"# generated using pymatgen data_Al3FeNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88940757 _cell_length_b 2.88940757 _cell_length_c 8.34641206 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3FeNi2 _chemical_formula_sum 'Al3 Fe1 Ni2' _cell_volume 69.68149102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66121700 1 Al Al2 1 0.00000000 0.00000000 0.33878289 1 Fe Fe3 1 0.50000000 0.50000000 0.49999993 1 Ni Ni4 1 0.50000000 0.50000000 0.83580341 1 Ni Ni5 1 0.50000000 0.50000000 0.16419648 1 " Mg2RhAu,agm003273306,0.1758366147873775,226.2387360055409,137.93275613131948,7.652169898140072e-07,"# generated using pymatgen data_Mg2RhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23889419 _cell_length_b 3.23889419 _cell_length_c 6.01424433 _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 63.09204273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.76554471 1 Mg Mg1 1 0.00000000 0.00000000 0.23445529 1 Rh Rh2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.50000000 0.50000000 0.50000000 1 " V3RuRe2,agm003436322,0.4362244786087693,295.5811809470472,271.3920801591854,1.8344510573880364,"# generated using pymatgen data_V3Re2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99424710 _cell_length_b 2.99424710 _cell_length_c 8.99714962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Re2Ru _chemical_formula_sum 'V3 Re2 Ru1' _cell_volume 80.66408629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66938790 1 V V2 1 0.00000000 0.00000000 0.33061206 1 Re Re3 1 0.50000000 0.50000000 0.83167260 1 Re Re4 1 0.50000000 0.50000000 0.16832737 1 Ru Ru5 1 0.50000000 0.50000000 0.49999997 1 " NbRu4Y,subst1334588,1.177273962961185,162.02352385260656,134.4217987059502,12.753157532992033,"# generated using pymatgen data_YNbRu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15602624 _cell_length_b 5.15602624 _cell_length_c 5.15602624 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNbRu4 _chemical_formula_sum 'Y1 Nb1 Ru4' _cell_volume 96.92378357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.62486613 0.62486513 0.12540262 1 Ru Ru2 1 0.62486613 0.12540262 0.62486513 1 Ru Ru3 1 0.62486613 0.62486513 0.62486513 1 Ru Ru4 1 0.12540362 0.62486513 0.62486513 1 Nb Nb5 1 0.25000000 0.25000000 0.25000000 1 " Ti2MoHg,agm001116572,0.5018995423892599,246.07382724533144,199.08440812908805,2.513092105645934,"# generated using pymatgen data_Ti2HgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24107705 _cell_length_b 3.24107705 _cell_length_c 6.33187832 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2HgMo _chemical_formula_sum 'Ti2 Hg1 Mo1' _cell_volume 66.51372510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.77857618 1 Ti Ti1 1 0.00000000 0.00000000 0.22142382 1 Hg Hg2 1 0.50000000 0.50000000 0.50000000 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 " Be2NiRh,agm002646028,0.1428856328922704,428.50986998550354,304.31477585684945,1.7182238735364546e-13,"# generated using pymatgen data_Be2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78079944 _cell_length_b 3.78079944 _cell_length_c 3.78079944 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiRh _chemical_formula_sum 'Be2 Ni1 Rh1' _cell_volume 38.21518108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.50000000 1.50000000 -0.50000000 1 " HfNb3,subst1672389,2.1097132330534767,142.9149414498015,116.2384065440078,20.924087400194367,"# generated using pymatgen data_HfNb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31924967 _cell_length_b 4.70305213 _cell_length_c 4.70280000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb3 _chemical_formula_sum 'Hf1 Nb3' _cell_volume 73.41354966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.91662312 1 Nb Nb1 1 0.50000000 0.00000000 0.41663942 1 Nb Nb2 1 0.50000000 0.50000000 0.91670306 1 Hf Hf3 1 0.00000000 0.50000000 0.41670140 1 " CAlTi3,agm002428968,0.2825624585350552,359.04370990413423,270.860911595057,0.0704374249708816,"# generated using pymatgen data_Ti3AlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14100639 _cell_length_b 4.14100639 _cell_length_c 4.14100639 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AlC _chemical_formula_sum 'Ti3 Al1 C1' _cell_volume 71.00970408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 Al Al3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " Ga2RuPt,agm001205521,0.2950103071968332,188.996182788268,152.871128846579,0.0630424320019151,"# generated using pymatgen data_Ga2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19156822 _cell_length_b 4.19156822 _cell_length_c 3.16314181 _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 55.57401054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru2 1 0.50000000 0.50000000 0.50000013 1 Pt Pt3 1 0.00000000 0.00000000 0.50000013 1 " Co2Zr3Cd,agm002263314,0.8967811944828653,167.39017451452386,136.5834194344994,8.401449903506533,"# generated using pymatgen data_Zr3CdCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07005862 _cell_length_b 3.07005862 _cell_length_c 10.99930470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3CdCo2 _chemical_formula_sum 'Zr3 Cd1 Co2' _cell_volume 103.67130562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.70898415 1 Zr Zr2 1 0.00000000 0.00000000 0.29101599 1 Cd Cd3 1 0.50000000 0.50000000 0.50000006 1 Co Co4 1 0.50000000 0.50000000 0.85889077 1 Co Co5 1 0.50000000 0.50000000 0.14110937 1 " TiTc2,agm001851374,0.3649513574735408,297.7696346271805,278.7849064573993,0.6719995800839305,"# generated using pymatgen data_TiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09390600 _cell_length_b 5.09390600 _cell_length_c 5.09390600 _cell_angle_alpha 50.22583011 _cell_angle_beta 34.92705296 _cell_angle_gamma 34.92705296 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2 _chemical_formula_sum 'Ti1 Tc2' _cell_volume 43.11380411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.00000000 0.66757049 0.66757049 1 Tc Tc2 1 0.00000000 0.33242948 0.33242948 1 " Al5ZrRh2,agm002135883,0.2515372994578947,334.1639682576853,285.8746074340068,0.0166742101603014,"# generated using pymatgen data_ZrAl5Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.95645474 _cell_length_b 7.95645474 _cell_length_c 7.95645474 _cell_angle_alpha 42.35507730 _cell_angle_beta 29.60035143 _cell_angle_gamma 29.60035143 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Rh2 _chemical_formula_sum 'Zr1 Al5 Rh2' _cell_volume 122.59112306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.50000011 0.50000011 1 Al Al2 1 0.50000000 0.14453804 -0.35546196 1 Al Al3 1 -0.50000000 0.64453804 0.14453804 1 Al Al4 1 -0.50000000 0.85546207 0.35546207 1 Al Al5 1 0.50000000 0.35546207 -0.14453793 1 Rh Rh6 1 0.00000000 0.23915512 0.23915512 1 Rh Rh7 1 0.00000000 0.76084510 0.76084510 1 " C2TiNb,agm003187004,0.5156690724712878,582.6940273949273,447.8928442716623,6.287080348186345,"# generated using pymatgen data_TiNbC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35462546 _cell_length_b 5.35462500 _cell_length_c 5.35462546 _cell_angle_alpha 33.61908885 _cell_angle_beta 33.61906173 _cell_angle_gamma 33.61908885 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNbC2 _chemical_formula_sum 'Ti1 Nb1 C2' _cell_volume 41.92514560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.49999961 0.50000110 0.49999961 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.75214223 0.75214448 0.75214223 1 C C3 1 0.24785695 0.24785769 0.24785695 1 " Cl3AgCs,agm002142631,0.590242699724814,132.09072452529028,83.69367151001651,1.8804314602676455,"# generated using pymatgen data_CsAgCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07227520 _cell_length_b 5.07227520 _cell_length_c 5.07227520 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAgCl3 _chemical_formula_sum 'Cs1 Ag1 Cl3' _cell_volume 130.49937299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Ag Ag1 1 0.00000000 0.00000000 0.00000000 1 Cl Cl2 1 0.00000000 0.50000000 0.00000000 1 Cl Cl3 1 0.50000000 0.00000000 0.00000000 1 Cl Cl4 1 0.00000000 0.00000000 0.50000000 1 " CrRuRh,agm003159396,1.282833904121345,216.21657116624465,191.5900554259345,20.229059802035067,"# generated using pymatgen data_CrRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80962765 _cell_length_b 5.80962765 _cell_length_c 5.80962765 _cell_angle_alpha 37.48129570 _cell_angle_beta 26.26252761 _cell_angle_gamma 26.26252761 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRuRh _chemical_formula_sum 'Cr1 Ru1 Rh1' _cell_volume 38.33518004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00129871 0.00129871 1 Ru Ru1 1 0.00000000 0.65849060 0.65849060 1 Rh Rh2 1 0.00000000 0.34021086 0.34021086 1 " AlNb6Ta,agm003768104,0.729763782832048,217.53664014402528,196.63721846187727,7.830559835643021,"# generated using pymatgen data_TaNb6Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18846240 _cell_length_b 5.18846240 _cell_length_c 5.18846240 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb6Al _chemical_formula_sum 'Ta1 Nb6 Al1' _cell_volume 139.67414534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25209590 0.50000000 1 Nb Nb2 1 0.74790410 0.50000000 0.00000000 1 Nb Nb3 1 0.50000000 0.00000000 0.74790410 1 Nb Nb4 1 0.25209590 0.50000000 0.00000000 1 Nb Nb5 1 0.00000000 0.74790410 0.50000000 1 Nb Nb6 1 0.50000000 0.00000000 0.25209590 1 Al Al7 1 0.00000000 0.00000000 0.00000000 1 " InTc4Zr,subst234027,1.0611820990060108,203.91712944499463,183.51731102575985,14.87951638648222,"# generated using pymatgen data_ZrInTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18584100 _cell_length_b 5.18584100 _cell_length_c 5.18584100 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInTc4 _chemical_formula_sum 'Zr1 In1 Tc4' _cell_volume 98.61491264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.12273540 0.62575520 0.62575520 1 Tc Tc2 1 0.62575520 0.62575520 0.62575520 1 Tc Tc3 1 0.62575520 0.12273540 0.62575520 1 Tc Tc4 1 0.62575520 0.62575520 0.12273540 1 Zr Zr5 1 0.25000000 0.25000000 0.25000000 1 " ScNiZrTc,agm001357682,0.131623966897188,255.4106216596751,234.26295790186103,3.2212047864657654e-20,"# generated using pymatgen data_ZrScTcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50339069 _cell_length_b 4.50339069 _cell_length_c 4.50339069 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScTcNi _chemical_formula_sum 'Zr1 Sc1 Tc1 Ni1' _cell_volume 64.58086799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 Tc Tc2 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni3 1 -0.75000000 2.25000000 -0.75000000 1 " MoNbRu2,subst1766374,1.7854752774513107,143.80605469563463,33.35396243494157,5.229804312859206,"# generated using pymatgen data_NbMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83467987 _cell_length_b 2.83467987 _cell_length_c 7.42566136 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMoRu2 _chemical_formula_sum 'Nb1 Mo1 Ru2' _cell_volume 59.66823320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73752089 1 Ru Ru1 1 0.00000000 0.00000000 0.26247911 1 Mo Mo2 1 0.50000000 0.50000000 0.50000000 1 Nb Nb3 1 0.50000000 0.50000000 0.00000000 1 " V2TaOs,agm003638095,0.2150903091841161,309.35413575402976,266.860036081368,0.0009039610731109,"# generated using pymatgen data_TaV2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32099431 _cell_length_b 4.32099431 _cell_length_c 4.32099431 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV2Os _chemical_formula_sum 'Ta1 V2 Os1' _cell_volume 57.04743010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 V V1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 -0.25000000 0.75000000 -0.25000000 1 Os Os3 1 -0.50000000 1.50000000 -0.50000000 1 " TiMnNbMo,agm001294388,0.3831022289350895,288.6780245317354,259.70890194991625,0.8562869596388799,"# generated using pymatgen data_TiMnNbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35276596 _cell_length_b 4.35276596 _cell_length_c 4.35276596 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnNbMo _chemical_formula_sum 'Ti1 Mn1 Nb1 Mo1' _cell_volume 58.31509042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.25000000 0.25000000 0.25000000 1 Nb Nb2 1 0.00000000 0.00000000 1.00000000 1 Mo Mo3 1 0.75000000 0.75000000 0.75000000 1 " LiAlY2,agm003186206,0.3629245199054085,250.72292095797468,191.9053057216661,0.4462763409062325,"# generated using pymatgen data_LiY2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06438675 _cell_length_b 5.06438675 _cell_length_c 3.67593448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Al _chemical_formula_sum 'Li1 Y2 Al1' _cell_volume 94.28041607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000028 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 0.50000028 1 " CuRh2Pt3,agm003432643,0.3591210318101632,205.2446540898817,181.89916666207336,0.3930387766060846,"# generated using pymatgen data_CuPt3Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71982215 _cell_length_b 2.71982215 _cell_length_c 11.29186115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPt3Rh2 _chemical_formula_sum 'Cu1 Pt3 Rh2' _cell_volume 83.53078110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.49999995 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 0.66006627 1 Pt Pt3 1 0.00000000 0.00000000 0.33993366 1 Rh Rh4 1 0.50000000 0.50000000 0.83091439 1 Rh Rh5 1 0.50000000 0.50000000 0.16908551 1 " MgZnRh2,agm002221461,0.3359379192748372,175.49339693095652,138.45825986616782,0.1829884381862007,"# generated using pymatgen data_MgZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03401001 _cell_length_b 3.03401001 _cell_length_c 6.05489489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnRh2 _chemical_formula_sum 'Mg1 Zn1 Rh2' _cell_volume 55.73661966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999990 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.50000000 0.50000000 0.23539726 1 Rh Rh3 1 0.50000000 0.50000000 0.76460254 1 " TcRh2Pt,agm003192918,0.4953243010447007,243.7957558059288,229.57623605548744,2.7410110065345688,"# generated using pymatgen data_TcPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68904150 _cell_length_b 2.68904150 _cell_length_c 7.72957719 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPtRh2 _chemical_formula_sum 'Tc1 Pt1 Rh2' _cell_volume 55.89214134 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.50000000 0.50000000 0.49999997 1 Rh Rh2 1 0.00000000 0.00000000 0.76089238 1 Rh Rh3 1 0.00000000 0.00000000 0.23910755 1 " ZnZrRuRh,agm001310970,0.3469502716333812,213.2978644955286,191.34599104905504,0.3230192641738432,"# generated using pymatgen data_ZrZnRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39851904 _cell_length_b 4.39851904 _cell_length_c 4.39851904 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnRuRh _chemical_formula_sum 'Zr1 Zn1 Ru1 Rh1' _cell_volume 60.17338316 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ru Ru2 1 -0.25000000 0.75000000 -0.25000000 1 Rh Rh3 1 -0.75000000 2.25000000 -0.75000000 1 " TiVCr4,agm001186393,0.3826032066036323,343.15987141644445,317.46617541320984,1.0379667925444498,"# generated using pymatgen data_TiVCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73957164 _cell_length_b 4.73957164 _cell_length_c 4.73957164 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVCr4 _chemical_formula_sum 'Ti1 V1 Cr4' _cell_volume 75.28392919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 -0.75000000 2.25000000 -0.75000000 1 Cr Cr2 1 -0.87454580 1.62484860 -0.37515140 1 Cr Cr3 1 -0.37515140 1.12545420 -0.37515140 1 Cr Cr4 1 -0.37515140 1.62484860 -0.87454580 1 Cr Cr5 1 -0.37515140 1.62484860 -0.37515140 1 " Cr2NiRu,agm003177050,0.5050417303845459,289.6852583453904,265.89281958794527,3.432623300778024,"# generated using pymatgen data_Cr2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39048103 _cell_length_b 4.39048103 _cell_length_c 4.39048103 _cell_angle_alpha 70.71188424 _cell_angle_beta 48.30545149 _cell_angle_gamma 48.30545149 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2NiRu _chemical_formula_sum 'Cr2 Ni1 Ru1' _cell_volume 46.22398391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999990 0.24999990 1 Cr Cr1 1 0.50000000 0.24999990 -0.25000010 1 Ni Ni2 1 0.00000000 0.49999980 0.49999980 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " V3Os,agm001829204,0.2451444936755875,352.5007272615621,320.5598564572308,0.012643426302679,"# generated using pymatgen data_V3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20077960 _cell_length_b 4.20077960 _cell_length_c 2.95509302 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Os _chemical_formula_sum 'V3 Os1' _cell_volume 52.14719466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 1 V V2 1 0.50000000 0.00000000 0.50000000 1 Os Os3 1 0.50000000 0.50000000 0.00000000 1 " VMn2Nb,agm001100350,0.1870851916072097,339.18200378091467,314.66766859311275,2.0786469365550635e-05,"# generated using pymatgen data_Mn2NbV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15529780 _cell_length_b 4.15529780 _cell_length_c 4.15529780 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2NbV _chemical_formula_sum 'Mn2 Nb1 V1' _cell_volume 50.73310742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb2 1 -0.50000000 1.50000000 -0.50000000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 " ScHfOs2,agm001145283,0.244609629172452,229.80795046139724,201.1316115680617,0.0076664945367923,"# generated using pymatgen data_HfScOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20232911 _cell_length_b 3.20232911 _cell_length_c 6.39921745 _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 65.62340996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999995 1 Os Os2 1 0.00000000 0.00000000 0.75256050 1 Os Os3 1 0.00000000 0.00000000 0.24743940 1 " Ti2MnPd,agm001116336,0.4800340649185312,265.5007287373867,211.2370915146426,2.2204438446976806,"# generated using pymatgen data_Ti2MnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98041388 _cell_length_b 2.98041388 _cell_length_c 6.25816279 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnPd _chemical_formula_sum 'Ti2 Mn1 Pd1' _cell_volume 55.59042713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.77549690 1 Ti Ti1 1 0.00000000 0.00000000 0.22450300 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.49999995 1 " OCa3Tl,agm002231179,0.2958419348883943,245.37937857496328,178.3314320277678,0.0757135357994805,"# generated using pymatgen data_Ca3TlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81391977 _cell_length_b 4.81391977 _cell_length_c 4.81391977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3TlO _chemical_formula_sum 'Ca3 Tl1 O1' _cell_volume 111.55692753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 O O4 1 0.50000000 0.50000000 0.50000000 1 " NZrHf3,agm002539344,0.4706736414324003,216.89174471533488,160.24165721891478,1.5481212271078153,"# generated using pymatgen data_Hf3ZrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47016414 _cell_length_b 4.47016414 _cell_length_c 4.47016414 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3ZrN _chemical_formula_sum 'Hf3 Zr1 N1' _cell_volume 89.32446244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 N N4 1 0.00000000 0.00000000 0.00000000 1 " MgAl3,agm002160147,0.3887757483529973,309.5213838469997,276.93482433520427,0.9986790563193968,"# generated using pymatgen data_MgAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11082742 _cell_length_b 4.11082742 _cell_length_c 4.11082742 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl3 _chemical_formula_sum 'Mg1 Al3' _cell_volume 69.46846984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.00000000 0.50000000 1 " NbTa2W,agm001146170,0.6240566549838883,206.65264173436609,178.86146776425113,4.733466812474061,"# generated using pymatgen data_Ta2NbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23031094 _cell_length_b 3.23031094 _cell_length_c 6.51830231 _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 68.01788984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75686293 1 Ta Ta1 1 0.00000000 0.00000000 0.24313727 1 Nb Nb2 1 0.50000000 0.50000000 0.50000010 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " Nb2WOs,agm001216907,0.2845976196231766,251.5773559739944,231.57424779661383,0.0651592716486157,"# generated using pymatgen data_Nb2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50510571 _cell_length_b 4.50510571 _cell_length_c 3.16931934 _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 64.32443402 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os2 1 0.50000000 0.50000000 0.49999972 1 W W3 1 0.00000000 0.00000000 0.49999972 1 " Y2La,agm003161406,0.7074163276454151,124.4005877825987,112.30868624743673,4.149847652035383,"# generated using pymatgen data_LaY2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57161225 _cell_length_b 3.57161100 _cell_length_c 8.70743350 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2 _chemical_formula_sum 'La1 Y2' _cell_volume 96.19426982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.66666672 0.33333345 0.66289256 1 Y Y2 1 0.33333351 0.66666701 0.33710756 1 " Mo2RuOs,agm003183237,0.9017632062268114,212.43853077090623,194.92020204808816,12.033964465135725,"# generated using pymatgen data_Mo2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88776970 _cell_length_b 3.88776970 _cell_length_c 3.83604292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2OsRu _chemical_formula_sum 'Mo2 Os1 Ru1' _cell_volume 57.98084212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os2 1 0.50000000 0.50000000 0.50000010 1 Ru Ru3 1 0.00000000 0.00000000 0.50000010 1 " CoNbRu,agm002057083,0.3127414662021173,264.8553637855038,240.7350294820618,0.1738605959380714,"# generated using pymatgen data_NbCoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19855812 _cell_length_b 4.19855665 _cell_length_c 5.27746580 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoRu _chemical_formula_sum 'Nb2 Co2 Ru2' _cell_volume 80.56681495 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.24999996 1 Nb Nb1 1 0.66666672 0.33333345 0.74999988 1 Co Co2 1 0.33333351 0.66666701 0.74999988 1 Co Co3 1 0.66666672 0.33333345 0.24999996 1 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 Ru Ru5 1 0.00000000 0.00000000 0.49999992 1 " Si2Co2Hf,agm002945489,0.2227669206955137,345.0375579508105,249.1312096429912,0.0017834542392565,"# generated using pymatgen data_Hf(CoSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43615716 _cell_length_b 5.43615716 _cell_length_c 5.43615716 _cell_angle_alpha 57.32135296 _cell_angle_beta 39.64940355 _cell_angle_gamma 39.64940355 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(CoSi)2 _chemical_formula_sum 'Hf1 Co2 Si2' _cell_volume 64.85419790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Si Si3 1 0.00000000 0.62132872 0.62132872 1 Si Si4 1 0.00000000 0.37867139 0.37867139 1 " Ti2PdRe,agm001116337,0.3596249571184499,254.47537161310845,205.8897746391732,0.4495666381034546,"# generated using pymatgen data_Ti2RePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12019869 _cell_length_b 3.12019869 _cell_length_c 6.14320630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2RePd _chemical_formula_sum 'Ti2 Re1 Pd1' _cell_volume 59.80804405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.76194217 1 Ti Ti1 1 0.00000000 0.00000000 0.23805798 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Pd Pd3 1 0.50000000 0.50000000 0.50000005 1 " ZrNbMo2,agm002753720,0.7107930259466705,214.78036293289432,184.82469745078,6.921820231044225,"# generated using pymatgen data_ZrNbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59028650 _cell_length_b 4.59028650 _cell_length_c 4.59028650 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbMo2 _chemical_formula_sum 'Zr1 Nb1 Mo2' _cell_volume 68.39185435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.50000000 0.50000000 1 Mo Mo2 1 0.75000000 0.75000000 0.75000000 1 Mo Mo3 1 0.25000000 0.25000000 0.25000000 1 " SiTi2Nb,agm001225112,0.4578411300051515,288.88882884449885,261.16402661544794,2.223220059203811,"# generated using pymatgen data_Ti2NbSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20007844 _cell_length_b 4.20007844 _cell_length_c 3.47634613 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbSi _chemical_formula_sum 'Ti2 Nb1 Si1' _cell_volume 61.32503638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 0.50000012 1 Si Si3 1 0.00000000 0.00000000 0.50000012 1 " Hf2ReOs,agm001208595,0.2630765766793538,203.88180152625185,195.08242218904977,0.0212420525521061,"# generated using pymatgen data_Hf2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57300497 _cell_length_b 4.57300497 _cell_length_c 3.22286184 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ReOs _chemical_formula_sum 'Hf2 Re1 Os1' _cell_volume 67.39769351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 0.00000000 0.50000028 1 Os Os3 1 0.50000000 0.50000000 0.50000028 1 " Ti2MnAg,agm001115573,0.6639731015916988,240.15622709874253,186.6558306816406,5.8879147303813895,"# generated using pymatgen data_Ti2MnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91642207 _cell_length_b 2.91642207 _cell_length_c 6.94442091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnAg _chemical_formula_sum 'Ti2 Mn1 Ag1' _cell_volume 59.06589484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.79510697 1 Ti Ti1 1 0.00000000 0.00000000 0.20489307 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 " ScNi2Y,agm003183689,0.3903659800610741,167.96123543471234,140.21794705891094,0.5185603141174489,"# generated using pymatgen data_YScNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24784999 _cell_length_b 3.24784999 _cell_length_c 6.53642152 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScNi2 _chemical_formula_sum 'Y1 Sc1 Ni2' _cell_volume 68.94963548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000000 0.50000000 0.49999995 1 Ni Ni2 1 0.00000000 0.00000000 0.27741166 1 Ni Ni3 1 0.00000000 0.00000000 0.72258829 1 " Cr4IrW,subst519063,0.7592296670323619,305.0159543029601,265.80886173594445,11.613420283715715,"# generated using pymatgen data_Cr4IrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71106452 _cell_length_b 4.71106452 _cell_length_c 4.71106452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4IrW _chemical_formula_sum 'Cr4 Ir1 W1' _cell_volume 73.93365186 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12066691 0.62644470 0.62644470 1 Cr Cr1 1 0.62644470 0.62644470 0.62644470 1 Cr Cr2 1 0.62644470 0.12066691 0.62644470 1 Cr Cr3 1 0.62644470 0.62644470 0.12066691 1 Ir Ir4 1 0.25000000 0.25000000 0.25000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " CTi2Cd,agm003263119,0.2870547180772005,400.72642839564463,252.6714245296025,0.0782177056651293,"# generated using pymatgen data_Ti2CdC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06400589 _cell_length_b 3.06400482 _cell_length_c 14.31569120 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CdC _chemical_formula_sum 'Ti4 Cd2 C2' _cell_volume 116.39168141 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.57848590 1 Ti Ti1 1 0.33333351 0.66666701 0.42151410 1 Ti Ti2 1 0.33333351 0.66666701 0.07848590 1 Ti Ti3 1 0.66666672 0.33333345 0.92151410 1 Cd Cd4 1 0.66666672 0.33333345 0.25000000 1 Cd Cd5 1 0.33333351 0.66666701 0.75000000 1 C C6 1 0.00000000 0.00000000 0.50000000 1 C C7 1 0.00000000 0.00000000 0.00000000 1 " BRe,agm002138007,0.2358073080738638,571.8756125808388,396.3044261225136,0.0082449460428515,"# generated using pymatgen data_ReB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87882032 _cell_length_b 2.87881932 _cell_length_c 2.91739364 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReB _chemical_formula_sum 'Re1 B1' _cell_volume 20.93893461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.66666672 0.33333345 0.49999990 1 " BNi2,agm003201490,0.1944053952818331,413.2454725065402,326.65636378738697,7.698305331854883e-05,"# generated using pymatgen data_Ni2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06592813 _cell_length_b 4.06592813 _cell_length_c 4.06592813 _cell_angle_alpha 117.39463584 _cell_angle_beta 74.33920420 _cell_angle_gamma 74.33920420 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2B _chemical_formula_sum 'Ni4 B2' _cell_volume 50.99194947 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.66947630 -0.16947630 1 Ni Ni1 1 0.50000000 0.33052382 0.16947642 1 Ni Ni2 1 0.16104740 0.16947630 -0.33052370 1 Ni Ni3 1 -0.16104740 0.83052382 0.33052382 1 B B4 1 0.00000000 0.75000012 0.75000012 1 B B5 1 0.00000000 0.25000000 0.25000000 1 " B4ZrNb,agm003201680,0.3279363844482474,648.9874852291051,501.9566421205666,0.5465331935709938,"# generated using pymatgen data_ZrNbB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12981701 _cell_length_b 3.12981592 _cell_length_c 6.76796951 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbB4 _chemical_formula_sum 'Zr1 Nb1 B4' _cell_volume 57.41517809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000005 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.66666672 0.33333345 0.75817467 1 B B3 1 0.66666672 0.33333345 0.24182542 1 B B4 1 0.33333351 0.66666701 0.75817467 1 B B5 1 0.33333351 0.66666701 0.24182542 1 " Hf4Mn2Re6,subst485128,0.7069783081777128,217.5595008530312,192.63581429926683,7.112455784932416,"# generated using pymatgen data_Hf2MnRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16792211 _cell_length_b 5.16792211 _cell_length_c 8.34712978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MnRe3 _chemical_formula_sum 'Hf4 Mn2 Re6' _cell_volume 193.06329578 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43781643 1 Hf Hf1 1 0.66666700 0.33333300 0.56218357 1 Hf Hf2 1 0.66666700 0.33333300 0.93781643 1 Hf Hf3 1 0.33333300 0.66666700 0.06218357 1 Mn Mn4 1 0.00000100 0.00000000 0.50000000 1 Mn Mn5 1 1.00000000 0.00000000 0.00000000 1 Re Re6 1 0.83129698 0.16870202 0.25000000 1 Re Re7 1 0.83129798 0.66259496 0.25000000 1 Re Re8 1 0.33740404 0.16870202 0.25000000 1 Re Re9 1 0.16870202 0.83129698 0.75000000 1 Re Re10 1 0.16870202 0.33740404 0.75000000 1 Re Re11 1 0.66259496 0.83129798 0.75000000 1 " NbTa,agm001191646,1.1560209087059845,179.31056555158352,154.7370149326567,14.266443760228114,"# generated using pymatgen data_TaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27773421 _cell_length_b 3.27773421 _cell_length_c 3.27773421 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb _chemical_formula_sum 'Ta1 Nb1' _cell_volume 35.21447375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 " ZrTa,agm003165874,1.0360362276432868,165.1334707336694,148.19429584991914,11.582046030937558,"# generated using pymatgen data_ZrTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33231037 _cell_length_b 3.33231037 _cell_length_c 7.15431709 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTa _chemical_formula_sum 'Zr2 Ta2' _cell_volume 79.44362908 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.35625738 1 Zr Zr1 1 0.00000000 0.50000000 0.64374281 1 Ta Ta2 1 0.50000000 0.00000000 0.89807723 1 Ta Ta3 1 0.00000000 0.50000000 0.10192300 1 " N4Mg2ZnRe,agm004852952,0.2339196566960533,508.3998744723917,297.45682222505167,0.005376145476378,"# generated using pymatgen data_Mg2ZnReN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55751191 _cell_length_b 5.55751191 _cell_length_c 5.55751191 _cell_angle_alpha 74.60174545 _cell_angle_beta 50.74570523 _cell_angle_gamma 50.74570523 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ZnReN4 _chemical_formula_sum 'Mg2 Zn1 Re1 N4' _cell_volume 100.28543376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.74999978 0.24999978 1 Mg Mg1 1 0.50000000 0.24999978 0.74999978 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 0.00000000 0.49999984 0.49999984 1 N N4 1 0.53503040 0.62096830 0.62096830 1 N N5 1 0.00000000 0.37903133 0.84400093 1 N N6 1 0.00000000 0.84400093 0.37903133 1 N N7 1 0.46496960 0.15599880 0.15599880 1 " V2TaW,agm001146174,0.6969881754242438,254.4909126642876,198.92874291045177,7.1161793270571,"# generated using pymatgen data_TaV2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07947903 _cell_length_b 3.07947903 _cell_length_c 6.21129380 _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 58.90288608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 V V1 1 0.00000000 0.00000000 0.75925741 1 V V2 1 0.00000000 0.00000000 0.24074254 1 W W3 1 0.50000000 0.50000000 0.00000000 1 " HGaTa,agm001277188,0.5481477019922815,432.1463740290849,142.87280952869122,2.5106632843691785,"# generated using pymatgen data_TaGaH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12376746 _cell_length_b 3.12376637 _cell_length_c 4.22627307 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaH _chemical_formula_sum 'Ta1 Ga1 H1' _cell_volume 35.71456591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.21534169 1 Ga Ga1 1 0.33333351 0.66666701 0.70236995 1 H H2 1 0.00000000 0.00000000 0.08228844 1 " GaNbTcOs,agm001363454,0.3143770893236852,228.18145213239,201.63497453574251,0.152654639102303,"# generated using pymatgen data_NbGaTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37346512 _cell_length_b 4.37346512 _cell_length_c 4.37346512 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaTcOs _chemical_formula_sum 'Nb1 Ga1 Tc1 Os1' _cell_volume 59.15098807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 " Ti2ReOs,agm001228373,0.2951232106103262,291.8111644701379,253.2600827964062,0.1048093124912331,"# generated using pymatgen data_Ti2ReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34874443 _cell_length_b 4.34874443 _cell_length_c 3.06472980 _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 57.95887707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.50000028 1 Os Os3 1 0.50000000 0.50000000 0.50000028 1 " CZr2,agm003161181,0.2826172451496291,407.565742007512,291.7612993672917,0.0760501521688102,"# generated using pymatgen data_Zr2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65411232 _cell_length_b 5.65411230 _cell_length_c 5.65411232 _cell_angle_alpha 33.96920176 _cell_angle_beta 33.96925470 _cell_angle_gamma 33.96920176 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2C _chemical_formula_sum 'Zr2 C1' _cell_volume 50.29944063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.74510738 0.74510517 0.74510738 1 Zr Zr1 1 0.25489414 0.25489339 0.25489414 1 C C2 1 0.00000000 0.00000000 0.00000000 1 " Ti2InHg,agm001116782,0.2920611225701437,242.0920117236166,203.3773795647465,0.0755927567188164,"# generated using pymatgen data_Ti2InHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94294337 _cell_length_b 2.94294337 _cell_length_c 8.35225575 _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 72.33818289 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.74740002 1 Ti Ti1 1 0.00000000 0.00000000 0.25260008 1 In In2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000004 1 " Si2Fe2Y,agm002946156,0.2331895613750662,340.5158903687424,280.968423850202,0.0048004608189009,"# generated using pymatgen data_Y(FeSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47214151 _cell_length_b 5.47214151 _cell_length_c 5.47214151 _cell_angle_alpha 60.74519810 _cell_angle_beta 41.89694264 _cell_angle_gamma 41.89694264 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(FeSi)2 _chemical_formula_sum 'Y1 Fe2 Si2' _cell_volume 72.28368994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75000000 0.25000000 1 Fe Fe2 1 0.50000000 0.25000000 -0.25000000 1 Si Si3 1 0.00000000 0.63406531 0.63406531 1 Si Si4 1 0.00000000 0.36593465 0.36593465 1 " Mn4TcW,agm003195952,0.5456393454156778,314.8517519965511,277.21530429083424,4.774718585940303,"# generated using pymatgen data_Mn4TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63971668 _cell_length_b 4.63971668 _cell_length_c 4.63971668 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4TcW _chemical_formula_sum 'Mn4 Tc1 W1' _cell_volume 70.62515071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.37477180 1.12431540 -0.37477180 1 Mn Mn1 1 -0.37477180 1.62522820 -0.37477180 1 Mn Mn2 1 -0.37477180 1.62522820 -0.87568460 1 Mn Mn3 1 -0.87568460 1.62522820 -0.37477180 1 Tc Tc4 1 -0.75000000 2.25000000 -0.75000000 1 W W5 1 0.00000000 0.00000000 0.00000000 1 " Nb2MoW,agm002166656,0.2949466211590766,263.84271202568,238.9062200083821,0.098238659988455,"# generated using pymatgen data_Nb2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52609734 _cell_length_b 4.52609734 _cell_length_c 4.52609734 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2MoW _chemical_formula_sum 'Nb2 Mo1 W1' _cell_volume 65.56267609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Mo Mo2 1 -0.50000000 1.50000000 -0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 " Nb2W2Zr2,subst2158593,0.3538566077331833,215.41297951026084,189.6786641960917,0.3694834467589635,"# generated using pymatgen data_ZrNbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42546800 _cell_length_b 5.42546799 _cell_length_c 5.42546786 _cell_angle_alpha 89.91786936 _cell_angle_beta 120.68820542 _cell_angle_gamma 119.41077164 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbW _chemical_formula_sum 'Zr2 Nb2 W2' _cell_volume 112.82453611 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.12633098 0.87633099 1 Zr Zr1 1 0.75000001 0.87366902 0.12366901 1 Nb Nb2 1 0.00000000 0.50000000 0.50000000 1 Nb Nb3 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 " HGeTa,agm001276662,0.2161483110993297,538.1224136747776,276.9172514347532,0.0010470848214536,"# generated using pymatgen data_TaGeH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42843965 _cell_length_b 3.42843845 _cell_length_c 3.53186881 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGeH _chemical_formula_sum 'Ta1 Ge1 H1' _cell_volume 35.95241026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.00000000 1 Ge Ge1 1 0.33333351 0.66666701 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 " TcRu2W,agm004025026,0.744882987115193,221.74503670881805,205.5742853510163,8.577158938667687,"# generated using pymatgen data_TcRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72130600 _cell_length_b 4.72130600 _cell_length_c 4.72130600 _cell_angle_alpha 69.85583643 _cell_angle_beta 47.76355076 _cell_angle_gamma 47.76355076 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRu2W _chemical_formula_sum 'Tc1 Ru2 W1' _cell_volume 56.56957785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00000000 0.50000015 0.50000015 1 Ru Ru2 1 0.50000000 0.25000010 0.75000010 1 W W3 1 0.50000000 0.75000010 0.25000010 1 " CTi3Zn,agm002432292,0.2930875320140486,356.4330831443232,266.74115056830334,0.1028805805905399,"# generated using pymatgen data_Ti3ZnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12145382 _cell_length_b 4.12145382 _cell_length_c 4.12145382 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3ZnC _chemical_formula_sum 'Ti3 Zn1 C1' _cell_volume 70.00858749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 C C4 1 0.00000000 0.00000000 0.00000000 1 " RuW2Pt,agm003186685,0.3710199834939376,216.79697084033447,201.89390814580227,0.5429102789397701,"# generated using pymatgen data_RuPtW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77597559 _cell_length_b 4.77597559 _cell_length_c 4.77597559 _cell_angle_alpha 70.28368299 _cell_angle_beta 48.03460233 _cell_angle_gamma 48.03460233 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPtW2 _chemical_formula_sum 'Ru1 Pt1 W2' _cell_volume 59.02981928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50000000 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 " Cr2Re6Zr4,subst485213,0.7797409101813102,220.97147612647672,193.2694259494828,8.955415240300042,"# generated using pymatgen data_Zr2CrRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23304923 _cell_length_b 5.23304923 _cell_length_c 8.36645290 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CrRe3 _chemical_formula_sum 'Zr4 Cr2 Re6' _cell_volume 198.41826269 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43821272 1 Zr Zr1 1 0.66666700 0.33333300 0.56178728 1 Zr Zr2 1 0.66666700 0.33333300 0.93821272 1 Zr Zr3 1 0.33333300 0.66666700 0.06178728 1 Cr Cr4 1 1.00000000 1.00000000 0.50000000 1 Cr Cr5 1 1.00000000 1.00000000 1.00000000 1 Re Re6 1 0.83157322 0.16842578 0.25000000 1 Re Re7 1 0.83157422 0.66314744 0.25000000 1 Re Re8 1 0.33685256 0.16842578 0.25000000 1 Re Re9 1 0.16842578 0.83157322 0.75000000 1 Re Re10 1 0.16842678 0.33685256 0.75000000 1 Re Re11 1 0.66314844 0.83157422 0.75000000 1 " HScNiRh2,agm001618833,0.3741726195513129,393.0664804747904,261.1808494834506,0.7437964628090359,"# generated using pymatgen data_ScNiHRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92710503 _cell_length_b 3.92710503 _cell_length_c 3.71197429 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiHRh2 _chemical_formula_sum 'Sc1 Ni1 H1 Rh2' _cell_volume 57.24663871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999979 1 Ni Ni1 1 0.00000000 0.00000000 0.49999979 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 " AlZrRu2,agm002327233,0.3405941776216368,256.81545027857254,229.213696713136,0.3367433208165062,"# generated using pymatgen data_ZrAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39969398 _cell_length_b 4.39969398 _cell_length_c 4.39969398 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlRu2 _chemical_formula_sum 'Zr1 Al1 Ru2' _cell_volume 60.22161691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 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 " ZnNbRu2,agm001121293,0.3399810739355803,226.3914356983969,203.06476465874456,0.2942228181798685,"# generated using pymatgen data_NbZnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11837779 _cell_length_b 3.11837779 _cell_length_c 5.89543353 _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 57.32884656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000011 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.75650773 1 Ru Ru3 1 0.00000000 0.00000000 0.24349248 1 " CuZr2Nb,agm001130246,0.8086240038332888,186.5628572136298,163.53954346725791,8.186408767508581,"# generated using pymatgen data_Zr2NbCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38350562 _cell_length_b 3.38350562 _cell_length_c 6.33916696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbCu _chemical_formula_sum 'Zr2 Nb1 Cu1' _cell_volume 72.57148259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75495887 1 Zr Zr1 1 0.00000000 0.00000000 0.24504139 1 Nb Nb2 1 0.50000000 0.50000000 0.50000011 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 " H2RhPd,agm001945865,0.5177349194732987,534.3934848130135,309.3056798439338,4.417240637179719,"# generated using pymatgen data_H2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97068375 _cell_length_b 4.97068293 _cell_length_c 4.97068375 _cell_angle_alpha 33.25579739 _cell_angle_beta 33.25579451 _cell_angle_gamma 33.25579739 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2PdRh _chemical_formula_sum 'H2 Pd1 Rh1' _cell_volume 32.88036143 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73677148 0.73677371 0.73677148 1 H H1 1 0.26322727 0.26322807 0.26322727 1 Pd Pd2 1 0.49999939 0.50000090 0.49999939 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " LiSiNiOs,agm001305863,0.1911682515302014,338.3176092518312,233.51707157147163,3.223303559665409e-05,"# generated using pymatgen data_LiSiNiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98056622 _cell_length_b 3.98056622 _cell_length_c 3.98056622 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiNiOs _chemical_formula_sum 'Li1 Si1 Ni1 Os1' _cell_volume 44.59842918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 -0.75000000 2.25000000 -0.75000000 1 Si Si1 1 -0.25000000 0.75000000 -0.25000000 1 Ni Ni2 1 -0.50000000 1.50000000 -0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " Co2Cr6,subst517604,1.0342591672352628,262.931054209364,226.51970053037525,17.710421365405853,"# generated using pymatgen data_Cr3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43303652 _cell_length_b 4.43303652 _cell_length_c 4.43303652 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Co _chemical_formula_sum 'Cr6 Co2' _cell_volume 87.11720390 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co6 1 0.00000000 0.00000000 0.00000000 1 Co Co7 1 0.50000000 0.50000000 0.50000000 1 " MgAlPt2,agm003186208,0.2233359394165905,220.33582327446655,143.40943075928706,0.0010810634047712,"# generated using pymatgen data_MgAlPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56639123 _cell_length_b 4.56639123 _cell_length_c 4.56639123 _cell_angle_alpha 77.98582786 _cell_angle_beta 52.83756060 _cell_angle_gamma 52.83756060 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlPt2 _chemical_formula_sum 'Mg1 Al1 Pt2' _cell_volume 58.60118053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000011 0.50000011 1 Pt Pt2 1 0.50000000 0.75000017 0.25000017 1 Pt Pt3 1 0.50000000 0.25000017 0.75000017 1 " HfMo2Ti,subst914677,1.4279808494390902,180.137021289592,146.13790105003335,17.737414097963313,"# generated using pymatgen data_HfTiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53566258 _cell_length_b 4.53566258 _cell_length_c 4.53566258 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiMo2 _chemical_formula_sum 'Hf1 Ti1 Mo2' _cell_volume 65.97922637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.25000000 0.25000000 0.25000000 1 Mo Mo1 1 0.75000000 0.75000000 0.75000000 1 Hf Hf2 1 0.50000000 0.50000000 0.50000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 " Sc2RuOs,agm002184073,0.4908001003957568,222.07738486451132,188.47914545755785,2.1719299780774244,"# generated using pymatgen data_Sc2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48939692 _cell_length_b 4.48939692 _cell_length_c 4.48939692 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2OsRu _chemical_formula_sum 'Sc2 Os1 Ru1' _cell_volume 63.98070418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Os Os2 1 -0.50000000 1.50000000 -0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 " LiN4Ti2Ta,agm004811166,0.6182049281445657,506.0341600669078,388.1738651648456,10.020166359203904,"# generated using pymatgen data_LiTa(TiN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18517052 _cell_length_b 5.18517052 _cell_length_c 5.18517052 _cell_angle_alpha 69.51607323 _cell_angle_beta 47.54800074 _cell_angle_gamma 47.54800074 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTa(TiN2)2 _chemical_formula_sum 'Li1 Ta1 Ti2 N4' _cell_volume 74.45304647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 0.50000000 0.75000005 0.25000005 1 Ti Ti3 1 0.50000000 0.25000005 0.75000005 1 N N4 1 0.50000000 0.50000005 1.00000005 1 N N5 1 0.50000000 0.00000005 0.50000005 1 N N6 1 0.00000000 0.25021831 0.25021831 1 N N7 1 0.00000000 0.74978174 0.74978174 1 " Ti6GePd,agm003762067,0.4956588950343176,268.88884674469966,243.58561932621987,2.9186560619399367,"# generated using pymatgen data_Ti6GePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98648499 _cell_length_b 4.98648499 _cell_length_c 4.98648499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6GePd _chemical_formula_sum 'Ti6 Ge1 Pd1' _cell_volume 123.98911157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.24704450 1 Ti Ti1 1 0.75295550 0.00000000 0.50000000 1 Ti Ti2 1 0.50000000 0.24704450 0.00000000 1 Ti Ti3 1 0.24704450 0.00000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.75295550 1 Ti Ti5 1 0.50000000 0.75295550 0.00000000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 " LiScRhPt,agm001301128,0.1738882464659991,234.78344735927757,161.10830439587846,5.348783696414494e-07,"# generated using pymatgen data_LiScPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35566440 _cell_length_b 4.35566440 _cell_length_c 4.35566440 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScPtRh _chemical_formula_sum 'Li1 Sc1 Pt1 Rh1' _cell_volume 58.43166120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.75000000 2.25000000 -0.75000000 1 Pt Pt2 1 -0.50000000 1.50000000 -0.50000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " BeRu2Os,agm003172755,0.6365198017826927,255.06961342239103,197.53505779850133,5.547153941403505,"# generated using pymatgen data_BeOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74126970 _cell_length_b 2.74126970 _cell_length_c 6.41822522 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeOsRu2 _chemical_formula_sum 'Be1 Os1 Ru2' _cell_volume 48.23013590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.50000000 0.00000000 1 Os Os1 1 0.50000000 0.50000000 0.50000004 1 Ru Ru2 1 0.00000000 0.00000000 0.78111311 1 Ru Ru3 1 0.00000000 0.00000000 0.21888702 1 " AlScRuPd,agm005182267,0.1197252381929924,301.00369418473,234.8735061974791,1.5243440985341373e-39,"# generated using pymatgen data_ScAlPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20878348 _cell_length_b 4.26756330 _cell_length_c 4.34465433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlPdRu _chemical_formula_sum 'Sc1 Al1 Pd1 Ru1' _cell_volume 59.49433486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000015 0.50000007 1 Pd Pd2 1 0.50000000 0.00000000 0.50000007 1 Ru Ru3 1 0.50000000 0.50000015 0.00000000 1 " GaZrNb,agm003603268,0.5851831102259168,211.86603306904843,175.7359380001528,3.8287974202935096,"# generated using pymatgen data_ZrNbGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82238086 _cell_length_b 3.82238086 _cell_length_c 7.56588306 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbGa _chemical_formula_sum 'Zr2 Nb2 Ga2' _cell_volume 110.54205646 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.85964557 1 Zr Zr1 1 0.50000000 0.00000000 0.14035428 1 Nb Nb2 1 0.50000000 0.50000000 0.49999995 1 Nb Nb3 1 0.00000000 0.00000000 0.49999995 1 Ga Ga4 1 0.00000000 0.50000000 0.23297943 1 Ga Ga5 1 0.50000000 0.00000000 0.76702042 1 " ScTc4Lu,agm001184602,1.3266214479822644,167.0612223097026,124.19621575417322,13.897962482356968,"# generated using pymatgen data_LuScTc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23608604 _cell_length_b 5.23608604 _cell_length_c 5.23608604 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuScTc4 _chemical_formula_sum 'Lu1 Sc1 Tc4' _cell_volume 101.50918151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.50000000 0.50000000 1 Sc Sc1 1 0.75000000 0.75000000 0.75000000 1 Tc Tc2 1 0.12483680 0.62548960 0.12483680 1 Tc Tc3 1 0.12483680 0.12483680 0.62548960 1 Tc Tc4 1 0.12483680 0.12483680 0.12483680 1 Tc Tc5 1 0.62548960 0.12483680 0.12483680 1 " HMn3Mo,subst1108603,0.868859781335724,307.6477933189508,235.7607043467933,13.6976119396764,"# generated using pymatgen data_Mn3MoH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64171087 _cell_length_b 3.64171087 _cell_length_c 3.64171087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3MoH _chemical_formula_sum 'Mn3 Mo1 H1' _cell_volume 48.29658089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.50000000 1 Mn Mn4 1 0.50000000 0.00000000 0.00000000 1 " VGaRh2,agm002245465,0.4628125823850239,218.27936727128815,189.3221840631649,1.6938282051069278,"# generated using pymatgen data_VGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45877521 _cell_length_b 4.45877521 _cell_length_c 4.45877521 _cell_angle_alpha 76.54938648 _cell_angle_beta 51.95329894 _cell_angle_gamma 51.95329894 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaRh2 _chemical_formula_sum 'V1 Ga1 Rh2' _cell_volume 53.40252979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.49999989 0.49999989 1 Rh Rh2 1 0.50000000 0.24999994 -0.25000006 1 Rh Rh3 1 -0.50000000 0.74999994 0.24999994 1 " Sc3Y,agm003165814,0.6057251909356604,181.65246968774213,157.5595067776815,3.8166061535428977,"# generated using pymatgen data_YSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69039027 _cell_length_b 5.69039027 _cell_length_c 5.69039027 _cell_angle_alpha 71.02745057 _cell_angle_beta 48.50478036 _cell_angle_gamma 48.50478036 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc3 _chemical_formula_sum 'Y1 Sc3' _cell_volume 101.22031076 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.75000015 0.25000015 1 Sc Sc2 1 0.00000000 0.50000010 0.50000010 1 Sc Sc3 1 0.50000000 0.25000015 0.75000015 1 " Mg2ScRh3,agm003434547,0.1336393447235432,246.94981679893763,206.3127317161766,1.0996493985757422e-18,"# generated using pymatgen data_Mg2ScRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40353808 _cell_length_b 4.40353655 _cell_length_c 5.39203991 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ScRh3 _chemical_formula_sum 'Mg2 Sc1 Rh3' _cell_volume 90.54970523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.33790927 1 Mg Mg1 1 0.33333351 0.66666701 0.66209098 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.50000008 1 Rh Rh4 1 0.66666672 0.33333345 0.83277043 1 Rh Rh5 1 0.33333351 0.66666701 0.16722974 1 " Ti2NbHg,agm001116492,0.6605645472166902,223.6413218660709,181.99448455695384,5.656059820520698,"# generated using pymatgen data_Ti2NbHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29241994 _cell_length_b 3.29241994 _cell_length_c 6.40956132 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbHg _chemical_formula_sum 'Ti2 Nb1 Hg1' _cell_volume 69.47983085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.77007145 1 Ti Ti1 1 0.00000000 0.00000000 0.22992850 1 Nb Nb2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 " BFe2Ga2Y,agm002255245,0.1709310044160942,352.2295932675086,264.79977039043604,3.800337917205266e-07,"# generated using pymatgen data_YGa2Fe2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90302482 _cell_length_b 3.90302482 _cell_length_c 5.35397429 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGa2Fe2B _chemical_formula_sum 'Y1 Ga2 Fe2 B1' _cell_volume 81.56031745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000007 1 Ga Ga1 1 0.50000000 0.50000000 0.73442960 1 Ga Ga2 1 0.50000000 0.50000000 0.26557048 1 Fe Fe3 1 0.50000000 0.00000000 0.00000000 1 Fe Fe4 1 0.00000000 0.50000000 0.00000000 1 B B5 1 0.00000000 0.00000000 0.00000000 1 " Ti2MnTa,agm001116213,0.7136609763517685,234.66992973606992,175.14822778212937,6.650182713837155,"# generated using pymatgen data_TaTi2Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97234287 _cell_length_b 2.97234287 _cell_length_c 6.74082481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Mn _chemical_formula_sum 'Ta1 Ti2 Mn1' _cell_volume 59.55398822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.78968132 1 Ti Ti2 1 0.00000000 0.00000000 0.21031850 1 Mn Mn3 1 0.50000000 0.50000000 0.00000000 1 " Al6CuSr,agm002249346,0.2422504377929062,319.67834650584194,253.95607683159216,0.0082951935777061,"# generated using pymatgen data_SrAl6Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28470182 _cell_length_b 4.28470182 _cell_length_c 8.36821118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl6Cu _chemical_formula_sum 'Sr1 Al6 Cu1' _cell_volume 153.62922469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.66220316 1 Al Al2 1 0.00000000 0.50000000 0.66220316 1 Al Al3 1 0.50000000 0.50000000 0.15249621 1 Al Al4 1 0.50000000 0.50000000 0.84750369 1 Al Al5 1 0.00000000 0.50000000 0.33779674 1 Al Al6 1 0.50000000 0.00000000 0.33779674 1 Cu Cu7 1 0.00000000 0.00000000 0.49999995 1 " CuRh2Pt,agm003178017,0.2315536471816027,239.0780139758237,218.2313646518224,0.003282631292415,"# generated using pymatgen data_CuPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60492114 _cell_length_b 4.60492114 _cell_length_c 4.60492114 _cell_angle_alpha 71.04183523 _cell_angle_beta 48.51386090 _cell_angle_gamma 48.51386090 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPtRh2 _chemical_formula_sum 'Cu1 Pt1 Rh2' _cell_volume 53.65645180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.74999995 0.24999995 1 Rh Rh2 1 0.00000000 0.49999985 0.49999985 1 Rh Rh3 1 0.50000000 0.24999995 -0.25000005 1 " Be4TaIr,agm003199441,0.8457173126924385,411.8161352175908,254.5843591322589,14.097991715149517,"# generated using pymatgen data_TaBe4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42477034 _cell_length_b 4.42477034 _cell_length_c 4.42477034 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe4Ir _chemical_formula_sum 'Ta1 Be4 Ir1' _cell_volume 61.25720912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.88225760 0.37258080 0.37258080 1 Be Be2 1 0.37258080 0.37258080 0.37258080 1 Be Be3 1 0.37258080 0.37258080 0.88225760 1 Be Be4 1 0.37258080 0.88225760 0.37258080 1 Ir Ir5 1 0.75000000 0.75000000 0.75000000 1 " Li6SiAg,agm003763703,0.3400149930489192,320.9334232370155,240.63866029695257,0.3493650293029911,"# generated using pymatgen data_Li6SiAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63443814 _cell_length_b 5.63443617 _cell_length_c 4.53948651 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6SiAg _chemical_formula_sum 'Li6 Si1 Ag1' _cell_volume 124.80684044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.02757599 0.51378817 0.00000000 1 Li Li1 1 0.48621229 0.97242458 0.00000000 1 Li Li2 1 0.48621219 0.51378817 0.00000000 1 Li Li3 1 0.32776178 0.16388095 0.50000037 1 Li Li4 1 0.83611928 0.67223856 0.50000037 1 Li Li5 1 0.83611918 0.16388095 0.50000037 1 Si Si6 1 0.33333351 0.66666701 0.50000037 1 Ag Ag7 1 0.00000000 0.00000000 0.00000000 1 " SiFe2Re,agm003192217,0.2521920856991902,322.002338463148,276.82730234831405,0.016773322214027,"# generated using pymatgen data_Fe2ReSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67319899 _cell_length_b 2.67319899 _cell_length_c 6.23978377 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2ReSi _chemical_formula_sum 'Fe2 Re1 Si1' _cell_volume 44.58945025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.72031753 1 Fe Fe1 1 0.00000000 0.00000000 0.27968260 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Si Si3 1 0.50000000 0.50000000 0.50000004 1 " H3ScCo,agm002496390,0.3803666662324508,616.6704629149214,311.3827264321572,0.9845586134346538,"# generated using pymatgen data_ScCoH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30622088 _cell_length_b 3.30622088 _cell_length_c 3.30622088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoH3 _chemical_formula_sum 'Sc1 Co1 H3' _cell_volume 36.14061950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 " Al5TiFe,agm002327548,0.2273778791099849,348.0796621355092,309.89133430639333,0.0033191210702807,"# generated using pymatgen data_TiAl5Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02075193 _cell_length_b 4.02075193 _cell_length_c 6.52443797 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl5Fe _chemical_formula_sum 'Ti1 Al5 Fe1' _cell_volume 105.47697469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_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 0.00000000 0.69932026 1 Al Al2 1 0.00000000 0.50000000 0.69932026 1 Al Al3 1 0.50000000 0.50000000 0.00000000 1 Al Al4 1 0.00000000 0.50000000 0.30067998 1 Al Al5 1 0.50000000 0.00000000 0.30067998 1 Fe Fe6 1 0.00000000 0.00000000 0.50000012 1 " VRhOs2,agm001230409,0.6941241948190398,224.48842025550329,202.45572555589007,7.136316532518834,"# generated using pymatgen data_VOs2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76836404 _cell_length_b 3.76836404 _cell_length_c 3.80894555 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOs2Rh _chemical_formula_sum 'V1 Os2 Rh1' _cell_volume 54.08918839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Rh Rh3 1 0.00000000 0.00000000 0.49999980 1 " HTa2Ti,subst2271238,0.8118229428996934,338.78575719625843,183.7604187234276,9.371150230911143,"# generated using pymatgen data_Ta2TiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85984026 _cell_length_b 5.50346891 _cell_length_c 5.50357333 _cell_angle_alpha 50.11271250 _cell_angle_beta 58.35093815 _cell_angle_gamma 58.33946506 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiH _chemical_formula_sum 'Ta2 Ti1 H1' _cell_volume 54.17561219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.25336908 0.84851365 0.99154127 1 Ta Ta1 1 0.24640658 0.50846337 0.65139316 1 Ti Ti2 1 0.25016513 0.20087328 0.29903078 1 H H3 1 0.75005821 0.94215170 0.55803679 1 " ZnZr2Nb,agm001139071,0.8769650502744212,182.9962142611413,160.6474728405344,9.44333910408598,"# generated using pymatgen data_Zr2NbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45212509 _cell_length_b 3.45212509 _cell_length_c 6.28693082 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbZn _chemical_formula_sum 'Zr2 Nb1 Zn1' _cell_volume 74.92240846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.75016811 1 Zr Zr1 1 0.00000000 0.00000000 0.24983178 1 Nb Nb2 1 0.50000000 0.50000000 0.49999995 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 " MgSc,agm003273266,0.3043426742158173,232.92021251190783,186.5167140856357,0.1046525768658577,"# generated using pymatgen data_MgSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56389737 _cell_length_b 3.56389737 _cell_length_c 3.56389737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc _chemical_formula_sum 'Mg1 Sc1' _cell_volume 45.26635945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 " Cr2Os6Zr4,subst485215,1.0704864881055718,200.18680965041568,173.97352942581472,14.33431853293368,"# generated using pymatgen data_Zr2CrOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24224617 _cell_length_b 5.24224617 _cell_length_c 8.07706020 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CrOs3 _chemical_formula_sum 'Zr4 Cr2 Os6' _cell_volume 192.22894080 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.43767082 1 Zr Zr1 1 0.66666700 0.33333300 0.56232918 1 Zr Zr2 1 0.66666700 0.33333300 0.93767082 1 Zr Zr3 1 0.33333300 0.66666700 0.06232918 1 Cr Cr4 1 1.00000000 0.00000000 0.50000000 1 Cr Cr5 1 0.00000000 1.00000000 0.00000000 1 Os Os6 1 0.83028903 0.16971097 0.25000000 1 Os Os7 1 0.83028903 0.66057805 0.25000000 1 Os Os8 1 0.33942195 0.16971097 0.25000000 1 Os Os9 1 0.16971097 0.83028903 0.75000000 1 Os Os10 1 0.16971097 0.33942195 0.75000000 1 Os Os11 1 0.66057805 0.83028903 0.75000000 1 " Ni3Cu2Lu,agm002227691,0.2426383284611954,205.19475675453992,155.89891145692988,0.0052260886318936,"# generated using pymatgen data_LuCu2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84498300 _cell_length_b 4.84498131 _cell_length_c 3.87418891 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001157 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCu2Ni3 _chemical_formula_sum 'Lu1 Cu2 Ni3' _cell_volume 78.75819224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.66666672 0.33333345 0.00000000 1 Cu Cu2 1 0.33333351 0.66666701 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.50000000 1 Ni Ni4 1 0.00000012 0.50000023 0.50000000 1 Ni Ni5 1 0.50000012 0.50000023 0.50000000 1 " COZr2,agm005104251,0.2007793694650717,492.5633079407675,401.9018425704163,0.0002439587636409,"# generated using pymatgen data_Zr2CO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93297240 _cell_length_b 5.93297177 _cell_length_c 5.93297240 _cell_angle_alpha 31.29392042 _cell_angle_beta 31.29390278 _cell_angle_gamma 31.29392042 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CO _chemical_formula_sum 'Zr2 C1 O1' _cell_volume 50.00862078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.92458039 0.92458336 0.92458039 1 Zr Zr1 1 0.74213335 0.74213574 0.74213335 1 C C2 1 0.33093001 0.33093107 0.33093001 1 O O3 1 0.50235715 0.50235876 0.50235715 1 " NbRu9Ta2,subst549700,0.8242755816626156,209.69257120880704,181.37719588461468,9.45025024686384,"# generated using pymatgen data_Ta2NbRu9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29930219 _cell_length_b 7.29930219 _cell_length_c 7.29930219 _cell_angle_alpha 44.17380274 _cell_angle_beta 44.17380274 _cell_angle_gamma 44.17380274 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbRu9 _chemical_formula_sum 'Ta2 Nb1 Ru9' _cell_volume 171.58512652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.22495189 0.22495089 0.22495189 1 Ta Ta1 1 0.77504911 0.77504811 0.77504811 1 Nb Nb2 1 1.00000000 1.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 1.00000000 1 Ru Ru4 1 0.50000000 0.00000000 0.50000000 1 Ru Ru5 1 1.00000000 0.50000000 0.50000000 1 Ru Ru6 1 0.22098817 0.72095538 0.72095538 1 Ru Ru7 1 0.72095538 0.72095538 0.22098817 1 Ru Ru8 1 0.72095638 0.22098817 0.72095538 1 Ru Ru9 1 0.27904362 0.77901183 0.27904462 1 Ru Ru10 1 0.77901183 0.27904462 0.27904462 1 Ru Ru11 1 0.27904462 0.27904362 0.77901183 1 " TiGaRu2,agm002321992,0.455568050254046,257.4856175316431,234.1107793926217,1.9476295826216083,"# generated using pymatgen data_TiGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26659158 _cell_length_b 4.26659158 _cell_length_c 4.26659158 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaRu2 _chemical_formula_sum 'Ti1 Ga1 Ru2' _cell_volume 54.91970786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 " V2CoNi,agm001229644,0.5623700379539084,273.7600435522504,243.2930530764733,4.647450151343907,"# generated using pymatgen data_V2CoNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56045666 _cell_length_b 3.56045666 _cell_length_c 3.57516135 _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 45.32178996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000010 1 Ni Ni3 1 0.00000000 0.00000000 0.50000010 1 " PZr2Te,agm005115284,0.4381258589467748,260.9857678694018,210.83300394569912,1.4585327424625123,"# generated using pymatgen data_Zr2TeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07730255 _cell_length_b 7.07730223 _cell_length_c 7.07730255 _cell_angle_alpha 30.96020931 _cell_angle_beta 30.96022347 _cell_angle_gamma 30.96020931 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TeP _chemical_formula_sum 'Zr2 Te1 P1' _cell_volume 83.22074779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.06679915 0.06679915 0.06679915 1 Zr Zr1 1 0.26706720 0.26706720 0.26706720 1 Te Te2 1 0.49892714 0.49892714 0.49892714 1 P P3 1 0.66723240 0.66723240 0.66723240 1 " AlTcHf2,agm001197776,0.1952719274251649,224.61256008944432,178.95320926594337,4.834705146248782e-05,"# generated using pymatgen data_Hf2AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55181036 _cell_length_b 4.55181036 _cell_length_c 3.37991492 _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 70.02838153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.50000027 1 Tc Tc3 1 0.00000000 0.00000000 0.50000027 1 " TiMoTcW,agm001293988,0.2798123129487044,298.0090560734251,270.7684450055532,0.0629669872938275,"# generated using pymatgen data_TiTcMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39249429 _cell_length_b 4.39249429 _cell_length_c 4.39249429 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTcMoW _chemical_formula_sum 'Ti1 Tc1 Mo1 W1' _cell_volume 59.92645923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 " ScTc2W,agm002735022,0.4023134140155409,264.98077652677813,236.86996773274785,1.0431609552859398,"# generated using pymatgen data_ScTc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42431085 _cell_length_b 4.42431085 _cell_length_c 4.42431085 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTc2W _chemical_formula_sum 'Sc1 Tc2 W1' _cell_volume 61.23812697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 -0.25000000 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 " Be4ZrRe,agm003195944,0.4862075356886339,440.3733048718476,296.8632896768605,3.298249426231213,"# generated using pymatgen data_ZrBe4Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56033899 _cell_length_b 4.56033899 _cell_length_c 4.56033899 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe4Re _chemical_formula_sum 'Zr1 Be4 Re1' _cell_volume 67.06198176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 -0.62261620 1.37738380 -0.13215140 1 Be Be2 1 -0.62261620 1.86784860 -0.62261620 1 Be Be3 1 -0.13215140 1.37738380 -0.62261620 1 Be Be4 1 -0.62261620 1.37738380 -0.62261620 1 Re Re5 1 -0.25000000 0.75000000 -0.25000000 1 " H3RhLa,agm002072881,0.468847831344184,650.7132112915136,247.14627373344132,2.349782183852145,"# generated using pymatgen data_LaH3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74996243 _cell_length_b 3.74996243 _cell_length_c 3.74996243 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaH3Rh _chemical_formula_sum 'La1 H3 Rh1' _cell_volume 52.73278993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 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 Rh Rh4 1 0.50000000 0.50000000 0.50000000 1 " Zr6InPt,agm003763613,0.6909911248642522,169.64602210141223,140.7583319994661,4.918808352902221,"# generated using pymatgen data_Zr6InPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46944333 _cell_length_b 5.46944333 _cell_length_c 5.46944333 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6InPt _chemical_formula_sum 'Zr6 In1 Pt1' _cell_volume 163.61735999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_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 0.24300530 1 Zr Zr1 1 0.75699470 0.00000000 0.50000000 1 Zr Zr2 1 0.50000000 0.24300530 0.00000000 1 Zr Zr3 1 0.24300530 0.00000000 0.50000000 1 Zr Zr4 1 0.00000000 0.50000000 0.75699470 1 Zr Zr5 1 0.50000000 0.75699470 0.00000000 1 In In6 1 0.50000000 0.50000000 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 "