c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
ALEX_PBE	agm001916977	PrNdAgCl	data_[Pr4Nd4Ag4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4637] _cell_length_b [7.4637] _cell_length_c [7.4637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrNdAgCl] _chemical_formula_sum '[Pr4 Nd4 Ag4 Cl4]' _cell_volume [415.7763] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Cl Cl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004130735	Ca2ScFe	data_[Ca4Sc2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4570] _cell_length_b [5.7300] _cell_length_c [10.7779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ca2ScFe] _chemical_formula_sum '[Ca4 Sc2 Fe2]' _cell_volume [213.4981] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9939 1 Ca Ca1 2 0.0000 0.5000 0.8028 1 Sc Sc2 2 0.0000 0.5000 0.1837 1 Fe Fe3 2 0.0000 0.0000 0.5196 1 ]
ALEX_PBE	agm001408219	BaCaNdEu	data_[Ba4Ca4Nd4Eu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8858] _cell_length_b [8.8858] _cell_length_c [8.8858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaNdEu] _chemical_formula_sum '[Ba4 Ca4 Nd4 Eu4]' _cell_volume [701.5913] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.7500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Nd Nd2 4 0.2500 0.2500 0.2500 1 Eu Eu3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003882296	CrW2Cl	data_[Cr2W4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9140] _cell_length_b [4.5145] _cell_length_c [9.3009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CrW2Cl] _chemical_formula_sum '[Cr2 W4 Cl2]' _cell_volume [122.3562] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 W W1 4 0.0000 0.5000 0.2705 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
OQMD	369792	GeSbOs2	data_[Ge4Sb4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3545] _cell_length_b [6.3545] _cell_length_c [6.3545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeSbOs2] _chemical_formula_sum '[Ge4 Sb4 Os8]' _cell_volume [256.5931] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005004787	AcMgIn2Pd	data_[Ac2Mg2In4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3412] _cell_length_b [4.6487] _cell_length_c [12.7776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AcMgIn2Pd] _chemical_formula_sum '[Ac2 Mg2 In4 Pd2]' _cell_volume [257.8651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.4308 1 Mg Mg1 2 0.0000 0.5000 0.1982 1 In In2 2 0.0000 0.0000 0.0461 1 In In3 2 0.0000 0.5000 0.7054 1 Pd Pd4 2 0.0000 0.0000 0.8317 1 ]
ALEX_PBE	agm001979867	Ca2NdF	data_[Ca6Nd3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6040] _cell_length_b [3.6040] _cell_length_c [30.2908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2NdF] _chemical_formula_sum '[Ca6 Nd3 F3]' _cell_volume [340.7244] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.1144 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 F F2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm004718902	Rb4La3YTe8	data_[Rb12La9Y3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3806] _cell_length_b [9.3806] _cell_length_c [25.6331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4La3YTe8] _chemical_formula_sum '[Rb12 La9 Y3 Te24]' _cell_volume [1953.4028] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 La La2 9 0.0000 0.5000 0.0000 1 Y Y3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0098 0.5049 0.7345 1 Te Te5 6 0.0000 0.0000 0.2640 1 ]
ALEX_PBE	agm005216196	CeHoFeC	data_[Ce2Ho2Fe2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6388] _cell_length_b [3.6388] _cell_length_c [10.9776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeHoFeC] _chemical_formula_sum '[Ce2 Ho2 Fe2 C2]' _cell_volume [145.3538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.5000 1 Ho Ho1 2 0.0000 0.5000 0.1973 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 C C3 2 0.0000 0.5000 0.9234 1 ]
ALEX_PBE	agm005840435	Li7N2Cl	data_[Li21N6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6503] _cell_length_b [3.6503] _cell_length_c [31.6193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li7N2Cl] _chemical_formula_sum '[Li21 N6 Cl3]' _cell_volume [364.8779] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.1228 1 Li Li1 6 0.0000 0.0000 0.2784 1 Li Li2 6 0.0000 0.0000 0.4002 1 Li Li3 3 0.0000 0.0000 0.0000 1 N N4 6 0.0000 0.0000 0.0615 1 Cl Cl5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm004153046	TcHg2Os	data_[Tc2Hg4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8880] _cell_length_b [4.9779] _cell_length_c [9.8658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TcHg2Os] _chemical_formula_sum '[Tc2 Hg4 Os2]' _cell_volume [141.8344] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.5000 0.2516 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005675620	Ce2RhAu6	data_[Ce4Rh2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9932] _cell_length_b [3.9743] _cell_length_c [7.1633] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2187] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2RhAu6] _chemical_formula_sum '[Ce4 Rh2 Au12]' _cell_volume [366.1067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0564 0.0000 0.8048 1 Rh Rh1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.1097 0.5000 0.1750 1 Au Au3 4 0.1687 0.0000 0.5071 1 Au Au4 4 0.2293 0.5000 0.8307 1 ]
ALEX_PBE	agm005079510	ZnSbRhO6	data_[Zn2Sb2Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2130] _cell_length_b [5.2130] _cell_length_c [8.9554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [ZnSbRhO6] _chemical_formula_sum '[Zn2 Sb2 Rh2 O12]' _cell_volume [210.7625] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.3333 0.6667 0.7500 1 Rh Rh2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0044 0.3526 0.1305 1 ]
ALEX_PBE	agm001655759	InIrPb2I	data_[In1Ir1Pb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4167] _cell_length_b [5.4167] _cell_length_c [5.2767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InIrPb2I] _chemical_formula_sum '[In1 Ir1 Pb2 I1]' _cell_volume [154.8233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005578760	Ga2(PdAu)3	data_[Ga2Pd3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.0409] _cell_length_b [7.0409] _cell_length_c [3.0491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ga2(PdAu)3] _chemical_formula_sum '[Ga2 Pd3 Au3]' _cell_volume [130.9071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.0000 1 Pd Pd1 3 0.0000 0.5986 0.5000 1 Au Au2 3 0.0000 0.2370 0.0000 1 ]
ALEX_PBE	agm005008986	LaAlNi2H	data_[La4Al4Ni8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9505] _cell_length_b [10.7830] _cell_length_c [6.8622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaAlNi2H] _chemical_formula_sum '[La4 Al4 Ni8 H4]' _cell_volume [292.3186] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0706 0.2500 1 Al Al1 4 0.0000 0.2125 0.7500 1 Ni Ni2 8 0.0000 0.3386 0.0575 1 H H3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005750406	Mg6HgIr2	data_[Mg6Hg1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5916] _cell_length_b [4.5916] _cell_length_c [9.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg6HgIr2] _chemical_formula_sum '[Mg6 Hg1 Ir2]' _cell_volume [164.3376] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3073 1 Mg Mg1 2 0.3333 0.6667 0.8883 1 Mg Mg2 2 0.3333 0.6667 0.5652 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 Ir Ir4 2 0.3333 0.6667 0.2649 1 ]
ALEX_PBE	agm002871645	ZnFe2O	data_[Zn4Fe8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9066] _cell_length_b [5.9066] _cell_length_c [7.4673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnFe2O] _chemical_formula_sum '[Zn4 Fe8 O4]' _cell_volume [260.5185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Fe Fe1 8 0.1663 0.7500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004841572	HfSc(PaN2)2	data_[Hf1Sc1Pa2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.6991] _cell_length_b [3.2927] _cell_length_c [5.9633] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HfSc(PaN2)2] _chemical_formula_sum '[Hf1 Sc1 Pa2 N4]' _cell_volume [106.0599] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.0000 1 Pa Pa2 1 0.0000 0.5000 0.5000 1 Pa Pa3 1 0.5000 0.0000 0.5000 1 N N4 2 0.2379 0.5000 0.2216 1 N N5 2 0.2547 0.0000 0.7754 1 ]
ALEX_PBE	agm001328758	AcDyTlCd	data_[Ac4Dy4Tl4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9120] _cell_length_b [7.9120] _cell_length_c [7.9120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcDyTlCd] _chemical_formula_sum '[Ac4 Dy4 Tl4 Cd4]' _cell_volume [495.2978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
OQMD	540183	CrBW2	data_[Cr4B4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8715] _cell_length_b [5.8715] _cell_length_c [5.8715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrBW2] _chemical_formula_sum '[Cr4 B4 W8]' _cell_volume [202.4132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
QE_TB	JQE-508731	Hg3As2	data_[Hg9As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2056] _cell_length_b [4.2056] _cell_length_c [22.3194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hg3As2] _chemical_formula_sum '[Hg9 As6]' _cell_volume [341.8717] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 3 0.0000 0.0000 0.0327 1 Hg Hg1 3 0.0000 0.0000 0.5771 1 Hg Hg2 3 0.0000 0.0000 0.8095 1 As As3 3 0.0000 0.0000 0.1920 1 As As4 3 0.0000 0.0000 0.6917 1 ]
ALEX_PBE	agm005880097	Y12Er3In	data_[Y12Er3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9693] _cell_length_b [4.9693] _cell_length_c [20.1947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y12Er3In] _chemical_formula_sum '[Y12 Er3 In1]' _cell_volume [498.6870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.1211 1 Y Y1 4 0.0000 0.5000 0.3736 1 Y Y2 2 0.5000 0.5000 0.2450 1 Y Y3 1 0.5000 0.5000 0.0000 1 Y Y4 1 0.5000 0.5000 0.5000 1 Er Er5 2 0.0000 0.0000 0.2487 1 Er Er6 1 0.0000 0.0000 0.5000 1 In In7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002985536	K2SrSn2	data_[K4Sr2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0838] _cell_length_b [10.0838] _cell_length_c [3.6191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2SrSn2] _chemical_formula_sum '[K4 Sr2 Sn4]' _cell_volume [367.9987] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1169 0.3831 0.0000 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1820 0.6820 0.5000 1 ]
ALEX_PBE	agm004645887	Pu2Tl3CrTe6	data_[Pu4Tl6Cr2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5562] _cell_length_b [13.0855] _cell_length_c [8.4930] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu2Tl3CrTe6] _chemical_formula_sum '[Pu4 Tl6 Cr2 Te12]' _cell_volume [801.3271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.3352 0.0000 1 Tl Tl1 4 0.0000 0.1761 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Cr Cr3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2213 0.1548 0.2021 1 Te Te5 4 0.2391 0.0000 0.7884 1 ]
MP	mp-1186953	Sc2ZnAg	data_[Sc8Zn4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8033] _cell_length_b [6.8033] _cell_length_c [6.8033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2ZnAg] _chemical_formula_sum '[Sc8 Zn4 Ag4]' _cell_volume [314.8831] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002486199	ZrSn3Ge	data_[Zr1Sn3Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2421] _cell_length_b [5.2421] _cell_length_c [5.2421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrSn3Ge] _chemical_formula_sum '[Zr1 Sn3 Ge1]' _cell_volume [144.0542] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002977332	Rb2FePd2	data_[Rb4Fe2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7112] _cell_length_b [6.7112] _cell_length_c [5.6925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb2FePd2] _chemical_formula_sum '[Rb4 Fe2 Pd4]' _cell_volume [256.3956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1801 0.6801 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1418 0.3582 0.0000 1 ]
ALEX_PBE	agm001156360	CsEuPb2	data_[Cs1Eu1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Eu 1.2000 1.8500 1.1985 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2632] _cell_length_b [4.2632] _cell_length_c [8.8280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsEuPb2] _chemical_formula_sum '[Cs1 Eu1 Pb2]' _cell_volume [160.4497] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Eu Eu1 1 0.5000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.1871 1 ]
OQMD	872185	TbSmEr	data_[Tb4Sm4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6755] _cell_length_b [7.6755] _cell_length_c [7.6755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbSmEr] _chemical_formula_sum '[Tb4 Sm4 Er4]' _cell_volume [452.1936] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Er Er2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003822735	CaScBr	data_[Ca4Sc4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.8676] _cell_length_b [5.9963] _cell_length_c [14.4374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [CaScBr] _chemical_formula_sum '[Ca4 Sc4 Br4]' _cell_volume [334.8242] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.3386 1 Sc Sc1 4 0.0000 0.0000 0.6551 1 Br Br2 4 0.0000 0.0000 0.0063 1 ]
OQMD	1149080	LuSn2Pt	data_[Lu4Sn8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2661] _cell_length_b [6.2661] _cell_length_c [6.2661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuSn2Pt] _chemical_formula_sum '[Lu4 Sn8 Pt4]' _cell_volume [246.0308] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm006047692	CsSn4S7	data_[Cs2Sn8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [17.3744] _cell_length_b [6.4615] _cell_length_c [6.5980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [CsSn4S7] _chemical_formula_sum '[Cs2 Sn8 S14]' _cell_volume [740.7248] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.7844 0.4591 1 Sn Sn1 4 0.1060 0.2001 0.9055 1 Sn Sn2 4 0.2484 0.2669 0.4426 1 S S3 4 0.0955 0.2859 0.5534 1 S S4 4 0.0992 0.8339 0.9648 1 S S5 4 0.2318 0.3318 0.0306 1 S S6 2 0.0000 0.3595 0.0922 1 ]
ALEX_SCAN	agm003859620	Ba2CaSi	data_[Ba4Ca2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6678] _cell_length_b [5.2840] _cell_length_c [11.2358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba2CaSi] _chemical_formula_sum '[Ba4 Ca2 Si2]' _cell_volume [277.1290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2146 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.0000 0.5000 1 ]
OQMD	359607	In2W2O5	data_[In2W2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3411] _cell_length_b [3.3411] _cell_length_c [10.2950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2W2O5] _chemical_formula_sum '[In2 W2 O5]' _cell_volume [114.9210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.5000 0.5000 0.2672 1 W W1 1 0.0000 0.0000 0.0000 1 W W2 1 0.0000 0.0000 0.5000 1 O O3 4 0.0000 0.5000 0.1167 1 O O4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004081042	SrLiCr	data_[Sr1Li1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5754] _cell_length_b [4.5754] _cell_length_c [4.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SrLiCr] _chemical_formula_sum '[Sr1 Li1 Cr1]' _cell_volume [87.4941] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.6667 0.3333 0.5000 1 Li Li1 1 0.3333 0.6667 0.0000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004983620	AcDy6HoEr2	data_[Ac4Dy24Ho4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2140] _cell_length_b [15.1680] _cell_length_c [9.4778] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8262] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcDy6HoEr2] _chemical_formula_sum '[Ac4 Dy24 Ho4 Er8]' _cell_volume [1319.8927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0307 0.7500 1 Dy Dy1 8 0.0602 0.1880 0.4429 1 Dy Dy2 8 0.1004 0.3885 0.6159 1 Dy Dy3 8 0.2167 0.2292 0.8193 1 Ho Ho4 4 0.0000 0.4123 0.2500 1 Er Er5 8 0.2398 0.4435 0.9507 1 ]
ALEX_PBE	agm005698655	RbBrN2	data_[Rb4Br4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7559] _cell_length_b [18.7693] _cell_length_c [6.0498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbBrN2] _chemical_formula_sum '[Rb4 Br4 N8]' _cell_volume [767.1365] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2132 0.7500 1 Br Br1 4 0.0000 0.2952 0.2500 1 N N2 8 0.0000 0.0783 0.1580 1 ]
ALEX_PBE	agm004752971	BaEr(CdIn)2	data_[Ba1Er1Cd2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9887] _cell_length_b [4.9887] _cell_length_c [8.2538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaEr(CdIn)2] _chemical_formula_sum '[Ba1 Er1 Cd2 In2]' _cell_volume [177.8911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.3333 0.6667 0.6900 1 In In3 2 0.3333 0.6667 0.2970 1 ]
ALEX_PBE	agm005891321	HoMg2In9	data_[Ho1Mg2In9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6382] _cell_length_b [4.6382] _cell_length_c [13.8894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoMg2In9] _chemical_formula_sum '[Ho1 Mg2 In9]' _cell_volume [298.7990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.3307 1 In In2 4 0.0000 0.5000 0.1701 1 In In3 2 0.0000 0.5000 0.5000 1 In In4 2 0.5000 0.5000 0.3330 1 In In5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm004503802	Nd2Mn(Al4Fe)3	data_[Nd6Mn3Al36Fe9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3909] _cell_length_b [9.3909] _cell_length_c [17.2354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2Mn(Al4Fe)3] _chemical_formula_sum '[Nd6 Mn3 Al36 Fe9]' _cell_volume [1316.3406] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.2702 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0317 0.5158 0.6348 1 Al Al3 18 0.0984 0.5492 0.7960 1 Fe Fe4 9 0.0000 0.5000 0.5000 1 ]
OQMD	440632	CsU2Ta	data_[Cs4U8Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4016] _cell_length_b [7.4016] _cell_length_c [7.4016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsU2Ta] _chemical_formula_sum '[Cs4 U8 Ta4]' _cell_volume [405.4876] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 U U1 8 0.2500 0.2500 0.2500 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 ]
OQMD	534359	Tb2MgCu	data_[Tb8Mg4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2175] _cell_length_b [7.2175] _cell_length_c [7.2175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2MgCu] _chemical_formula_sum '[Tb8 Mg4 Cu4]' _cell_volume [375.9834] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001346177	ThPaCuOs	data_[Th4Pa4Cu4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0038] _cell_length_b [7.0038] _cell_length_c [7.0038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThPaCuOs] _chemical_formula_sum '[Th4 Pa4 Cu4 Os4]' _cell_volume [343.5577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm003785218	AlIn2Cu	data_[Al1In2Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0223] _cell_length_b [4.0291] _cell_length_c [6.5940] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9432] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AlIn2Cu] _chemical_formula_sum '[Al1 In2 Cu1]' _cell_volume [80.1068] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.5000 0.0000 1 In In1 2 0.4979 0.0000 0.7335 1 Cu Cu2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm003693651	La6Pr12Dy	data_[La18Pr36Dy3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.4916] _cell_length_b [12.4916] _cell_length_c [15.4412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La6Pr12Dy] _chemical_formula_sum '[La18 Pr36 Dy3]' _cell_volume [2086.6305] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0139 0.5921 0.6870 1 Pr Pr1 18 0.0052 0.8321 0.8110 1 Pr Pr2 18 0.0509 0.1983 0.4167 1 Dy Dy3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003764784	LaDyY6	data_[La3Dy3Y18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6929] _cell_length_b [9.6929] _cell_length_c [9.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LaDyY6] _chemical_formula_sum '[La3 Dy3 Y18]' _cell_volume [810.5841] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Y Y1 18 0.0010 0.2932 0.2521 1 Dy Dy2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002048082	SnP2C	data_[Sn2P4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3658] _cell_length_b [2.9158] _cell_length_c [12.5203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SnP2C] _chemical_formula_sum '[Sn2 P4 C2]' _cell_volume [159.3795] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.5000 0.0000 0.4607 1 P P1 2 0.0000 0.0000 0.3125 1 P P2 2 0.0000 0.0000 0.5915 1 C C3 2 0.0000 0.0000 0.7321 1 ]
ALEX_PBE	agm003444999	Pm4YIn2	data_[Pm8Y2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9357] _cell_length_b [5.9357] _cell_length_c [12.8840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm4YIn2] _chemical_formula_sum '[Pm8 Y2 In4]' _cell_volume [453.9320] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.2500 1 Y Y2 2 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.0000 0.3774 1 ]
ALEX_SCAN	agm003878748	CuOsRu2	data_[Cu2Os2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6759] _cell_length_b [3.6759] _cell_length_c [7.7730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CuOsRu2] _chemical_formula_sum '[Cu2 Os2 Ru4]' _cell_volume [105.0286] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]
OQMD	1384526	HgAsO3	data_[Hg2As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.6976] _cell_length_b [4.7828] _cell_length_c [8.2300] _cell_angle_alpha [92.4646] _cell_angle_beta [100.7845] _cell_angle_gamma [90.8768] _symmetry_Int_Tables_number [2] _chemical_formula_structural [HgAsO3] _chemical_formula_sum '[Hg2 As2 O6]' _cell_volume [142.8019] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.2817 0.1561 0.4014 1 As As1 2 0.1914 0.3647 0.8663 1 O O2 2 0.1250 0.5127 0.6782 1 O O3 2 0.1833 0.0172 0.8513 1 O O4 2 0.2847 0.5315 0.0819 1 ]
ALEX_PBE	agm005163064	NdPa2BeN5	data_[Nd4Pa8Be4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pa 1.5000 1.8000 1.0400 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3243] _cell_length_b [16.5085] _cell_length_c [8.9395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NdPa2BeN5] _chemical_formula_sum '[Nd4 Pa8 Be4 N20]' _cell_volume [490.5974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2167 0.9929 1 Pa Pa1 4 0.0000 0.0910 0.6828 1 Pa Pa2 4 0.0000 0.0987 0.2949 1 Be Be3 4 0.0000 0.4542 0.4612 1 N N4 4 0.0000 0.0316 0.0428 1 N N5 4 0.0000 0.3227 0.6966 1 N N6 4 0.0000 0.3532 0.3442 1 N N7 4 0.0000 0.3667 0.0198 1 N N8 4 0.0000 0.4935 0.7888 1 ]
ALEX_SCAN	agm001719210	MgMnN2F	data_[Mg1Mn1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0388] _cell_length_b [4.0388] _cell_length_c [3.6065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgMnN2F] _chemical_formula_sum '[Mg1 Mn1 N2 F1]' _cell_volume [58.8304] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004843177	AcTb(NdSb2)2	data_[Ac1Tb1Nd2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9083] _cell_length_b [4.5710] _cell_length_c [7.9147] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcTb(NdSb2)2] _chemical_formula_sum '[Ac1 Tb1 Nd2 Sb4]' _cell_volume [269.8481] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.5000 0.0000 1 Tb Tb1 1 0.5000 0.0000 0.0000 1 Nd Nd2 1 0.0000 0.0000 0.5000 1 Nd Nd3 1 0.5000 0.5000 0.5000 1 Sb Sb4 2 0.2599 0.5000 0.7504 1 Sb Sb5 2 0.2625 0.0000 0.2571 1 ]
OQMD	409485	TbY2Nb	data_[Tb4Y8Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5615] _cell_length_b [7.5615] _cell_length_c [7.5615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbY2Nb] _chemical_formula_sum '[Tb4 Y8 Nb4]' _cell_volume [432.3426] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.2500 0.2500 0.2500 1 Nb Nb2 4 0.0000 0.0000 0.5000 1 ]
OQMD	1259294	LiLaNiO3	data_[Li4La4Ni4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6661] _cell_length_b [7.6455] _cell_length_c [10.4708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiLaNiO3] _chemical_formula_sum '[Li4 La4 Ni4 O12]' _cell_volume [293.4939] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2586 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.4303 0.7500 1 O O3 8 0.0000 0.3277 0.5880 1 O O4 4 0.0000 0.0104 0.7500 1 ]
OQMD	1624898	ErMg6In	data_[Er1Mg6In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.6253] _cell_length_b [6.6253] _cell_length_c [5.1239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ErMg6In] _chemical_formula_sum '[Er1 Mg6 In1]' _cell_volume [194.7812] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 Mg Mg1 3 0.0095 0.5048 0.0000 1 Mg Mg2 3 0.1686 0.3372 0.5000 1 In In3 1 0.6667 0.3333 0.5000 1 ]
JARVIS-DFT	JVASP-132272	Mn28V	data_[Mn56V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.5615] _cell_length_b [8.5615] _cell_length_c [8.5615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Mn28V] _chemical_formula_sum '[Mn56 V2]' _cell_volume [627.5567] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24 0.0379 0.3565 0.3565 1 Mn Mn1 24 0.0890 0.0890 0.2826 1 Mn Mn2 8 0.1839 0.1839 0.8161 1 V V3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005451279	TeAsOs4	data_[Te4As4Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4862] _cell_length_b [7.4862] _cell_length_c [7.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TeAsOs4] _chemical_formula_sum '[Te4 As4 Os16]' _cell_volume [419.5566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.0000 1 Os Os2 16 0.1253 0.1253 0.6253 1 ]
ALEX_PBE	agm001616214	BaNaSr2P	data_[Ba1Na1Sr2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0172] _cell_length_b [6.0172] _cell_length_c [6.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNaSr2P] _chemical_formula_sum '[Ba1 Na1 Sr2 P1]' _cell_volume [231.5317] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Sr Sr2 2 0.0000 0.5000 0.0000 1 P P3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002327378	Al3Co2Pd	data_[Al3Co2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8043] _cell_length_b [2.8043] _cell_length_c [9.3051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al3Co2Pd] _chemical_formula_sum '[Al3 Co2 Pd1]' _cell_volume [73.1765] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.3107 1 Al Al1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.5000 0.5000 0.1561 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
OQMD	350162	NpBiO3	data_[Np1Bi1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4054] _cell_length_b [4.4054] _cell_length_c [4.4054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NpBiO3] _chemical_formula_sum '[Np1 Bi1 O3]' _cell_volume [85.4966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004383289	YTc2Rh	data_[Y1Tc2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0871] _cell_length_b [3.0871] _cell_length_c [7.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YTc2Rh] _chemical_formula_sum '[Y1 Tc2 Rh1]' _cell_volume [70.0721] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5025 1 Tc Tc1 1 0.0000 0.0000 0.0166 1 Tc Tc2 1 0.5000 0.5000 0.1996 1 Rh Rh3 1 0.5000 0.5000 0.7813 1 ]
ALEX_PBE	agm005158878	Ba2ScZnS5	data_[Ba8Sc4Zn4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0276] _cell_length_b [18.1063] _cell_length_c [12.6050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2ScZnS5] _chemical_formula_sum '[Ba8 Sc4 Zn4 S20]' _cell_volume [919.2178] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1193 0.6916 1 Ba Ba1 4 0.0000 0.1292 0.3160 1 Sc Sc2 4 0.0000 0.2067 0.0162 1 Zn Zn3 4 0.0000 0.4366 0.4416 1 S S4 4 0.0000 0.0596 0.0398 1 S S5 4 0.0000 0.2949 0.6501 1 S S6 4 0.0000 0.3077 0.3777 1 S S7 4 0.0000 0.3445 0.0074 1 S S8 4 0.0000 0.4989 0.2836 1 ]
ALEX_PBE	agm002705249	Na2WN	data_[Na8W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6715] _cell_length_b [6.6715] _cell_length_c [6.6715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2WN] _chemical_formula_sum '[Na8 W4 N4]' _cell_volume [296.9383] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 W W1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005454256	SiC	data_[Si3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.0746] _cell_length_b [5.0746] _cell_length_c [2.6681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [SiC] _chemical_formula_sum '[Si3 C3]' _cell_volume [59.5026] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.3333 0.6667 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 C C2 3 0.0000 0.3661 0.0000 1 ]
ALEX_SCAN	agm001784886	NaSb2TePb	data_[Na1Sb2Te1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3129] _cell_length_b [5.3129] _cell_length_c [5.4967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSb2TePb] _chemical_formula_sum '[Na1 Sb2 Te1 Pb1]' _cell_volume [155.1536] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm002265745	CrGa5Ir	data_[Cr1Ga5Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4045] _cell_length_b [4.4045] _cell_length_c [6.0111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrGa5Ir] _chemical_formula_sum '[Cr1 Ga5 Ir1]' _cell_volume [116.6110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2761 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm004364629	CrRe2As	data_[Cr2Re4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9809] _cell_length_b [4.5562] _cell_length_c [8.3400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CrRe2As] _chemical_formula_sum '[Cr2 Re4 As2]' _cell_volume [113.2700] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.2541 1 Re Re1 2 0.0000 0.0000 0.0121 1 Re Re2 2 0.0000 0.5000 0.7501 1 As As3 2 0.0000 0.0000 0.4838 1 ]
ALEX_PBE	agm001255243	Ca5(AcH4)3	data_[Ca40Ac24H96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [13.9884] _cell_length_b [13.9884] _cell_length_c [13.9884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ca5(AcH4)3] _chemical_formula_sum '[Ca40 Ac24 H96]' _cell_volume [2737.1979] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 24 0.0000 0.2500 0.3750 1 Ca Ca1 16 0.0000 0.0000 0.0000 1 Ac Ac2 24 0.0000 0.2500 0.1250 1 H H3 96 0.0134 0.0662 0.6519 1 ]
MP	mp-741	HfO2	data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5564] _cell_length_b [3.3336] _cell_length_c [6.5050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HfO2] _chemical_formula_sum '[Hf4 O8]' _cell_volume [120.4906] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2487 0.7500 0.8921 1 O O1 4 0.0208 0.2500 0.6585 1 O O2 4 0.1395 0.2500 0.0766 1 ]
OQMD	403937	RbAc2Zn	data_[Rb4Ac8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3158] _cell_length_b [8.3158] _cell_length_c [8.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbAc2Zn] _chemical_formula_sum '[Rb4 Ac8 Zn4]' _cell_volume [575.0690] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Ac Ac1 8 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001493649	ReHgMoAu2	data_[Re1Hg1Mo1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0095] _cell_length_b [5.0095] _cell_length_c [5.2135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReHgMoAu2] _chemical_formula_sum '[Re1 Hg1 Mo1 Au2]' _cell_volume [130.8336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
QE_TB	JQE-74818	NaAsH	data_[Na4As4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.1335] _cell_length_b [5.1335] _cell_length_c [5.1335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaAsH] _chemical_formula_sum '[Na4 As4 H4]' _cell_volume [135.2845] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.7500 1 As As1 4 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm006089882	Rb12Au6O	data_[Rb36Au18O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.9894] _cell_length_b [14.9894] _cell_length_c [13.9742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Rb12Au6O] _chemical_formula_sum '[Rb36 Au18 O3]' _cell_volume [2719.0887] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 18 0.0324 0.2143 0.3960 1 Rb Rb1 18 0.0518 0.1785 0.8907 1 Au Au2 18 0.0523 0.4396 0.3142 1 O O3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001617193	LiPdRh2N	data_[Li1Pd1Rh2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9643] _cell_length_b [3.9643] _cell_length_c [4.1185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiPdRh2N] _chemical_formula_sum '[Li1 Pd1 Rh2 N1]' _cell_volume [64.7260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001535444	Nb2TePtPb	data_[Nb2Te1Pt1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0353] _cell_length_b [5.0353] _cell_length_c [5.4932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2TePtPb] _chemical_formula_sum '[Nb2 Te1 Pt1 Pb1]' _cell_volume [139.2792] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005862188	SiBi2O5	data_[Si8Bi16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.9657] _cell_length_b [7.0571] _cell_length_c [11.0791] _cell_angle_alpha [90.0000] _cell_angle_beta [122.6197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SiBi2O5] _chemical_formula_sum '[Si8 Bi16 O40]' _cell_volume [985.5403] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 8 0.1818 0.0893 0.3033 1 Bi Bi1 8 0.0425 0.2499 0.4809 1 Bi Bi2 8 0.1469 0.3949 0.8430 1 O O3 8 0.0149 0.4041 0.8948 1 O O4 8 0.0971 0.0121 0.1383 1 O O5 8 0.1257 0.2799 0.3213 1 O O6 8 0.1975 0.0692 0.9223 1 O O7 8 0.2025 0.3621 0.6743 1 ]
OQMD	754585	TiHg	data_[Ti4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3560] _cell_length_b [4.8264] _cell_length_c [5.8295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiHg] _chemical_formula_sum '[Ti4 Hg4]' _cell_volume [150.6924] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1034 0.7500 0.6208 1 Hg Hg1 4 0.1065 0.7500 0.1211 1 ]
ALEX_PBE	agm004503315	Ce2Sc(PRh4)3	data_[Ce6Sc3P9Rh36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6862] _cell_length_b [8.6862] _cell_length_c [13.4826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Sc(PRh4)3] _chemical_formula_sum '[Ce6 Sc3 P9 Rh36]' _cell_volume [880.9783] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.3837 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 P P2 9 0.0000 0.5000 0.5000 1 Rh Rh3 18 0.0206 0.5103 0.3289 1 Rh Rh4 18 0.0421 0.5210 0.8709 1 ]
ALEX_PBE	agm003770495	PaNi6C	data_[Pa3Ni18C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0603] _cell_length_b [5.0603] _cell_length_c [13.8550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaNi6C] _chemical_formula_sum '[Pa3 Ni18 C3]' _cell_volume [307.2482] _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 [ Pa Pa0 3 -0.0000 -0.0000 0.5000 1 Ni Ni1 18 0.0104 0.5052 0.4118 1 C C2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002772814	KHfN2	data_[K3Hf3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3548] _cell_length_b [3.3548] _cell_length_c [21.3139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KHfN2] _chemical_formula_sum '[K3 Hf3 N6]' _cell_volume [207.7492] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Hf Hf1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.1177 1 ]
ALEX_PBE	agm003028456	Zn2Sb2Br	data_[Zn4Sb4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4192] _cell_length_b [8.4192] _cell_length_c [3.3062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2Sb2Br] _chemical_formula_sum '[Zn4 Sb4 Br2]' _cell_volume [234.3551] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1558 0.3442 0.0000 1 Sb Sb1 4 0.1416 0.6416 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001449195	InTcBi2H	data_[In1Tc1Bi2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6806] _cell_length_b [4.6806] _cell_length_c [4.8599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InTcBi2H] _chemical_formula_sum '[In1 Tc1 Bi2 H1]' _cell_volume [106.4725] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
OQMD	1117594	Y2ScTa	data_[Y8Sc4Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3774] _cell_length_b [7.3774] _cell_length_c [7.3774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2ScTa] _chemical_formula_sum '[Y8 Sc4 Ta4]' _cell_volume [401.5307] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Ta Ta3 4 0.2500 0.2500 0.7500 1 ]
OQMD	1235456	Hg2RhAu2	data_[Hg4Rh2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9884] _cell_length_b [3.9884] _cell_length_c [12.5832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hg2RhAu2] _chemical_formula_sum '[Hg4 Rh2 Au4]' _cell_volume [200.1649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.0000 0.3992 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.2500 1 ]
OQMD	754956	TiNb	data_[Ti12Nb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.7297] _cell_length_b [16.0436] _cell_length_c [4.6365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [TiNb] _chemical_formula_sum '[Ti12 Nb12]' _cell_volume [426.2036] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0159 0.1272 0.7500 1 Ti Ti1 4 0.2865 0.2066 0.2500 1 Ti Ti2 4 0.4893 0.6246 0.7500 1 Nb Nb3 4 0.1763 0.0409 0.2500 1 Nb Nb4 4 0.2107 0.7047 0.2500 1 Nb Nb5 4 0.3225 0.5396 0.2500 1 ]
ALEX_PBE	agm001636574	KNaGa2Ni	data_[K1Na1Ga2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6570] _cell_length_b [4.6570] _cell_length_c [5.4819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaGa2Ni] _chemical_formula_sum '[K1 Na1 Ga2 Ni1]' _cell_volume [118.8867] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003478160	Ac5InIr2	data_[Ac20In4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.4229] _cell_length_b [8.4229] _cell_length_c [14.9562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ac5InIr2] _chemical_formula_sum '[Ac20 In4 Ir8]' _cell_volume [1061.0779] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 16 0.1610 0.3390 0.3692 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.2500 1 Ir Ir3 8 0.1403 0.3597 0.0000 1 ]
ALEX_PBE	agm003401382	Rb2Na2Hg	data_[Rb8Na8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.2026] _cell_length_b [21.6020] _cell_length_c [9.2948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2Na2Hg] _chemical_formula_sum '[Rb8 Na8 Hg4]' _cell_volume [1044.6113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2340 0.5866 1 Rb Rb1 4 0.0000 0.4440 0.2883 1 Na Na2 4 0.0000 0.0846 0.1348 1 Na Na3 4 0.0000 0.3764 0.8760 1 Hg Hg4 4 0.0000 0.0508 0.4799 1 ]
OQMD	1141400	Tl2SnAu	data_[Tl8Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4354] _cell_length_b [7.4354] _cell_length_c [7.4354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tl2SnAu] _chemical_formula_sum '[Tl8 Sn4 Au4]' _cell_volume [411.0738] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm002019625	TaAlCrCdAu	data_[Ta2Al2Cr2Cd2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.9894] _cell_length_b [4.2379] _cell_length_c [2.8560] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9862] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaAlCrCdAu] _chemical_formula_sum '[Ta2 Al2 Cr2 Cd2 Au2]' _cell_volume [168.0639] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0338 0.5000 0.9949 1 Al Al1 2 0.2065 0.5000 0.7242 1 Cr Cr2 2 0.1265 0.0000 0.2988 1 Cd Cd3 2 0.4204 0.5000 0.4368 1 Au Au4 2 0.3125 0.0000 0.8903 1 ]
ALEX_PBE	agm004756518	BaHg(PtPb)2	data_[Ba2Hg2Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.5271] _cell_length_b [13.8046] _cell_length_c [4.6219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [BaHg(PtPb)2] _chemical_formula_sum '[Ba2 Hg2 Pt4 Pb4]' _cell_volume [352.6430] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.2039 0.8412 0.5000 1 Pb Pb3 4 0.2184 0.7231 0.0000 1 ]
ALEX_PBE	agm006183009	Ho4F	data_[Ho4F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0065] _cell_length_b [5.0065] _cell_length_c [5.0065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ho4F] _chemical_formula_sum '[Ho4 F1]' _cell_volume [125.4884] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001427748	BaVSiO2	data_[Ba1V1Si1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0123] _cell_length_b [4.0123] _cell_length_c [5.6143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaVSiO2] _chemical_formula_sum '[Ba1 V1 Si1 O2]' _cell_volume [90.3822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 V V1 1 0.5000 0.5000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm002872418	Te2AuO	data_[Te8Au4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.3348] _cell_length_b [5.3348] _cell_length_c [13.5681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Te2AuO] _chemical_formula_sum '[Te8 Au4 O4]' _cell_volume [386.1560] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 8 0.1696 0.2500 0.6250 1 Au Au1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002480861	GaSnGe3	data_[Ga1Sn1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9642] _cell_length_b [4.9642] _cell_length_c [4.9642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaSnGe3] _chemical_formula_sum '[Ga1 Sn1 Ge3]' _cell_volume [122.3320] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Ge Ge2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001953792	NdTm2Ga	data_[Nd3Tm6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9743] _cell_length_b [4.9743] _cell_length_c [15.7936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdTm2Ga] _chemical_formula_sum '[Nd3 Tm6 Ga3]' _cell_volume [338.4419] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 -0.0000 -0.0000 0.5000 1 Tm Tm1 6 0.0000 0.0000 0.2754 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003568199	La5NdAl3	data_[La10Nd2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.4385] _cell_length_b [9.4385] _cell_length_c [7.0190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [La5NdAl3] _chemical_formula_sum '[La10 Nd2 Al6]' _cell_volume [541.5168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.3365 0.7500 1 La La1 4 0.3333 0.6667 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Al Al3 6 0.0000 0.3284 0.2500 1 ]
ALEX_PBE	agm005710304	Rb6Os3O14	data_[Rb6Os3O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.0042] _cell_length_b [10.0042] _cell_length_c [6.0250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [143] _chemical_formula_structural [Rb6Os3O14] _chemical_formula_sum '[Rb6 Os3 O14]' _cell_volume [522.2210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.2999 0.2182 0.2714 1 Rb Rb1 3 0.4578 0.0198 0.8226 1 Os Os2 1 0.0000 0.0000 0.8182 1 Os Os3 1 0.3333 0.6667 0.3768 1 Os Os4 1 0.6667 0.3333 0.4340 1 O O5 3 0.0550 0.1855 0.9267 1 O O6 3 0.2161 0.7384 0.4785 1 O O7 3 0.4916 0.2744 0.6145 1 O O8 3 0.5487 0.1583 0.2552 1 O O9 1 0.0000 0.0000 0.5235 1 O O10 1 0.3333 0.6667 0.0838 1 ]

ALEX_PBE

agm001916977

PrNdAgCl

data_[Pr4Nd4Ag4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4637] _cell_length_b [7.4637] _cell_length_c [7.4637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrNdAgCl] _chemical_formula_sum '[Pr4 Nd4 Ag4 Cl4]' _cell_volume [415.7763] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Cl Cl3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004130735

Ca2ScFe

data_[Ca4Sc2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4570] _cell_length_b [5.7300] _cell_length_c [10.7779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ca2ScFe] _chemical_formula_sum '[Ca4 Sc2 Fe2]' _cell_volume [213.4981] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9939 1 Ca Ca1 2 0.0000 0.5000 0.8028 1 Sc Sc2 2 0.0000 0.5000 0.1837 1 Fe Fe3 2 0.0000 0.0000 0.5196 1 ]

ALEX_PBE

agm001408219

BaCaNdEu

data_[Ba4Ca4Nd4Eu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8858] _cell_length_b [8.8858] _cell_length_c [8.8858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaNdEu] _chemical_formula_sum '[Ba4 Ca4 Nd4 Eu4]' _cell_volume [701.5913] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.7500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Nd Nd2 4 0.2500 0.2500 0.2500 1 Eu Eu3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003882296

CrW2Cl

data_[Cr2W4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9140] _cell_length_b [4.5145] _cell_length_c [9.3009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CrW2Cl] _chemical_formula_sum '[Cr2 W4 Cl2]' _cell_volume [122.3562] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 W W1 4 0.0000 0.5000 0.2705 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]

OQMD

369792

GeSbOs2

data_[Ge4Sb4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3545] _cell_length_b [6.3545] _cell_length_c [6.3545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeSbOs2] _chemical_formula_sum '[Ge4 Sb4 Os8]' _cell_volume [256.5931] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005004787

AcMgIn2Pd

data_[Ac2Mg2In4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3412] _cell_length_b [4.6487] _cell_length_c [12.7776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AcMgIn2Pd] _chemical_formula_sum '[Ac2 Mg2 In4 Pd2]' _cell_volume [257.8651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.4308 1 Mg Mg1 2 0.0000 0.5000 0.1982 1 In In2 2 0.0000 0.0000 0.0461 1 In In3 2 0.0000 0.5000 0.7054 1 Pd Pd4 2 0.0000 0.0000 0.8317 1 ]

ALEX_PBE

agm001979867

Ca2NdF

data_[Ca6Nd3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6040] _cell_length_b [3.6040] _cell_length_c [30.2908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2NdF] _chemical_formula_sum '[Ca6 Nd3 F3]' _cell_volume [340.7244] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.1144 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 F F2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm004718902

Rb4La3YTe8

data_[Rb12La9Y3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3806] _cell_length_b [9.3806] _cell_length_c [25.6331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4La3YTe8] _chemical_formula_sum '[Rb12 La9 Y3 Te24]' _cell_volume [1953.4028] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 La La2 9 0.0000 0.5000 0.0000 1 Y Y3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0098 0.5049 0.7345 1 Te Te5 6 0.0000 0.0000 0.2640 1 ]

ALEX_PBE

agm005216196

CeHoFeC

data_[Ce2Ho2Fe2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6388] _cell_length_b [3.6388] _cell_length_c [10.9776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeHoFeC] _chemical_formula_sum '[Ce2 Ho2 Fe2 C2]' _cell_volume [145.3538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.5000 1 Ho Ho1 2 0.0000 0.5000 0.1973 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 C C3 2 0.0000 0.5000 0.9234 1 ]

ALEX_PBE

agm005840435

Li7N2Cl

data_[Li21N6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6503] _cell_length_b [3.6503] _cell_length_c [31.6193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li7N2Cl] _chemical_formula_sum '[Li21 N6 Cl3]' _cell_volume [364.8779] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.1228 1 Li Li1 6 0.0000 0.0000 0.2784 1 Li Li2 6 0.0000 0.0000 0.4002 1 Li Li3 3 0.0000 0.0000 0.0000 1 N N4 6 0.0000 0.0000 0.0615 1 Cl Cl5 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm004153046

TcHg2Os

data_[Tc2Hg4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8880] _cell_length_b [4.9779] _cell_length_c [9.8658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TcHg2Os] _chemical_formula_sum '[Tc2 Hg4 Os2]' _cell_volume [141.8344] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.5000 0.2516 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005675620

Ce2RhAu6

data_[Ce4Rh2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9932] _cell_length_b [3.9743] _cell_length_c [7.1633] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2187] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2RhAu6] _chemical_formula_sum '[Ce4 Rh2 Au12]' _cell_volume [366.1067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0564 0.0000 0.8048 1 Rh Rh1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.1097 0.5000 0.1750 1 Au Au3 4 0.1687 0.0000 0.5071 1 Au Au4 4 0.2293 0.5000 0.8307 1 ]

ALEX_PBE

agm005079510

ZnSbRhO6

data_[Zn2Sb2Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2130] _cell_length_b [5.2130] _cell_length_c [8.9554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [ZnSbRhO6] _chemical_formula_sum '[Zn2 Sb2 Rh2 O12]' _cell_volume [210.7625] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.3333 0.6667 0.7500 1 Rh Rh2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0044 0.3526 0.1305 1 ]

ALEX_PBE

agm001655759

InIrPb2I

data_[In1Ir1Pb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4167] _cell_length_b [5.4167] _cell_length_c [5.2767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InIrPb2I] _chemical_formula_sum '[In1 Ir1 Pb2 I1]' _cell_volume [154.8233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005578760

Ga2(PdAu)3

data_[Ga2Pd3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.0409] _cell_length_b [7.0409] _cell_length_c [3.0491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ga2(PdAu)3] _chemical_formula_sum '[Ga2 Pd3 Au3]' _cell_volume [130.9071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.0000 1 Pd Pd1 3 0.0000 0.5986 0.5000 1 Au Au2 3 0.0000 0.2370 0.0000 1 ]

ALEX_PBE

agm005008986

LaAlNi2H

data_[La4Al4Ni8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9505] _cell_length_b [10.7830] _cell_length_c [6.8622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaAlNi2H] _chemical_formula_sum '[La4 Al4 Ni8 H4]' _cell_volume [292.3186] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0706 0.2500 1 Al Al1 4 0.0000 0.2125 0.7500 1 Ni Ni2 8 0.0000 0.3386 0.0575 1 H H3 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005750406

Mg6HgIr2

data_[Mg6Hg1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5916] _cell_length_b [4.5916] _cell_length_c [9.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg6HgIr2] _chemical_formula_sum '[Mg6 Hg1 Ir2]' _cell_volume [164.3376] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3073 1 Mg Mg1 2 0.3333 0.6667 0.8883 1 Mg Mg2 2 0.3333 0.6667 0.5652 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 Ir Ir4 2 0.3333 0.6667 0.2649 1 ]

ALEX_PBE

agm002871645

ZnFe2O

data_[Zn4Fe8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9066] _cell_length_b [5.9066] _cell_length_c [7.4673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnFe2O] _chemical_formula_sum '[Zn4 Fe8 O4]' _cell_volume [260.5185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Fe Fe1 8 0.1663 0.7500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004841572

HfSc(PaN2)2

data_[Hf1Sc1Pa2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.6991] _cell_length_b [3.2927] _cell_length_c [5.9633] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HfSc(PaN2)2] _chemical_formula_sum '[Hf1 Sc1 Pa2 N4]' _cell_volume [106.0599] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.0000 1 Pa Pa2 1 0.0000 0.5000 0.5000 1 Pa Pa3 1 0.5000 0.0000 0.5000 1 N N4 2 0.2379 0.5000 0.2216 1 N N5 2 0.2547 0.0000 0.7754 1 ]

ALEX_PBE

agm001328758

AcDyTlCd

data_[Ac4Dy4Tl4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9120] _cell_length_b [7.9120] _cell_length_c [7.9120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcDyTlCd] _chemical_formula_sum '[Ac4 Dy4 Tl4 Cd4]' _cell_volume [495.2978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]

OQMD

540183

CrBW2

data_[Cr4B4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8715] _cell_length_b [5.8715] _cell_length_c [5.8715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrBW2] _chemical_formula_sum '[Cr4 B4 W8]' _cell_volume [202.4132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2500 0.2500 0.2500 1 ]

QE_TB

JQE-508731

Hg3As2

data_[Hg9As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2056] _cell_length_b [4.2056] _cell_length_c [22.3194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hg3As2] _chemical_formula_sum '[Hg9 As6]' _cell_volume [341.8717] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 3 0.0000 0.0000 0.0327 1 Hg Hg1 3 0.0000 0.0000 0.5771 1 Hg Hg2 3 0.0000 0.0000 0.8095 1 As As3 3 0.0000 0.0000 0.1920 1 As As4 3 0.0000 0.0000 0.6917 1 ]

ALEX_PBE

agm005880097

Y12Er3In

data_[Y12Er3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9693] _cell_length_b [4.9693] _cell_length_c [20.1947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y12Er3In] _chemical_formula_sum '[Y12 Er3 In1]' _cell_volume [498.6870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.1211 1 Y Y1 4 0.0000 0.5000 0.3736 1 Y Y2 2 0.5000 0.5000 0.2450 1 Y Y3 1 0.5000 0.5000 0.0000 1 Y Y4 1 0.5000 0.5000 0.5000 1 Er Er5 2 0.0000 0.0000 0.2487 1 Er Er6 1 0.0000 0.0000 0.5000 1 In In7 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002985536

K2SrSn2

data_[K4Sr2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0838] _cell_length_b [10.0838] _cell_length_c [3.6191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2SrSn2] _chemical_formula_sum '[K4 Sr2 Sn4]' _cell_volume [367.9987] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1169 0.3831 0.0000 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1820 0.6820 0.5000 1 ]

ALEX_PBE

agm004645887

Pu2Tl3CrTe6

data_[Pu4Tl6Cr2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5562] _cell_length_b [13.0855] _cell_length_c [8.4930] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu2Tl3CrTe6] _chemical_formula_sum '[Pu4 Tl6 Cr2 Te12]' _cell_volume [801.3271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.3352 0.0000 1 Tl Tl1 4 0.0000 0.1761 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Cr Cr3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2213 0.1548 0.2021 1 Te Te5 4 0.2391 0.0000 0.7884 1 ]

MP

mp-1186953

Sc2ZnAg

data_[Sc8Zn4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8033] _cell_length_b [6.8033] _cell_length_c [6.8033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2ZnAg] _chemical_formula_sum '[Sc8 Zn4 Ag4]' _cell_volume [314.8831] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002486199

ZrSn3Ge

data_[Zr1Sn3Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2421] _cell_length_b [5.2421] _cell_length_c [5.2421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrSn3Ge] _chemical_formula_sum '[Zr1 Sn3 Ge1]' _cell_volume [144.0542] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002977332

Rb2FePd2

data_[Rb4Fe2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7112] _cell_length_b [6.7112] _cell_length_c [5.6925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb2FePd2] _chemical_formula_sum '[Rb4 Fe2 Pd4]' _cell_volume [256.3956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1801 0.6801 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1418 0.3582 0.0000 1 ]

ALEX_PBE

agm001156360

CsEuPb2

data_[Cs1Eu1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Eu 1.2000 1.8500 1.1985 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2632] _cell_length_b [4.2632] _cell_length_c [8.8280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsEuPb2] _chemical_formula_sum '[Cs1 Eu1 Pb2]' _cell_volume [160.4497] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Eu Eu1 1 0.5000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.1871 1 ]

OQMD

872185

TbSmEr

data_[Tb4Sm4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6755] _cell_length_b [7.6755] _cell_length_c [7.6755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbSmEr] _chemical_formula_sum '[Tb4 Sm4 Er4]' _cell_volume [452.1936] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Er Er2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003822735

CaScBr

data_[Ca4Sc4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.8676] _cell_length_b [5.9963] _cell_length_c [14.4374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [CaScBr] _chemical_formula_sum '[Ca4 Sc4 Br4]' _cell_volume [334.8242] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.3386 1 Sc Sc1 4 0.0000 0.0000 0.6551 1 Br Br2 4 0.0000 0.0000 0.0063 1 ]

OQMD

1149080

LuSn2Pt

data_[Lu4Sn8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2661] _cell_length_b [6.2661] _cell_length_c [6.2661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuSn2Pt] _chemical_formula_sum '[Lu4 Sn8 Pt4]' _cell_volume [246.0308] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm006047692

CsSn4S7

data_[Cs2Sn8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [17.3744] _cell_length_b [6.4615] _cell_length_c [6.5980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [CsSn4S7] _chemical_formula_sum '[Cs2 Sn8 S14]' _cell_volume [740.7248] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.7844 0.4591 1 Sn Sn1 4 0.1060 0.2001 0.9055 1 Sn Sn2 4 0.2484 0.2669 0.4426 1 S S3 4 0.0955 0.2859 0.5534 1 S S4 4 0.0992 0.8339 0.9648 1 S S5 4 0.2318 0.3318 0.0306 1 S S6 2 0.0000 0.3595 0.0922 1 ]

ALEX_SCAN

agm003859620

Ba2CaSi

data_[Ba4Ca2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6678] _cell_length_b [5.2840] _cell_length_c [11.2358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba2CaSi] _chemical_formula_sum '[Ba4 Ca2 Si2]' _cell_volume [277.1290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2146 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.0000 0.5000 1 ]

OQMD

359607

In2W2O5

data_[In2W2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3411] _cell_length_b [3.3411] _cell_length_c [10.2950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2W2O5] _chemical_formula_sum '[In2 W2 O5]' _cell_volume [114.9210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.5000 0.5000 0.2672 1 W W1 1 0.0000 0.0000 0.0000 1 W W2 1 0.0000 0.0000 0.5000 1 O O3 4 0.0000 0.5000 0.1167 1 O O4 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004081042

SrLiCr

data_[Sr1Li1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5754] _cell_length_b [4.5754] _cell_length_c [4.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SrLiCr] _chemical_formula_sum '[Sr1 Li1 Cr1]' _cell_volume [87.4941] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.6667 0.3333 0.5000 1 Li Li1 1 0.3333 0.6667 0.0000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004983620

AcDy6HoEr2

data_[Ac4Dy24Ho4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2140] _cell_length_b [15.1680] _cell_length_c [9.4778] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8262] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcDy6HoEr2] _chemical_formula_sum '[Ac4 Dy24 Ho4 Er8]' _cell_volume [1319.8927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0307 0.7500 1 Dy Dy1 8 0.0602 0.1880 0.4429 1 Dy Dy2 8 0.1004 0.3885 0.6159 1 Dy Dy3 8 0.2167 0.2292 0.8193 1 Ho Ho4 4 0.0000 0.4123 0.2500 1 Er Er5 8 0.2398 0.4435 0.9507 1 ]

ALEX_PBE

agm005698655

RbBrN2

data_[Rb4Br4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7559] _cell_length_b [18.7693] _cell_length_c [6.0498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbBrN2] _chemical_formula_sum '[Rb4 Br4 N8]' _cell_volume [767.1365] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2132 0.7500 1 Br Br1 4 0.0000 0.2952 0.2500 1 N N2 8 0.0000 0.0783 0.1580 1 ]

ALEX_PBE

agm004752971

BaEr(CdIn)2

data_[Ba1Er1Cd2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9887] _cell_length_b [4.9887] _cell_length_c [8.2538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaEr(CdIn)2] _chemical_formula_sum '[Ba1 Er1 Cd2 In2]' _cell_volume [177.8911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.3333 0.6667 0.6900 1 In In3 2 0.3333 0.6667 0.2970 1 ]

ALEX_PBE

agm005891321

HoMg2In9

data_[Ho1Mg2In9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6382] _cell_length_b [4.6382] _cell_length_c [13.8894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoMg2In9] _chemical_formula_sum '[Ho1 Mg2 In9]' _cell_volume [298.7990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.3307 1 In In2 4 0.0000 0.5000 0.1701 1 In In3 2 0.0000 0.5000 0.5000 1 In In4 2 0.5000 0.5000 0.3330 1 In In5 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm004503802

Nd2Mn(Al4Fe)3

data_[Nd6Mn3Al36Fe9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3909] _cell_length_b [9.3909] _cell_length_c [17.2354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2Mn(Al4Fe)3] _chemical_formula_sum '[Nd6 Mn3 Al36 Fe9]' _cell_volume [1316.3406] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.2702 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0317 0.5158 0.6348 1 Al Al3 18 0.0984 0.5492 0.7960 1 Fe Fe4 9 0.0000 0.5000 0.5000 1 ]

OQMD

440632

CsU2Ta

data_[Cs4U8Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4016] _cell_length_b [7.4016] _cell_length_c [7.4016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsU2Ta] _chemical_formula_sum '[Cs4 U8 Ta4]' _cell_volume [405.4876] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 U U1 8 0.2500 0.2500 0.2500 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 ]

OQMD

534359

Tb2MgCu

data_[Tb8Mg4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2175] _cell_length_b [7.2175] _cell_length_c [7.2175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2MgCu] _chemical_formula_sum '[Tb8 Mg4 Cu4]' _cell_volume [375.9834] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001346177

ThPaCuOs

data_[Th4Pa4Cu4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0038] _cell_length_b [7.0038] _cell_length_c [7.0038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThPaCuOs] _chemical_formula_sum '[Th4 Pa4 Cu4 Os4]' _cell_volume [343.5577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm003785218

AlIn2Cu

data_[Al1In2Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0223] _cell_length_b [4.0291] _cell_length_c [6.5940] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9432] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AlIn2Cu] _chemical_formula_sum '[Al1 In2 Cu1]' _cell_volume [80.1068] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.5000 0.0000 1 In In1 2 0.4979 0.0000 0.7335 1 Cu Cu2 1 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm003693651

La6Pr12Dy

data_[La18Pr36Dy3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.4916] _cell_length_b [12.4916] _cell_length_c [15.4412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La6Pr12Dy] _chemical_formula_sum '[La18 Pr36 Dy3]' _cell_volume [2086.6305] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0139 0.5921 0.6870 1 Pr Pr1 18 0.0052 0.8321 0.8110 1 Pr Pr2 18 0.0509 0.1983 0.4167 1 Dy Dy3 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003764784

LaDyY6

data_[La3Dy3Y18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6929] _cell_length_b [9.6929] _cell_length_c [9.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LaDyY6] _chemical_formula_sum '[La3 Dy3 Y18]' _cell_volume [810.5841] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Y Y1 18 0.0010 0.2932 0.2521 1 Dy Dy2 3 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002048082

SnP2C

data_[Sn2P4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3658] _cell_length_b [2.9158] _cell_length_c [12.5203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SnP2C] _chemical_formula_sum '[Sn2 P4 C2]' _cell_volume [159.3795] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.5000 0.0000 0.4607 1 P P1 2 0.0000 0.0000 0.3125 1 P P2 2 0.0000 0.0000 0.5915 1 C C3 2 0.0000 0.0000 0.7321 1 ]

ALEX_PBE

agm003444999

Pm4YIn2

data_[Pm8Y2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9357] _cell_length_b [5.9357] _cell_length_c [12.8840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm4YIn2] _chemical_formula_sum '[Pm8 Y2 In4]' _cell_volume [453.9320] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.2500 1 Y Y2 2 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.0000 0.3774 1 ]

ALEX_SCAN

agm003878748

CuOsRu2

data_[Cu2Os2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6759] _cell_length_b [3.6759] _cell_length_c [7.7730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CuOsRu2] _chemical_formula_sum '[Cu2 Os2 Ru4]' _cell_volume [105.0286] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]

OQMD

1384526

HgAsO3

data_[Hg2As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.6976] _cell_length_b [4.7828] _cell_length_c [8.2300] _cell_angle_alpha [92.4646] _cell_angle_beta [100.7845] _cell_angle_gamma [90.8768] _symmetry_Int_Tables_number [2] _chemical_formula_structural [HgAsO3] _chemical_formula_sum '[Hg2 As2 O6]' _cell_volume [142.8019] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.2817 0.1561 0.4014 1 As As1 2 0.1914 0.3647 0.8663 1 O O2 2 0.1250 0.5127 0.6782 1 O O3 2 0.1833 0.0172 0.8513 1 O O4 2 0.2847 0.5315 0.0819 1 ]

ALEX_PBE

agm005163064

NdPa2BeN5

data_[Nd4Pa8Be4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pa 1.5000 1.8000 1.0400 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3243] _cell_length_b [16.5085] _cell_length_c [8.9395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NdPa2BeN5] _chemical_formula_sum '[Nd4 Pa8 Be4 N20]' _cell_volume [490.5974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2167 0.9929 1 Pa Pa1 4 0.0000 0.0910 0.6828 1 Pa Pa2 4 0.0000 0.0987 0.2949 1 Be Be3 4 0.0000 0.4542 0.4612 1 N N4 4 0.0000 0.0316 0.0428 1 N N5 4 0.0000 0.3227 0.6966 1 N N6 4 0.0000 0.3532 0.3442 1 N N7 4 0.0000 0.3667 0.0198 1 N N8 4 0.0000 0.4935 0.7888 1 ]

ALEX_SCAN

agm001719210

MgMnN2F

data_[Mg1Mn1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0388] _cell_length_b [4.0388] _cell_length_c [3.6065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgMnN2F] _chemical_formula_sum '[Mg1 Mn1 N2 F1]' _cell_volume [58.8304] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004843177

AcTb(NdSb2)2

data_[Ac1Tb1Nd2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9083] _cell_length_b [4.5710] _cell_length_c [7.9147] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcTb(NdSb2)2] _chemical_formula_sum '[Ac1 Tb1 Nd2 Sb4]' _cell_volume [269.8481] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.5000 0.0000 1 Tb Tb1 1 0.5000 0.0000 0.0000 1 Nd Nd2 1 0.0000 0.0000 0.5000 1 Nd Nd3 1 0.5000 0.5000 0.5000 1 Sb Sb4 2 0.2599 0.5000 0.7504 1 Sb Sb5 2 0.2625 0.0000 0.2571 1 ]

OQMD

409485

TbY2Nb

data_[Tb4Y8Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5615] _cell_length_b [7.5615] _cell_length_c [7.5615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbY2Nb] _chemical_formula_sum '[Tb4 Y8 Nb4]' _cell_volume [432.3426] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.2500 0.2500 0.2500 1 Nb Nb2 4 0.0000 0.0000 0.5000 1 ]

OQMD

1259294

LiLaNiO3

data_[Li4La4Ni4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6661] _cell_length_b [7.6455] _cell_length_c [10.4708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiLaNiO3] _chemical_formula_sum '[Li4 La4 Ni4 O12]' _cell_volume [293.4939] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2586 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.4303 0.7500 1 O O3 8 0.0000 0.3277 0.5880 1 O O4 4 0.0000 0.0104 0.7500 1 ]

OQMD

1624898

ErMg6In

data_[Er1Mg6In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.6253] _cell_length_b [6.6253] _cell_length_c [5.1239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ErMg6In] _chemical_formula_sum '[Er1 Mg6 In1]' _cell_volume [194.7812] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 Mg Mg1 3 0.0095 0.5048 0.0000 1 Mg Mg2 3 0.1686 0.3372 0.5000 1 In In3 1 0.6667 0.3333 0.5000 1 ]

JARVIS-DFT

JVASP-132272

Mn28V

data_[Mn56V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.5615] _cell_length_b [8.5615] _cell_length_c [8.5615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Mn28V] _chemical_formula_sum '[Mn56 V2]' _cell_volume [627.5567] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24 0.0379 0.3565 0.3565 1 Mn Mn1 24 0.0890 0.0890 0.2826 1 Mn Mn2 8 0.1839 0.1839 0.8161 1 V V3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005451279

TeAsOs4

data_[Te4As4Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4862] _cell_length_b [7.4862] _cell_length_c [7.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TeAsOs4] _chemical_formula_sum '[Te4 As4 Os16]' _cell_volume [419.5566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.0000 1 Os Os2 16 0.1253 0.1253 0.6253 1 ]

ALEX_PBE

agm001616214

BaNaSr2P

data_[Ba1Na1Sr2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0172] _cell_length_b [6.0172] _cell_length_c [6.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNaSr2P] _chemical_formula_sum '[Ba1 Na1 Sr2 P1]' _cell_volume [231.5317] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Sr Sr2 2 0.0000 0.5000 0.0000 1 P P3 1 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002327378

Al3Co2Pd

data_[Al3Co2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8043] _cell_length_b [2.8043] _cell_length_c [9.3051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al3Co2Pd] _chemical_formula_sum '[Al3 Co2 Pd1]' _cell_volume [73.1765] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.3107 1 Al Al1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.5000 0.5000 0.1561 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]

OQMD

350162

NpBiO3

data_[Np1Bi1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4054] _cell_length_b [4.4054] _cell_length_c [4.4054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NpBiO3] _chemical_formula_sum '[Np1 Bi1 O3]' _cell_volume [85.4966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004383289

YTc2Rh

data_[Y1Tc2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0871] _cell_length_b [3.0871] _cell_length_c [7.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YTc2Rh] _chemical_formula_sum '[Y1 Tc2 Rh1]' _cell_volume [70.0721] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5025 1 Tc Tc1 1 0.0000 0.0000 0.0166 1 Tc Tc2 1 0.5000 0.5000 0.1996 1 Rh Rh3 1 0.5000 0.5000 0.7813 1 ]

ALEX_PBE

agm005158878

Ba2ScZnS5

data_[Ba8Sc4Zn4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0276] _cell_length_b [18.1063] _cell_length_c [12.6050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2ScZnS5] _chemical_formula_sum '[Ba8 Sc4 Zn4 S20]' _cell_volume [919.2178] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1193 0.6916 1 Ba Ba1 4 0.0000 0.1292 0.3160 1 Sc Sc2 4 0.0000 0.2067 0.0162 1 Zn Zn3 4 0.0000 0.4366 0.4416 1 S S4 4 0.0000 0.0596 0.0398 1 S S5 4 0.0000 0.2949 0.6501 1 S S6 4 0.0000 0.3077 0.3777 1 S S7 4 0.0000 0.3445 0.0074 1 S S8 4 0.0000 0.4989 0.2836 1 ]

ALEX_PBE

agm002705249

Na2WN

data_[Na8W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6715] _cell_length_b [6.6715] _cell_length_c [6.6715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2WN] _chemical_formula_sum '[Na8 W4 N4]' _cell_volume [296.9383] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 W W1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005454256

SiC

data_[Si3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.0746] _cell_length_b [5.0746] _cell_length_c [2.6681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [SiC] _chemical_formula_sum '[Si3 C3]' _cell_volume [59.5026] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.3333 0.6667 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 C C2 3 0.0000 0.3661 0.0000 1 ]

ALEX_SCAN

agm001784886

NaSb2TePb

data_[Na1Sb2Te1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3129] _cell_length_b [5.3129] _cell_length_c [5.4967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSb2TePb] _chemical_formula_sum '[Na1 Sb2 Te1 Pb1]' _cell_volume [155.1536] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm002265745

CrGa5Ir

data_[Cr1Ga5Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4045] _cell_length_b [4.4045] _cell_length_c [6.0111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrGa5Ir] _chemical_formula_sum '[Cr1 Ga5 Ir1]' _cell_volume [116.6110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2761 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm004364629

CrRe2As

data_[Cr2Re4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9809] _cell_length_b [4.5562] _cell_length_c [8.3400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CrRe2As] _chemical_formula_sum '[Cr2 Re4 As2]' _cell_volume [113.2700] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.2541 1 Re Re1 2 0.0000 0.0000 0.0121 1 Re Re2 2 0.0000 0.5000 0.7501 1 As As3 2 0.0000 0.0000 0.4838 1 ]

ALEX_PBE

agm001255243

Ca5(AcH4)3

data_[Ca40Ac24H96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [13.9884] _cell_length_b [13.9884] _cell_length_c [13.9884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ca5(AcH4)3] _chemical_formula_sum '[Ca40 Ac24 H96]' _cell_volume [2737.1979] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 24 0.0000 0.2500 0.3750 1 Ca Ca1 16 0.0000 0.0000 0.0000 1 Ac Ac2 24 0.0000 0.2500 0.1250 1 H H3 96 0.0134 0.0662 0.6519 1 ]

MP

mp-741

HfO2

data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5564] _cell_length_b [3.3336] _cell_length_c [6.5050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HfO2] _chemical_formula_sum '[Hf4 O8]' _cell_volume [120.4906] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2487 0.7500 0.8921 1 O O1 4 0.0208 0.2500 0.6585 1 O O2 4 0.1395 0.2500 0.0766 1 ]

OQMD

403937

RbAc2Zn

data_[Rb4Ac8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3158] _cell_length_b [8.3158] _cell_length_c [8.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbAc2Zn] _chemical_formula_sum '[Rb4 Ac8 Zn4]' _cell_volume [575.0690] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Ac Ac1 8 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001493649

ReHgMoAu2

data_[Re1Hg1Mo1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0095] _cell_length_b [5.0095] _cell_length_c [5.2135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReHgMoAu2] _chemical_formula_sum '[Re1 Hg1 Mo1 Au2]' _cell_volume [130.8336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]

QE_TB

JQE-74818

NaAsH

data_[Na4As4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.1335] _cell_length_b [5.1335] _cell_length_c [5.1335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaAsH] _chemical_formula_sum '[Na4 As4 H4]' _cell_volume [135.2845] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.7500 1 As As1 4 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm006089882

Rb12Au6O

data_[Rb36Au18O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.9894] _cell_length_b [14.9894] _cell_length_c [13.9742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Rb12Au6O] _chemical_formula_sum '[Rb36 Au18 O3]' _cell_volume [2719.0887] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 18 0.0324 0.2143 0.3960 1 Rb Rb1 18 0.0518 0.1785 0.8907 1 Au Au2 18 0.0523 0.4396 0.3142 1 O O3 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001617193

LiPdRh2N

data_[Li1Pd1Rh2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9643] _cell_length_b [3.9643] _cell_length_c [4.1185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiPdRh2N] _chemical_formula_sum '[Li1 Pd1 Rh2 N1]' _cell_volume [64.7260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001535444

Nb2TePtPb

data_[Nb2Te1Pt1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0353] _cell_length_b [5.0353] _cell_length_c [5.4932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2TePtPb] _chemical_formula_sum '[Nb2 Te1 Pt1 Pb1]' _cell_volume [139.2792] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005862188

SiBi2O5

data_[Si8Bi16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.9657] _cell_length_b [7.0571] _cell_length_c [11.0791] _cell_angle_alpha [90.0000] _cell_angle_beta [122.6197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SiBi2O5] _chemical_formula_sum '[Si8 Bi16 O40]' _cell_volume [985.5403] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 8 0.1818 0.0893 0.3033 1 Bi Bi1 8 0.0425 0.2499 0.4809 1 Bi Bi2 8 0.1469 0.3949 0.8430 1 O O3 8 0.0149 0.4041 0.8948 1 O O4 8 0.0971 0.0121 0.1383 1 O O5 8 0.1257 0.2799 0.3213 1 O O6 8 0.1975 0.0692 0.9223 1 O O7 8 0.2025 0.3621 0.6743 1 ]

OQMD

754585

TiHg

data_[Ti4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3560] _cell_length_b [4.8264] _cell_length_c [5.8295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiHg] _chemical_formula_sum '[Ti4 Hg4]' _cell_volume [150.6924] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1034 0.7500 0.6208 1 Hg Hg1 4 0.1065 0.7500 0.1211 1 ]

ALEX_PBE

agm004503315

Ce2Sc(PRh4)3

data_[Ce6Sc3P9Rh36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6862] _cell_length_b [8.6862] _cell_length_c [13.4826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Sc(PRh4)3] _chemical_formula_sum '[Ce6 Sc3 P9 Rh36]' _cell_volume [880.9783] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.3837 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 P P2 9 0.0000 0.5000 0.5000 1 Rh Rh3 18 0.0206 0.5103 0.3289 1 Rh Rh4 18 0.0421 0.5210 0.8709 1 ]

ALEX_PBE

agm003770495

PaNi6C

data_[Pa3Ni18C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0603] _cell_length_b [5.0603] _cell_length_c [13.8550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaNi6C] _chemical_formula_sum '[Pa3 Ni18 C3]' _cell_volume [307.2482] _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 [ Pa Pa0 3 -0.0000 -0.0000 0.5000 1 Ni Ni1 18 0.0104 0.5052 0.4118 1 C C2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002772814

KHfN2

data_[K3Hf3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3548] _cell_length_b [3.3548] _cell_length_c [21.3139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KHfN2] _chemical_formula_sum '[K3 Hf3 N6]' _cell_volume [207.7492] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Hf Hf1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.1177 1 ]

ALEX_PBE

agm003028456

Zn2Sb2Br

data_[Zn4Sb4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4192] _cell_length_b [8.4192] _cell_length_c [3.3062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2Sb2Br] _chemical_formula_sum '[Zn4 Sb4 Br2]' _cell_volume [234.3551] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1558 0.3442 0.0000 1 Sb Sb1 4 0.1416 0.6416 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001449195

InTcBi2H

data_[In1Tc1Bi2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6806] _cell_length_b [4.6806] _cell_length_c [4.8599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InTcBi2H] _chemical_formula_sum '[In1 Tc1 Bi2 H1]' _cell_volume [106.4725] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]

OQMD

1117594

Y2ScTa

data_[Y8Sc4Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3774] _cell_length_b [7.3774] _cell_length_c [7.3774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2ScTa] _chemical_formula_sum '[Y8 Sc4 Ta4]' _cell_volume [401.5307] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Ta Ta3 4 0.2500 0.2500 0.7500 1 ]

OQMD

1235456

Hg2RhAu2

data_[Hg4Rh2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9884] _cell_length_b [3.9884] _cell_length_c [12.5832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hg2RhAu2] _chemical_formula_sum '[Hg4 Rh2 Au4]' _cell_volume [200.1649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.0000 0.3992 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.2500 1 ]

OQMD

754956

TiNb

data_[Ti12Nb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.7297] _cell_length_b [16.0436] _cell_length_c [4.6365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [TiNb] _chemical_formula_sum '[Ti12 Nb12]' _cell_volume [426.2036] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0159 0.1272 0.7500 1 Ti Ti1 4 0.2865 0.2066 0.2500 1 Ti Ti2 4 0.4893 0.6246 0.7500 1 Nb Nb3 4 0.1763 0.0409 0.2500 1 Nb Nb4 4 0.2107 0.7047 0.2500 1 Nb Nb5 4 0.3225 0.5396 0.2500 1 ]

ALEX_PBE

agm001636574

KNaGa2Ni

data_[K1Na1Ga2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6570] _cell_length_b [4.6570] _cell_length_c [5.4819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaGa2Ni] _chemical_formula_sum '[K1 Na1 Ga2 Ni1]' _cell_volume [118.8867] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003478160

Ac5InIr2

data_[Ac20In4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.4229] _cell_length_b [8.4229] _cell_length_c [14.9562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ac5InIr2] _chemical_formula_sum '[Ac20 In4 Ir8]' _cell_volume [1061.0779] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 16 0.1610 0.3390 0.3692 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.2500 1 Ir Ir3 8 0.1403 0.3597 0.0000 1 ]

ALEX_PBE

agm003401382

Rb2Na2Hg

data_[Rb8Na8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.2026] _cell_length_b [21.6020] _cell_length_c [9.2948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2Na2Hg] _chemical_formula_sum '[Rb8 Na8 Hg4]' _cell_volume [1044.6113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2340 0.5866 1 Rb Rb1 4 0.0000 0.4440 0.2883 1 Na Na2 4 0.0000 0.0846 0.1348 1 Na Na3 4 0.0000 0.3764 0.8760 1 Hg Hg4 4 0.0000 0.0508 0.4799 1 ]

OQMD

1141400

Tl2SnAu

data_[Tl8Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4354] _cell_length_b [7.4354] _cell_length_c [7.4354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tl2SnAu] _chemical_formula_sum '[Tl8 Sn4 Au4]' _cell_volume [411.0738] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm002019625

TaAlCrCdAu

data_[Ta2Al2Cr2Cd2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.9894] _cell_length_b [4.2379] _cell_length_c [2.8560] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9862] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaAlCrCdAu] _chemical_formula_sum '[Ta2 Al2 Cr2 Cd2 Au2]' _cell_volume [168.0639] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0338 0.5000 0.9949 1 Al Al1 2 0.2065 0.5000 0.7242 1 Cr Cr2 2 0.1265 0.0000 0.2988 1 Cd Cd3 2 0.4204 0.5000 0.4368 1 Au Au4 2 0.3125 0.0000 0.8903 1 ]

ALEX_PBE

agm004756518

BaHg(PtPb)2

data_[Ba2Hg2Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.5271] _cell_length_b [13.8046] _cell_length_c [4.6219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [BaHg(PtPb)2] _chemical_formula_sum '[Ba2 Hg2 Pt4 Pb4]' _cell_volume [352.6430] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.2039 0.8412 0.5000 1 Pb Pb3 4 0.2184 0.7231 0.0000 1 ]

ALEX_PBE

agm006183009

Ho4F

data_[Ho4F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0065] _cell_length_b [5.0065] _cell_length_c [5.0065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ho4F] _chemical_formula_sum '[Ho4 F1]' _cell_volume [125.4884] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001427748

BaVSiO2

data_[Ba1V1Si1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0123] _cell_length_b [4.0123] _cell_length_c [5.6143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaVSiO2] _chemical_formula_sum '[Ba1 V1 Si1 O2]' _cell_volume [90.3822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 V V1 1 0.5000 0.5000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm002872418

Te2AuO

data_[Te8Au4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.3348] _cell_length_b [5.3348] _cell_length_c [13.5681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Te2AuO] _chemical_formula_sum '[Te8 Au4 O4]' _cell_volume [386.1560] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 8 0.1696 0.2500 0.6250 1 Au Au1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002480861

GaSnGe3

data_[Ga1Sn1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9642] _cell_length_b [4.9642] _cell_length_c [4.9642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaSnGe3] _chemical_formula_sum '[Ga1 Sn1 Ge3]' _cell_volume [122.3320] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Ge Ge2 3 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001953792

NdTm2Ga

data_[Nd3Tm6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9743] _cell_length_b [4.9743] _cell_length_c [15.7936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdTm2Ga] _chemical_formula_sum '[Nd3 Tm6 Ga3]' _cell_volume [338.4419] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 -0.0000 -0.0000 0.5000 1 Tm Tm1 6 0.0000 0.0000 0.2754 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003568199

La5NdAl3

data_[La10Nd2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.4385] _cell_length_b [9.4385] _cell_length_c [7.0190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [La5NdAl3] _chemical_formula_sum '[La10 Nd2 Al6]' _cell_volume [541.5168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.3365 0.7500 1 La La1 4 0.3333 0.6667 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Al Al3 6 0.0000 0.3284 0.2500 1 ]

ALEX_PBE

agm005710304

Rb6Os3O14

data_[Rb6Os3O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.0042] _cell_length_b [10.0042] _cell_length_c [6.0250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [143] _chemical_formula_structural [Rb6Os3O14] _chemical_formula_sum '[Rb6 Os3 O14]' _cell_volume [522.2210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.2999 0.2182 0.2714 1 Rb Rb1 3 0.4578 0.0198 0.8226 1 Os Os2 1 0.0000 0.0000 0.8182 1 Os Os3 1 0.3333 0.6667 0.3768 1 Os Os4 1 0.6667 0.3333 0.4340 1 O O5 3 0.0550 0.1855 0.9267 1 O O6 3 0.2161 0.7384 0.4785 1 O O7 3 0.4916 0.2744 0.6145 1 O O8 3 0.5487 0.1583 0.2552 1 O O9 1 0.0000 0.0000 0.5235 1 O O10 1 0.3333 0.6667 0.0838 1 ]