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	agm004570353	Rb2Sm(BO3)2	data_[Rb6Sm3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6266] _cell_length_b [5.6266] _cell_length_c [19.5223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Sm(BO3)2] _chemical_formula_sum '[Rb6 Sm3 B6 O18]' _cell_volume [535.2481] _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 6 0.0000 0.0000 0.2921 1 Sm Sm1 3 -0.0000 -0.0000 0.5000 1 B B2 6 0.0000 0.0000 0.0948 1 O O3 18 0.0504 0.5252 0.7614 1 ]
ALEX_PBE	agm001140690	TmMgAu2	data_[Tm1Mg1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4565] _cell_length_b [3.4565] _cell_length_c [6.8317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmMgAu2] _chemical_formula_sum '[Tm1 Mg1 Au2]' _cell_volume [81.6217] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Au Au2 2 0.5000 0.5000 0.2394 1 ]
ALEX_PBE	agm005688778	Ca3Ac3Pb4	data_[Ca6Ac6Pb8] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9728] _cell_length_b [12.0589] _cell_length_c [11.9663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca3Ac3Pb4] _chemical_formula_sum '[Ca6 Ac6 Pb8]' _cell_volume [717.5749] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2493 0.2501 1 Ca Ca1 2 0.5000 0.0000 0.1719 1 Ac Ac2 4 0.5000 0.1735 0.4985 1 Ac Ac3 2 0.5000 0.0000 0.8305 1 Pb Pb4 4 0.0000 0.1281 0.0041 1 Pb Pb5 2 0.0000 0.0000 0.3654 1 Pb Pb6 2 0.0000 0.0000 0.6267 1 ]
ALEX_PBE	agm005697504	ErBr2F	data_[Er2Br4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0756] _cell_length_b [4.3131] _cell_length_c [14.6514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ErBr2F] _chemical_formula_sum '[Er2 Br4 F2]' _cell_volume [257.5477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.5000 1 Br Br1 4 0.0000 0.0000 0.1313 1 F F2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003661875	Tb(Zn3Cu2)2	data_[Tb1Zn6Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.9984] _cell_length_b [6.9984] _cell_length_c [4.0162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Tb(Zn3Cu2)2] _chemical_formula_sum '[Tb1 Zn6 Cu4]' _cell_volume [170.3499] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.2034 0.7966 0.5000 1 Zn Zn2 3 0.5359 0.0719 0.0000 1 Cu Cu3 3 0.4114 0.2057 0.5000 1 Cu Cu4 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE	agm003381996	Ce3(PtRh)4	data_[Ce6Pt8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.7726] _cell_length_b [7.7726] _cell_length_c [7.7726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Ce3(PtRh)4] _chemical_formula_sum '[Ce6 Pt8 Rh8]' _cell_volume [469.5665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Rh Rh1 8 0.1177 0.1177 0.1177 1 Pt Pt2 8 0.2022 0.7978 0.2022 1 ]
ALEX_PBE	agm005435019	Cd4AgPt	data_[Cd16Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8579] _cell_length_b [7.8579] _cell_length_c [7.8579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cd4AgPt] _chemical_formula_sum '[Cd16 Ag4 Pt4]' _cell_volume [485.1987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 16 0.1248 0.1248 0.6248 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm002468229	CaNi3F	data_[Ca1Ni3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3613] _cell_length_b [4.3613] _cell_length_c [4.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaNi3F] _chemical_formula_sum '[Ca1 Ni3 F1]' _cell_volume [82.9586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001085481	Ac4Sb2P	data_[Ac8Sb4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6682] _cell_length_b [5.6682] _cell_length_c [17.2162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac4Sb2P] _chemical_formula_sum '[Ac8 Sb4 P2]' _cell_volume [553.1249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1725 1 Ac Ac1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.3679 1 P P3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003317060	Al2V5H2	data_[Al4V10H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3881] _cell_length_b [3.1610] _cell_length_c [7.0401] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al2V5H2] _chemical_formula_sum '[Al4 V10 H4]' _cell_volume [207.6021] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0701 0.5000 0.7066 1 V V1 4 0.1594 0.0000 0.4277 1 V V2 4 0.1997 0.5000 0.1564 1 V V3 2 0.0000 0.0000 0.0000 1 H H4 4 0.1872 0.0000 0.0349 1 ]
ALEX_PBE	agm004986423	Na2RhWO6	data_[Na2Rh1W1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 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 [5.5438] _cell_length_b [5.5438] _cell_length_c [3.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2RhWO6] _chemical_formula_sum '[Na2 Rh1 W1 O6]' _cell_volume [120.7481] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 O O3 4 0.2558 0.2558 0.5000 1 O O4 1 0.0000 0.0000 0.0000 1 O O5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm005453830	CaCu4Ru	data_[Ca4Cu16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0370] _cell_length_b [7.0370] _cell_length_c [7.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCu4Ru] _chemical_formula_sum '[Ca4 Cu16 Ru4]' _cell_volume [348.4665] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 1 Cu Cu1 16 0.1241 0.1241 0.6241 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003543361	Tb3TmTh3	data_[Tb6Tm2Th6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4477] _cell_length_b [9.4477] _cell_length_c [5.8405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tb3TmTh3] _chemical_formula_sum '[Tb6 Tm2 Th6]' _cell_volume [451.4778] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0918 0.6215 0.2500 1 Tm Tm1 2 0.3333 0.6667 0.7500 1 Th Th2 6 0.0485 0.8141 0.7500 1 ]
ALEX_PBE	agm004602272	Nd3Dy2YBi6	data_[Nd6Dy4Y2Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7982] _cell_length_b [4.5474] _cell_length_c [9.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1220] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Dy2YBi6] _chemical_formula_sum '[Nd6 Dy4 Y2 Bi12]' _cell_volume [796.5770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1666 0.0000 0.8331 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Dy Dy2 4 0.1667 0.0000 0.3331 1 Y Y3 2 0.0000 0.5000 0.0000 1 Bi Bi4 4 0.0020 0.0000 0.2456 1 Bi Bi5 4 0.1649 0.5000 0.0882 1 Bi Bi6 4 0.1686 0.5000 0.5782 1 ]
ALEX_PBE	agm003100839	MgReRh	data_[Mg2Re2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8200] _cell_length_b [4.2406] _cell_length_c [7.7276] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7639] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgReRh] _chemical_formula_sum '[Mg2 Re2 Rh2]' _cell_volume [92.3033] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.4183 0.0000 0.4136 1 Mg Mg1 1 0.9629 0.0000 0.7528 1 Re Re2 1 0.4080 0.5000 0.9656 1 Re Re3 1 0.8464 0.0000 0.0937 1 Rh Rh4 1 0.4535 0.5000 0.6290 1 Rh Rh5 1 0.9116 0.5000 0.3020 1 ]
ALEX_PBE	agm004766486	Rb2CeCoS4	data_[Rb4Ce2Co2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.3679] _cell_length_b [7.3679] _cell_length_c [9.2013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Rb2CeCoS4] _chemical_formula_sum '[Rb4 Ce2 Co2 S8]' _cell_volume [499.4946] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.0000 0.5000 0.7500 1 Ce Ce2 2 0.0000 0.5000 0.2500 1 Co Co3 2 0.0000 0.0000 0.5000 1 S S4 8 0.1499 0.2267 0.3857 1 ]
OQMD	558877	Rb2BaHf	data_[Rb8Ba4Hf4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.3136] _cell_length_b [9.3136] _cell_length_c [9.3136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2BaHf] _chemical_formula_sum '[Rb8 Ba4 Hf4]' _cell_volume [807.8899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Ba Ba1 4 0.0000 0.0000 0.5000 1 Hf Hf2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004808270	CaTb2HgPd4	data_[Ca3Tb6Hg3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8849] _cell_length_b [4.8849] _cell_length_c [24.1190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaTb2HgPd4] _chemical_formula_sum '[Ca3 Tb6 Hg3 Pd12]' _cell_volume [498.4244] _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 3 0.0000 0.0000 0.0000 1 Tb Tb1 6 0.0000 0.0000 0.2437 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 6 0.0000 0.0000 0.1227 1 Pd Pd4 6 0.0000 0.0000 0.3753 1 ]
ALEX_PBE	agm001546485	HfCuPtRh2	data_[Hf1Cu1Pt1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8613] _cell_length_b [4.8613] _cell_length_c [4.8010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCuPtRh2] _chemical_formula_sum '[Hf1 Cu1 Pt1 Rh2]' _cell_volume [113.4569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
OQMD	1601155	Li4Sb2PdPt	data_[Li4Sb2Pd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4767] _cell_length_b [4.4767] _cell_length_c [6.3319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li4Sb2PdPt] _chemical_formula_sum '[Li4 Sb2 Pd1 Pt1]' _cell_volume [126.8962] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.2504 1 Li Li1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.7495 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm001447894	RbSrLi2Ni	data_[Rb1Sr1Li2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7722] _cell_length_b [4.7722] _cell_length_c [6.2709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSrLi2Ni] _chemical_formula_sum '[Rb1 Sr1 Li2 Ni1]' _cell_volume [142.8149] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Li Li2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004217401	RuAuBr2	data_[Ru1Au1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2351] _cell_length_b [3.2351] _cell_length_c [8.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [RuAuBr2] _chemical_formula_sum '[Ru1 Au1 Br2]' _cell_volume [91.8801] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 1 0.0000 0.0000 0.5198 1 Au Au1 1 0.5000 0.5000 0.7152 1 Br Br2 1 0.0000 0.0000 0.9312 1 Br Br3 1 0.5000 0.5000 0.3339 1 ]
ALEX_PBE	agm005117715	DyEr2Ga	data_[Dy3Er6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5778] _cell_length_b [3.5778] _cell_length_c [30.3374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [DyEr2Ga] _chemical_formula_sum '[Dy3 Er6 Ga3]' _cell_volume [336.3170] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.0000 0.5003 1 Er Er1 3 0.0000 0.0000 0.0712 1 Er Er2 3 0.0000 0.0000 0.2621 1 Ga Ga3 3 0.0000 0.0000 0.6663 1 ]
ALEX_PBE	agm003446960	Ho4Sn2H	data_[Ho8Sn4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2485] _cell_length_b [6.4664] _cell_length_c [9.0448] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5562] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho4Sn2H] _chemical_formula_sum '[Ho8 Sn4 H2]' _cell_volume [344.3790] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0371 0.5011 0.2943 1 Ho Ho1 2 0.3675 0.2500 0.0578 1 Ho Ho2 2 0.4311 0.2500 0.6491 1 Sn Sn3 2 0.1880 0.7500 0.0304 1 Sn Sn4 2 0.3359 0.7500 0.5987 1 H H5 2 0.2118 0.2500 0.7968 1 ]
ALEX_PBE	agm004872556	CuSn2AuS4	data_[Cu4Sn8Au4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.9458] _cell_length_b [9.7625] _cell_length_c [10.2483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [CuSn2AuS4] _chemical_formula_sum '[Cu4 Sn8 Au4 S16]' _cell_volume [794.9639] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.5427 1 Sn Sn1 8 0.2500 0.2500 0.2762 1 Au Au2 4 0.0000 0.0000 0.9179 1 S S3 8 0.0000 0.2206 0.6161 1 S S4 8 0.2115 0.0000 0.3776 1 ]
ALEX_PBE	agm001779966	ZrCuSb2I	data_[Zr1Cu1Sb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0107] _cell_length_b [5.0107] _cell_length_c [5.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCuSb2I] _chemical_formula_sum '[Zr1 Cu1 Sb2 I1]' _cell_volume [134.4294] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005720783	LiTl2Hg3	data_[Li4Tl8Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1569] _cell_length_b [15.6620] _cell_length_c [7.6278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiTl2Hg3] _chemical_formula_sum '[Li4 Tl8 Hg12]' _cell_volume [616.0768] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.1559 0.0000 1 Tl Tl1 4 0.0000 0.1620 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 Hg Hg4 8 0.0000 0.3172 0.2091 1 Hg Hg5 4 0.0000 0.0000 0.2347 1 ]
OQMD	868281	GdGePd	data_[Gd4Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4637] _cell_length_b [6.4637] _cell_length_c [6.4637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdGePd] _chemical_formula_sum '[Gd4 Ge4 Pd4]' _cell_volume [270.0456] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]
OQMD	1456918	CdSiB4	data_[Cd2Si2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0798] _cell_length_b [5.3967] _cell_length_c [7.3106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CdSiB4] _chemical_formula_sum '[Cd2 Si2 B8]' _cell_volume [121.5067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3340 0.2435 1 ]
ALEX_PBE	agm001388298	PmTmScTl	data_[Pm4Tm4Sc4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5616] _cell_length_b [7.5616] _cell_length_c [7.5616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmTmScTl] _chemical_formula_sum '[Pm4 Tm4 Sc4 Tl4]' _cell_volume [432.3642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm001606759	CsHg2HPd	data_[Cs1Hg2H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6734] _cell_length_b [5.6734] _cell_length_c [3.9287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsHg2HPd] _chemical_formula_sum '[Cs1 Hg2 H1 Pd1]' _cell_volume [126.4583] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Hg Hg1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001193094	Ga5H	data_[Ga10H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2484] _cell_length_b [11.1821] _cell_length_c [4.1702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ga5H] _chemical_formula_sum '[Ga10 H2]' _cell_volume [198.1126] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.1442 0.5000 1 Ga Ga1 4 0.0000 0.3411 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.5000 1 H H3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002123454	MnSnPPt	data_[Mn1Sn1P1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.2289] _cell_length_b [2.9971] _cell_length_c [5.6002] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5702] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MnSnPPt] _chemical_formula_sum '[Mn1 Sn1 P1 Pt1]' _cell_volume [68.6989] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5787 0.0000 0.6710 1 Sn Sn1 1 0.1178 0.5000 0.8819 1 P P2 1 0.2756 0.5000 0.4123 1 Pt Pt3 1 0.7125 0.5000 0.2182 1 ]
ALEX_PBE	agm003810976	Re2NiIr	data_[Re2Ni1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7275] _cell_length_b [2.7275] _cell_length_c [7.5134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Re2NiIr] _chemical_formula_sum '[Re2 Ni1 Ir1]' _cell_volume [55.8928] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.9803 1 Re Re1 1 0.5000 0.5000 0.2599 1 Ni Ni2 1 0.5000 0.5000 0.7561 1 Ir Ir3 1 0.0000 0.0000 0.5037 1 ]
OQMD	552412	NdTc2Ir	data_[Nd4Tc8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5266] _cell_length_b [6.5266] _cell_length_c [6.5266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdTc2Ir] _chemical_formula_sum '[Nd4 Tc8 Ir4]' _cell_volume [278.0132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Tc Tc1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005082351	PaBiIO6	data_[Pa2Bi2I2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.9764] _cell_length_b [5.9764] _cell_length_c [9.3318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PaBiIO6] _chemical_formula_sum '[Pa2 Bi2 I2 O12]' _cell_volume [288.6487] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.2500 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 I I2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0080 0.3456 0.1383 1 ]
ALEX_PBE	agm001440141	LaYCrCo2	data_[La1Y1Cr1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5547] _cell_length_b [4.5547] _cell_length_c [4.7963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaYCrCo2] _chemical_formula_sum '[La1 Y1 Cr1 Co2]' _cell_volume [99.4984] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 Co Co3 2 0.0000 0.5000 0.0000 1 ]
OQMD	1256328	LiDyCdSe3	data_[Li4Dy4Cd4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0843] _cell_length_b [13.1795] _cell_length_c [11.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiDyCdSe3] _chemical_formula_sum '[Li4 Dy4 Cd4 Se12]' _cell_volume [598.7609] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2327 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.4767 0.7500 1 Se Se3 8 0.0000 0.3567 0.5641 1 Se Se4 4 0.0000 0.1049 0.7500 1 ]
ALEX_PBE	agm004730602	CePu3(ThS2)4	data_[Ce3Pu9Th12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9736] _cell_length_b [7.9736] _cell_length_c [19.7523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CePu3(ThS2)4] _chemical_formula_sum '[Ce3 Pu9 Th12 S24]' _cell_volume [1087.5644] _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 3 0.0000 0.0000 0.5000 1 Pu Pu1 9 0.0000 0.5000 0.5000 1 Th Th2 9 0.0000 0.5000 0.0000 1 Th Th3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0034 0.5017 0.7529 1 S S5 6 0.0000 0.0000 0.2460 1 ]
ALEX_PBE	agm004865283	LaPr(SmTm2)2	data_[La4Pr4Sm8Tm16] 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 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.7868] _cell_length_b [11.8735] _cell_length_c [13.2473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LaPr(SmTm2)2] _chemical_formula_sum '[La4 Pr4 Sm8 Tm16]' _cell_volume [1067.5029] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Sm Sm2 4 0.0000 0.0000 0.0000 1 Sm Sm3 4 0.2500 0.2500 0.7500 1 Tm Tm4 8 0.0000 0.0016 0.7503 1 Tm Tm5 8 0.2495 0.2500 0.9995 1 ]
ALEX_SCAN	agm002229582	La2Zr2S2O5	data_[La4Zr4S4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0169] _cell_length_b [4.0169] _cell_length_c [23.9371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2Zr2S2O5] _chemical_formula_sum '[La4 Zr4 S4 O10]' _cell_volume [386.2466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 0.3284 1 Zr Zr1 4 0.0000 0.0000 0.0815 1 S S2 4 0.0000 0.0000 0.2051 1 O O3 8 0.0000 0.5000 0.1044 1 O O4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002177958	ScP2	data_[Sc4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3113] _cell_length_b [3.4043] _cell_length_c [9.1546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScP2] _chemical_formula_sum '[Sc4 P8]' _cell_volume [196.6889] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2110 0.7500 0.6524 1 P P1 4 0.1219 0.7500 0.9507 1 P P2 4 0.1348 0.7500 0.3513 1 ]
ALEX_PBE	agm005947444	Pu(NbGe)2	data_[Pu2Nb4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0438] _cell_length_b [4.0438] _cell_length_c [12.1585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pu(NbGe)2] _chemical_formula_sum '[Pu2 Nb4 Ge4]' _cell_volume [198.8230] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3971 1 ]
ALEX_PBE	agm003849020	TlSiTc2	data_[Tl1Si1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1461] _cell_length_b [3.1461] _cell_length_c [6.7037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlSiTc2] _chemical_formula_sum '[Tl1 Si1 Tc2]' _cell_volume [66.3516] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.4999 1 Tc Tc1 1 0.0000 0.0000 0.9726 1 Tc Tc2 1 0.5000 0.5000 0.2164 1 Si Si3 1 0.5000 0.5000 0.8110 1 ]
ALEX_SCAN	agm005437302	MgReTe4	data_[Mg4Re4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7432] _cell_length_b [8.7432] _cell_length_c [8.7432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgReTe4] _chemical_formula_sum '[Mg4 Re4 Te16]' _cell_volume [668.3513] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Te Te2 16 0.1258 0.1258 0.8742 1 ]
ALEX_PBE	agm002034740	KBe2Ge	data_[K2Be4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.3473] _cell_length_b [5.7142] _cell_length_c [6.8451] _cell_angle_alpha [83.5655] _cell_angle_beta [76.9838] _cell_angle_gamma [80.0926] _symmetry_Int_Tables_number [1] _chemical_formula_structural [KBe2Ge] _chemical_formula_sum '[K2 Be4 Ge2]' _cell_volume [162.7233] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.3858 0.9629 0.9302 1 K K1 1 0.8985 0.4781 0.7923 1 Be Be2 1 0.2921 0.7506 0.4060 1 Be Be3 1 0.4388 0.0812 0.4648 1 Be Be4 1 0.6405 0.4072 0.3895 1 Be Be5 1 0.9463 0.0738 0.4594 1 Ge Ge6 1 0.2052 0.3865 0.2466 1 Ge Ge7 1 0.8157 0.7880 0.2848 1 ]
ALEX_PBE	agm001177289	KInSn4	data_[K4In4Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9954] _cell_length_b [8.9954] _cell_length_c [8.9954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KInSn4] _chemical_formula_sum '[K4 In4 Sn16]' _cell_volume [727.8784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 0.0000 0.5000 1 In In1 4 0.2500 0.2500 0.2500 1 Sn Sn2 16 0.1247 0.3753 0.6247 1 ]
ALEX_PBE	agm003836526	Sc2AlTe	data_[Sc4Al2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5772] _cell_length_b [4.5772] _cell_length_c [8.2539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc2AlTe] _chemical_formula_sum '[Sc4 Al2 Te2]' _cell_volume [172.9285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.5000 0.2500 1 Al Al1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005632205	Tl6Cd2In	data_[Tl24Cd8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [4.8426] _cell_length_b [14.4358] _cell_length_c [14.7923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Tl6Cd2In] _chemical_formula_sum '[Tl24 Cd8 In4]' _cell_volume [1034.0908] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.1585 0.1673 1 Tl Tl1 8 0.0000 0.1613 0.5000 1 Cd Cd2 8 0.0000 0.0000 0.3334 1 In In3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003063160	MgTlF3	data_[Mg2Tl2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.3983] _cell_length_b [4.0234] _cell_length_c [6.6038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [MgTlF3] _chemical_formula_sum '[Mg2 Tl2 F6]' _cell_volume [170.0020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2500 0.0000 0.8288 1 Tl Tl1 2 0.2500 0.5000 0.2915 1 F F2 2 0.0000 0.0000 0.0000 1 F F3 2 0.2500 0.0000 0.5372 1 F F4 2 0.2500 0.5000 0.8228 1 ]
ALEX_SCAN	agm002635873	Mn2AlRh	data_[Mn8Al4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9909] _cell_length_b [5.9909] _cell_length_c [5.9909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2AlRh] _chemical_formula_sum '[Mn8 Al4 Rh4]' _cell_volume [215.0157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005042047	SmZrZnN3	data_[Sm2Zr2Zn2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9742] _cell_length_b [3.3173] _cell_length_c [7.5465] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9797] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SmZrZnN3] _chemical_formula_sum '[Sm2 Zr2 Zn2 N6]' _cell_volume [171.9506] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.1814 0.7500 0.2212 1 Zr Zr1 2 0.3429 0.2500 0.8628 1 Zn Zn2 2 0.1236 0.7500 0.5906 1 N N3 2 0.1315 0.7500 0.8643 1 N N4 2 0.1977 0.2500 0.4671 1 N N5 2 0.4297 0.2500 0.1417 1 ]
OQMD	987734	AcZrRu	data_[Ac4Zr4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7378] _cell_length_b [6.7378] _cell_length_c [6.7378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcZrRu] _chemical_formula_sum '[Ac4 Zr4 Ru4]' _cell_volume [305.8864] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004531989	Dy2BeNi4P3	data_[Dy2Be1Ni4P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8570] _cell_length_b [3.8570] _cell_length_c [9.2801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Dy2BeNi4P3] _chemical_formula_sum '[Dy2 Be1 Ni4 P3]' _cell_volume [138.0542] _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 [ Dy Dy0 2 0.0000 0.5000 0.7469 1 Be Be1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.3791 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 P P5 2 0.0000 0.5000 0.1376 1 P P6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm006081937	Co(Ni2Pt)4	data_[Co1Ni8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6114] _cell_length_b [3.6394] _cell_length_c [12.8479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Co(Ni2Pt)4] _chemical_formula_sum '[Co1 Ni8 Pt4]' _cell_volume [168.8675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.3215 1 Ni Ni1 1 0.0000 0.0000 0.4892 1 Ni Ni2 1 0.0000 0.0000 0.7629 1 Ni Ni3 1 0.0000 0.5000 0.2068 1 Ni Ni4 1 0.0000 0.5000 0.9064 1 Ni Ni5 1 0.5000 0.0000 0.2068 1 Ni Ni6 1 0.5000 0.0000 0.6218 1 Ni Ni7 1 0.5000 0.5000 0.0609 1 Ni Ni8 1 0.5000 0.5000 0.7617 1 Pt Pt9 1 0.0000 0.0000 0.0621 1 Pt Pt10 1 0.0000 0.5000 0.6183 1 Pt Pt11 1 0.5000 0.0000 0.9048 1 Pt Pt12 1 0.5000 0.5000 0.3798 1 ]
QE_TB	JQE-629050	NiSN2	data_[Ni1S1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7885] _cell_length_b [2.7885] _cell_length_c [4.0593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NiSN2] _chemical_formula_sum '[Ni1 S1 N2]' _cell_volume [31.5635] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.5000 0.5000 0.5171 1 S S1 1 0.0000 0.0000 0.0593 1 N N2 1 0.0000 0.0000 0.4389 1 N N3 1 0.5000 0.5000 0.9948 1 ]
ALEX_PBE	agm005610860	Pm2AgHg3	data_[Pm16Ag8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.9140] _cell_length_b [9.9747] _cell_length_c [17.2358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pm2AgHg3] _chemical_formula_sum '[Pm16 Ag8 Hg24]' _cell_volume [1188.6614] _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 [ Pm Pm0 8 0.2493 0.0000 0.5000 1 Pm Pm1 8 0.2500 0.2500 0.2500 1 Ag Ag2 8 0.0000 0.0000 0.3333 1 Hg Hg3 16 0.0000 0.2459 0.4153 1 Hg Hg4 8 0.0000 0.0000 0.1687 1 ]
ALEX_PBE	agm005999249	InHg3Pd4	data_[In1Hg3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3460] _cell_length_b [3.3460] _cell_length_c [12.8964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InHg3Pd4] _chemical_formula_sum '[In1 Hg3 Pd4]' _cell_volume [144.3875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Hg Hg1 2 0.5000 0.5000 0.2495 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.1182 1 Pd Pd4 2 0.0000 0.0000 0.3743 1 ]
ALEX_PBE	agm001221289	Eu2IrRh	data_[Eu2Ir1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9834] _cell_length_b [4.9834] _cell_length_c [3.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Eu2IrRh] _chemical_formula_sum '[Eu2 Ir1 Rh1]' _cell_volume [86.1091] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.0000 0.5000 0.0000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN	agm003197212	Sc5Cu	data_[Sc10Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9844] _cell_length_b [3.3034] _cell_length_c [7.6019] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4109] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc5Cu] _chemical_formula_sum '[Sc10 Cu2]' _cell_volume [255.0087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1394 0.0000 0.3631 1 Sc Sc1 4 0.1694 0.0000 0.7976 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm001814698	Tm2TlV	data_[Tm2Tl1V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6304] _cell_length_b [3.6304] _cell_length_c [7.3762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm2TlV] _chemical_formula_sum '[Tm2 Tl1 V1]' _cell_volume [97.2156] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.2285 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 V V2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm001476273	RbCa2CCl	data_[Rb1Ca2C1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3398] _cell_length_b [5.3398] _cell_length_c [5.8140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCa2CCl] _chemical_formula_sum '[Rb1 Ca2 C1 Cl1]' _cell_volume [165.7728] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
OQMD	680624	YGaO3	data_[Y1Ga1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6598] _cell_length_b [3.6598] _cell_length_c [4.4531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YGaO3] _chemical_formula_sum '[Y1 Ga1 O3]' _cell_volume [59.6451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.9587 1 Ga Ga1 1 0.0000 0.0000 0.5251 1 O O2 2 0.0000 0.5000 0.6520 1 O O3 1 0.0000 0.0000 0.1122 1 ]
ALEX_PBE	agm005417855	Fe(NiRh)2	data_[Fe2Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5640] _cell_length_b [3.5640] _cell_length_c [11.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Fe(NiRh)2] _chemical_formula_sum '[Fe2 Ni4 Rh4]' _cell_volume [144.4234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.4042 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm004598644	Pr6Si2PSe3	data_[Pr12Si4P2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7240] _cell_length_b [4.2720] _cell_length_c [8.6062] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Si2PSe3] _chemical_formula_sum '[Pr12 Si4 P2 Se6]' _cell_volume [668.5975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0034 0.0000 0.2405 1 Pr Pr1 4 0.1631 0.5000 0.0898 1 Pr Pr2 4 0.1687 0.5000 0.5774 1 Si Si3 4 0.1661 0.0000 0.3323 1 P P4 2 0.0000 0.5000 0.0000 1 Se Se5 4 0.1661 0.0000 0.8343 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004962788	Ba2NaInI6	data_[Ba6Na3In3I18] 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 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6642] _cell_length_b [8.6642] _cell_length_c [23.1565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ba2NaInI6] _chemical_formula_sum '[Ba6 Na3 In3 I18]' _cell_volume [1505.4231] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.4819 1 Ba Ba1 3 0.0000 0.0000 0.9863 1 Na Na2 3 0.0000 0.0000 0.6791 1 In In3 3 0.0000 0.0000 0.1833 1 I I4 9 0.0318 0.3429 0.7494 1 I I5 9 0.0412 0.6694 0.2528 1 ]
OQMD	1754077	CrInO4	data_[Cr4In4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.9127] _cell_length_b [6.9127] _cell_length_c [6.2286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CrInO4] _chemical_formula_sum '[Cr4 In4 O16]' _cell_volume [297.6358] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1912 0.8241 1 ]
ALEX_PBE	agm002923692	Ca(CdH)2	data_[Ca2Cd4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1935] _cell_length_b [4.1935] _cell_length_c [11.2343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(CdH)2] _chemical_formula_sum '[Ca2 Cd4 H4]' _cell_volume [197.5615] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 H H2 4 0.0000 0.0000 0.4649 1 ]
ALEX_PBE	agm005674662	Pr2Mg12Tl7	data_[Pr2Mg12Tl7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.6877] _cell_length_b [11.6877] _cell_length_c [4.5217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Pr2Mg12Tl7] _chemical_formula_sum '[Pr2 Mg12 Tl7]' _cell_volume [534.9253] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.7649 1 Mg Mg1 6 0.0395 0.4285 0.2498 1 Mg Mg2 6 0.1076 0.2673 0.7471 1 Tl Tl3 6 0.1396 0.7124 0.2537 1 Tl Tl4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003907072	BaBePt2	data_[Ba3Be3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2524] _cell_length_b [4.2524] _cell_length_c [17.0605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaBePt2] _chemical_formula_sum '[Ba3 Be3 Pt6]' _cell_volume [267.1762] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 -0.0000 -0.0000 0.0000 1 Be Be1 3 0.0000 0.0000 0.5000 1 Pt Pt2 6 0.0000 0.0000 0.1962 1 ]
OQMD	1462427	HoMnB4	data_[Ho1Mn1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1161] _cell_length_b [3.1161] _cell_length_c [6.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [HoMnB4] _chemical_formula_sum '[Ho1 Mn1 B4]' _cell_volume [56.9990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.2889 1 ]
ALEX_PBE	agm001492676	TlVRuW2	data_[Tl1V1Ru1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6231] _cell_length_b [4.6231] _cell_length_c [4.4849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlVRuW2] _chemical_formula_sum '[Tl1 V1 Ru1 W2]' _cell_volume [95.8554] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm003792769	CaIr2Pt	data_[Ca1Ir2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8430] _cell_length_b [4.8181] _cell_length_c [4.8861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaIr2Pt] _chemical_formula_sum '[Ca1 Ir2 Pt1]' _cell_volume [66.9300] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.0000 0.5000 0.5000 1 Ir Ir2 1 0.5000 0.0000 0.5000 1 Pt Pt3 1 0.5000 0.5000 0.0000 1 ]
QE_TB	JQE-453242	FeNiSe2	data_[Fe1Ni1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4835] _cell_length_b [3.4835] _cell_length_c [5.5455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [FeNiSe2] _chemical_formula_sum '[Fe1 Ni1 Se2]' _cell_volume [58.2780] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.3333 0.6667 0.6411 1 Ni Ni1 1 0.6667 0.3333 0.3575 1 Se Se2 1 0.3333 0.6667 0.2521 1 Se Se3 1 0.6667 0.3333 0.7493 1 ]
ALEX_PBE	agm001646136	Ta2ZnHIr	data_[Ta2Zn1H1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0496] _cell_length_b [4.0496] _cell_length_c [4.0696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2ZnHIr] _chemical_formula_sum '[Ta2 Zn1 H1 Ir1]' _cell_volume [66.7394] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004289548	ZrAlSe	data_[Zr4Al4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4143] _cell_length_b [6.4143] _cell_length_c [6.4143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrAlSe] _chemical_formula_sum '[Zr4 Al4 Se4]' _cell_volume [263.9062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002915134	Ca(GaPt)2	data_[Ca2Ga4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0971] _cell_length_b [4.0971] _cell_length_c [11.1462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(GaPt)2] _chemical_formula_sum '[Ca2 Ga4 Pt4]' _cell_volume [187.1020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3817 1 ]
ALEX_PBE	agm006034537	Th4BiTe4	data_[Th8Bi2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9347] _cell_length_b [4.4117] _cell_length_c [11.1678] _cell_angle_alpha [90.0000] _cell_angle_beta [121.4062] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th4BiTe4] _chemical_formula_sum '[Th8 Bi2 Te8]' _cell_volume [628.0115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1184 0.0000 0.9167 1 Th Th1 4 0.2080 0.5000 0.2995 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 Te Te3 4 0.0981 0.0000 0.3897 1 Te Te4 4 0.1739 0.5000 0.7654 1 ]
ALEX_PBE	agm003762256	Ti6HgO	data_[Ti6Hg1O1] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7831] _cell_length_b [5.4095] _cell_length_c [5.4704] _cell_angle_alpha [81.5988] _cell_angle_beta [66.6836] _cell_angle_gamma [89.3263] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ti6HgO] _chemical_formula_sum '[Ti6 Hg1 O1]' _cell_volume [128.4220] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0583 0.8088 0.3425 1 Ti Ti1 2 0.1788 0.3256 0.0654 1 Ti Ti2 2 0.4224 0.9044 0.7688 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 O O4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003631435	Ni2IrW	data_[Ni2Ir1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6925] _cell_length_b [3.7307] _cell_length_c [5.2301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ni2IrW] _chemical_formula_sum '[Ni2 Ir1 W1]' _cell_volume [52.5354] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.5000 0.5000 0.2525 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 W W2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003796662	Y2PtPb	data_[Y4Pt2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9666] _cell_length_b [3.9666] _cell_length_c [15.4198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2PtPb] _chemical_formula_sum '[Y4 Pt2 Pb2]' _cell_volume [242.6157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.1773 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005931944	Tb2CeFe9	data_[Tb6Ce3Fe27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0778] _cell_length_b [5.0778] _cell_length_c [24.6470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2CeFe9] _chemical_formula_sum '[Tb6 Ce3 Fe27]' _cell_volume [550.3521] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1416 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 Fe Fe2 18 0.0015 0.5007 0.0822 1 Fe Fe3 6 0.0000 0.0000 0.3324 1 Fe Fe4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm001077705	Ti(SnTe2)2	data_[Ti2Sn4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5677] _cell_length_b [5.5677] _cell_length_c [14.8619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti(SnTe2)2] _chemical_formula_sum '[Ti2 Sn4 Te8]' _cell_volume [460.7014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3789 1 Te Te2 4 0.0000 0.0000 0.1831 1 Te Te3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005619863	K4P2Pd3	data_[K8P4Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5088] _cell_length_b [3.5936] _cell_length_c [8.0849] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7884] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K4P2Pd3] _chemical_formula_sum '[K8 P4 Pd6]' _cell_volume [512.0459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0684 0.5000 0.3723 1 K K1 4 0.2383 0.0000 0.2023 1 P P2 4 0.0918 0.5000 0.9701 1 Pd Pd3 4 0.0986 0.0000 0.7941 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002222019	Yb3(MnGa)4	data_[Yb6Mn8Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.5642] _cell_length_b [7.5642] _cell_length_c [7.5642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Yb3(MnGa)4] _chemical_formula_sum '[Yb6 Mn8 Ga8]' _cell_volume [432.7958] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 6 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.1186 0.1186 0.8814 1 Ga Ga2 8 0.1970 0.8030 0.8030 1 ]
ALEX_PBE	agm003311209	Sr2Li3Bi2	data_[Sr4Li6Bi4] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7627] _cell_length_b [4.9521] _cell_length_c [7.2669] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5220] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Li3Bi2] _chemical_formula_sum '[Sr4 Li6 Bi4]' _cell_volume [407.8574] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1414 0.0000 0.7610 1 Li Li1 4 0.1276 0.5000 0.4308 1 Li Li2 2 0.0000 0.5000 0.0000 1 Bi Bi3 4 0.1535 0.0000 0.2409 1 ]
ALEX_SCAN	agm004092691	CaYCo2	data_[Ca2Y2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8673] _cell_length_b [3.8673] _cell_length_c [9.6730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaYCo2] _chemical_formula_sum '[Ca2 Y2 Co4]' _cell_volume [144.6668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.5000 0.7500 1 Y Y1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.0000 0.0000 1 Co Co3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm001206670	ThGaSn2	data_[Th1Ga1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5656] _cell_length_b [4.5656] _cell_length_c [4.8320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ThGaSn2] _chemical_formula_sum '[Th1 Ga1 Sn2]' _cell_volume [100.7207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005969003	Cu2Pd8W	data_[Cu4Pd16W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9475] _cell_length_b [10.4262] _cell_length_c [4.1015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cu2Pd8W] _chemical_formula_sum '[Cu4 Pd16 W2]' _cell_volume [339.8620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.1152 0.0000 1 Pd Pd1 8 0.1714 0.3687 0.0000 1 Pd Pd2 4 0.0000 0.2489 0.5000 1 Pd Pd3 4 0.1692 0.0000 0.5000 1 W W4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004873565	BaGe(TeO4)2	data_[Ba2Ge2Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3927] _cell_length_b [6.2513] _cell_length_c [7.7077] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaGe(TeO4)2] _chemical_formula_sum '[Ba2 Ge2 Te4 O16]' _cell_volume [404.1407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 Ge Ge1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.1028 0.5000 0.6596 1 O O3 8 0.0187 0.2061 0.6854 1 O O4 4 0.1852 0.5000 0.8844 1 O O5 4 0.2275 0.0000 0.4955 1 ]
ALEX_PBE	agm004187773	Sc2FeMo	data_[Sc2Fe1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8867] _cell_length_b [4.2475] _cell_length_c [5.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9367] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sc2FeMo] _chemical_formula_sum '[Sc2 Fe1 Mo1]' _cell_volume [68.3457] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.2891 0.0000 0.2415 1 Fe Fe1 1 0.5000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm005463571	MnPt5	data_[Mn4Pt20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3933] _cell_length_b [7.3933] _cell_length_c [7.3933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnPt5] _chemical_formula_sum '[Mn4 Pt20]' _cell_volume [404.1273] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1248 0.1248 0.6248 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003433031	Sm3SbS2	data_[Sm12Sb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.9253] _cell_length_b [11.0183] _cell_length_c [6.6983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm3SbS2] _chemical_formula_sum '[Sm12 Sb4 S8]' _cell_volume [806.3272] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1582 0.0873 0.2500 1 Sm Sm1 4 0.0000 0.3974 0.2500 1 Sb Sb2 4 0.0000 0.1480 0.7500 1 S S3 8 0.1676 0.5000 0.0000 1 ]
ALEX_PBE	agm005839212	Cs(ClF)2	data_[Cs1Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1425] _cell_length_b [5.1425] _cell_length_c [7.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs(ClF)2] _chemical_formula_sum '[Cs1 Cl2 F2]' _cell_volume [176.1404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cl Cl1 2 0.3333 0.6667 0.3497 1 F F2 2 0.3333 0.6667 0.0992 1 ]
ALEX_PBE	agm005172584	NaAcPd5Pb2	data_[Na1Ac1Pd5Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2289] _cell_length_b [4.2289] _cell_length_c [11.6173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaAcPd5Pb2] _chemical_formula_sum '[Na1 Ac1 Pd5 Pb2]' _cell_volume [207.7612] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ac Ac1 1 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.5000 0.3087 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 Pb Pb4 2 0.5000 0.5000 0.1540 1 ]
OQMD	699318	BeVCrIn	data_[Be4V4Cr4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0320] _cell_length_b [6.0320] _cell_length_c [6.0320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeVCrIn] _chemical_formula_sum '[Be4 V4 Cr4 In4]' _cell_volume [219.4710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 V V1 4 0.2500 0.2500 0.7500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 In In3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005146027	Ac2CoPbO5	data_[Ac4Co2Pb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1720] _cell_length_b [7.1720] _cell_length_c [6.5664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ac2CoPbO5] _chemical_formula_sum '[Ac4 Co2 Pb2 O10]' _cell_volume [337.7579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1789 0.3211 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1435 0.6435 0.2581 1 O O4 2 0.0000 0.0000 0.5000 1 ]
QE_TB	JQE-870134	MgH	data_[Mg2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8545] _cell_length_b [3.0994] _cell_length_c [7.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4310] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MgH] _chemical_formula_sum '[Mg2 H2]' _cell_volume [61.2463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0028 0.0000 0.8079 1 H H1 2 0.4451 0.0000 0.6644 1 ]
ALEX_PBE	agm003987642	ScTlSi2	data_[Sc3Tl3Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3468] _cell_length_b [3.3468] _cell_length_c [26.2145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScTlSi2] _chemical_formula_sum '[Sc3 Tl3 Si6]' _cell_volume [254.2968] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 Si Si2 6 0.0000 0.0000 0.7556 1 ]
OQMD	369241	TbTmOs2	data_[Tb4Tm4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7615] _cell_length_b [6.7615] _cell_length_c [6.7615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbTmOs2] _chemical_formula_sum '[Tb4 Tm4 Os8]' _cell_volume [309.1187] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004570353

Rb2Sm(BO3)2

data_[Rb6Sm3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6266] _cell_length_b [5.6266] _cell_length_c [19.5223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Sm(BO3)2] _chemical_formula_sum '[Rb6 Sm3 B6 O18]' _cell_volume [535.2481] _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 6 0.0000 0.0000 0.2921 1 Sm Sm1 3 -0.0000 -0.0000 0.5000 1 B B2 6 0.0000 0.0000 0.0948 1 O O3 18 0.0504 0.5252 0.7614 1 ]

ALEX_PBE

agm001140690

TmMgAu2

data_[Tm1Mg1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4565] _cell_length_b [3.4565] _cell_length_c [6.8317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmMgAu2] _chemical_formula_sum '[Tm1 Mg1 Au2]' _cell_volume [81.6217] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Au Au2 2 0.5000 0.5000 0.2394 1 ]

ALEX_PBE

agm005688778

Ca3Ac3Pb4

data_[Ca6Ac6Pb8] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9728] _cell_length_b [12.0589] _cell_length_c [11.9663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca3Ac3Pb4] _chemical_formula_sum '[Ca6 Ac6 Pb8]' _cell_volume [717.5749] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2493 0.2501 1 Ca Ca1 2 0.5000 0.0000 0.1719 1 Ac Ac2 4 0.5000 0.1735 0.4985 1 Ac Ac3 2 0.5000 0.0000 0.8305 1 Pb Pb4 4 0.0000 0.1281 0.0041 1 Pb Pb5 2 0.0000 0.0000 0.3654 1 Pb Pb6 2 0.0000 0.0000 0.6267 1 ]

ALEX_PBE

agm005697504

ErBr2F

data_[Er2Br4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0756] _cell_length_b [4.3131] _cell_length_c [14.6514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ErBr2F] _chemical_formula_sum '[Er2 Br4 F2]' _cell_volume [257.5477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.5000 1 Br Br1 4 0.0000 0.0000 0.1313 1 F F2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003661875

Tb(Zn3Cu2)2

data_[Tb1Zn6Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.9984] _cell_length_b [6.9984] _cell_length_c [4.0162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Tb(Zn3Cu2)2] _chemical_formula_sum '[Tb1 Zn6 Cu4]' _cell_volume [170.3499] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.2034 0.7966 0.5000 1 Zn Zn2 3 0.5359 0.0719 0.0000 1 Cu Cu3 3 0.4114 0.2057 0.5000 1 Cu Cu4 1 0.3333 0.6667 0.0000 1 ]

ALEX_PBE

agm003381996

Ce3(PtRh)4

data_[Ce6Pt8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.7726] _cell_length_b [7.7726] _cell_length_c [7.7726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Ce3(PtRh)4] _chemical_formula_sum '[Ce6 Pt8 Rh8]' _cell_volume [469.5665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Rh Rh1 8 0.1177 0.1177 0.1177 1 Pt Pt2 8 0.2022 0.7978 0.2022 1 ]

ALEX_PBE

agm005435019

Cd4AgPt

data_[Cd16Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8579] _cell_length_b [7.8579] _cell_length_c [7.8579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cd4AgPt] _chemical_formula_sum '[Cd16 Ag4 Pt4]' _cell_volume [485.1987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 16 0.1248 0.1248 0.6248 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm002468229

CaNi3F

data_[Ca1Ni3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3613] _cell_length_b [4.3613] _cell_length_c [4.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaNi3F] _chemical_formula_sum '[Ca1 Ni3 F1]' _cell_volume [82.9586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001085481

Ac4Sb2P

data_[Ac8Sb4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6682] _cell_length_b [5.6682] _cell_length_c [17.2162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac4Sb2P] _chemical_formula_sum '[Ac8 Sb4 P2]' _cell_volume [553.1249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1725 1 Ac Ac1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.3679 1 P P3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003317060

Al2V5H2

data_[Al4V10H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3881] _cell_length_b [3.1610] _cell_length_c [7.0401] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al2V5H2] _chemical_formula_sum '[Al4 V10 H4]' _cell_volume [207.6021] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0701 0.5000 0.7066 1 V V1 4 0.1594 0.0000 0.4277 1 V V2 4 0.1997 0.5000 0.1564 1 V V3 2 0.0000 0.0000 0.0000 1 H H4 4 0.1872 0.0000 0.0349 1 ]

ALEX_PBE

agm004986423

Na2RhWO6

data_[Na2Rh1W1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 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 [5.5438] _cell_length_b [5.5438] _cell_length_c [3.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2RhWO6] _chemical_formula_sum '[Na2 Rh1 W1 O6]' _cell_volume [120.7481] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 O O3 4 0.2558 0.2558 0.5000 1 O O4 1 0.0000 0.0000 0.0000 1 O O5 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm005453830

CaCu4Ru

data_[Ca4Cu16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0370] _cell_length_b [7.0370] _cell_length_c [7.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCu4Ru] _chemical_formula_sum '[Ca4 Cu16 Ru4]' _cell_volume [348.4665] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 1 Cu Cu1 16 0.1241 0.1241 0.6241 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003543361

Tb3TmTh3

data_[Tb6Tm2Th6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4477] _cell_length_b [9.4477] _cell_length_c [5.8405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tb3TmTh3] _chemical_formula_sum '[Tb6 Tm2 Th6]' _cell_volume [451.4778] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0918 0.6215 0.2500 1 Tm Tm1 2 0.3333 0.6667 0.7500 1 Th Th2 6 0.0485 0.8141 0.7500 1 ]

ALEX_PBE

agm004602272

Nd3Dy2YBi6

data_[Nd6Dy4Y2Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7982] _cell_length_b [4.5474] _cell_length_c [9.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1220] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Dy2YBi6] _chemical_formula_sum '[Nd6 Dy4 Y2 Bi12]' _cell_volume [796.5770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1666 0.0000 0.8331 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Dy Dy2 4 0.1667 0.0000 0.3331 1 Y Y3 2 0.0000 0.5000 0.0000 1 Bi Bi4 4 0.0020 0.0000 0.2456 1 Bi Bi5 4 0.1649 0.5000 0.0882 1 Bi Bi6 4 0.1686 0.5000 0.5782 1 ]

ALEX_PBE

agm003100839

MgReRh

data_[Mg2Re2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8200] _cell_length_b [4.2406] _cell_length_c [7.7276] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7639] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgReRh] _chemical_formula_sum '[Mg2 Re2 Rh2]' _cell_volume [92.3033] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.4183 0.0000 0.4136 1 Mg Mg1 1 0.9629 0.0000 0.7528 1 Re Re2 1 0.4080 0.5000 0.9656 1 Re Re3 1 0.8464 0.0000 0.0937 1 Rh Rh4 1 0.4535 0.5000 0.6290 1 Rh Rh5 1 0.9116 0.5000 0.3020 1 ]

ALEX_PBE

agm004766486

Rb2CeCoS4

data_[Rb4Ce2Co2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.3679] _cell_length_b [7.3679] _cell_length_c [9.2013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Rb2CeCoS4] _chemical_formula_sum '[Rb4 Ce2 Co2 S8]' _cell_volume [499.4946] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.0000 0.5000 0.7500 1 Ce Ce2 2 0.0000 0.5000 0.2500 1 Co Co3 2 0.0000 0.0000 0.5000 1 S S4 8 0.1499 0.2267 0.3857 1 ]

OQMD

558877

Rb2BaHf

data_[Rb8Ba4Hf4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.3136] _cell_length_b [9.3136] _cell_length_c [9.3136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2BaHf] _chemical_formula_sum '[Rb8 Ba4 Hf4]' _cell_volume [807.8899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Ba Ba1 4 0.0000 0.0000 0.5000 1 Hf Hf2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004808270

CaTb2HgPd4

data_[Ca3Tb6Hg3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8849] _cell_length_b [4.8849] _cell_length_c [24.1190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaTb2HgPd4] _chemical_formula_sum '[Ca3 Tb6 Hg3 Pd12]' _cell_volume [498.4244] _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 3 0.0000 0.0000 0.0000 1 Tb Tb1 6 0.0000 0.0000 0.2437 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 6 0.0000 0.0000 0.1227 1 Pd Pd4 6 0.0000 0.0000 0.3753 1 ]

ALEX_PBE

agm001546485

HfCuPtRh2

data_[Hf1Cu1Pt1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8613] _cell_length_b [4.8613] _cell_length_c [4.8010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCuPtRh2] _chemical_formula_sum '[Hf1 Cu1 Pt1 Rh2]' _cell_volume [113.4569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]

OQMD

1601155

Li4Sb2PdPt

data_[Li4Sb2Pd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4767] _cell_length_b [4.4767] _cell_length_c [6.3319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li4Sb2PdPt] _chemical_formula_sum '[Li4 Sb2 Pd1 Pt1]' _cell_volume [126.8962] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.2504 1 Li Li1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.7495 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm001447894

RbSrLi2Ni

data_[Rb1Sr1Li2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7722] _cell_length_b [4.7722] _cell_length_c [6.2709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSrLi2Ni] _chemical_formula_sum '[Rb1 Sr1 Li2 Ni1]' _cell_volume [142.8149] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Li Li2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004217401

RuAuBr2

data_[Ru1Au1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2351] _cell_length_b [3.2351] _cell_length_c [8.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [RuAuBr2] _chemical_formula_sum '[Ru1 Au1 Br2]' _cell_volume [91.8801] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 1 0.0000 0.0000 0.5198 1 Au Au1 1 0.5000 0.5000 0.7152 1 Br Br2 1 0.0000 0.0000 0.9312 1 Br Br3 1 0.5000 0.5000 0.3339 1 ]

ALEX_PBE

agm005117715

DyEr2Ga

data_[Dy3Er6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5778] _cell_length_b [3.5778] _cell_length_c [30.3374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [DyEr2Ga] _chemical_formula_sum '[Dy3 Er6 Ga3]' _cell_volume [336.3170] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.0000 0.5003 1 Er Er1 3 0.0000 0.0000 0.0712 1 Er Er2 3 0.0000 0.0000 0.2621 1 Ga Ga3 3 0.0000 0.0000 0.6663 1 ]

ALEX_PBE

agm003446960

Ho4Sn2H

data_[Ho8Sn4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2485] _cell_length_b [6.4664] _cell_length_c [9.0448] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5562] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho4Sn2H] _chemical_formula_sum '[Ho8 Sn4 H2]' _cell_volume [344.3790] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0371 0.5011 0.2943 1 Ho Ho1 2 0.3675 0.2500 0.0578 1 Ho Ho2 2 0.4311 0.2500 0.6491 1 Sn Sn3 2 0.1880 0.7500 0.0304 1 Sn Sn4 2 0.3359 0.7500 0.5987 1 H H5 2 0.2118 0.2500 0.7968 1 ]

ALEX_PBE

agm004872556

CuSn2AuS4

data_[Cu4Sn8Au4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.9458] _cell_length_b [9.7625] _cell_length_c [10.2483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [CuSn2AuS4] _chemical_formula_sum '[Cu4 Sn8 Au4 S16]' _cell_volume [794.9639] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.5427 1 Sn Sn1 8 0.2500 0.2500 0.2762 1 Au Au2 4 0.0000 0.0000 0.9179 1 S S3 8 0.0000 0.2206 0.6161 1 S S4 8 0.2115 0.0000 0.3776 1 ]

ALEX_PBE

agm001779966

ZrCuSb2I

data_[Zr1Cu1Sb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0107] _cell_length_b [5.0107] _cell_length_c [5.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCuSb2I] _chemical_formula_sum '[Zr1 Cu1 Sb2 I1]' _cell_volume [134.4294] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Cu Cu1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005720783

LiTl2Hg3

data_[Li4Tl8Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1569] _cell_length_b [15.6620] _cell_length_c [7.6278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiTl2Hg3] _chemical_formula_sum '[Li4 Tl8 Hg12]' _cell_volume [616.0768] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.1559 0.0000 1 Tl Tl1 4 0.0000 0.1620 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 Hg Hg4 8 0.0000 0.3172 0.2091 1 Hg Hg5 4 0.0000 0.0000 0.2347 1 ]

OQMD

868281

GdGePd

data_[Gd4Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4637] _cell_length_b [6.4637] _cell_length_c [6.4637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdGePd] _chemical_formula_sum '[Gd4 Ge4 Pd4]' _cell_volume [270.0456] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]

OQMD

1456918

CdSiB4

data_[Cd2Si2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0798] _cell_length_b [5.3967] _cell_length_c [7.3106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CdSiB4] _chemical_formula_sum '[Cd2 Si2 B8]' _cell_volume [121.5067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3340 0.2435 1 ]

ALEX_PBE

agm001388298

PmTmScTl

data_[Pm4Tm4Sc4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5616] _cell_length_b [7.5616] _cell_length_c [7.5616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmTmScTl] _chemical_formula_sum '[Pm4 Tm4 Sc4 Tl4]' _cell_volume [432.3642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm001606759

CsHg2HPd

data_[Cs1Hg2H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6734] _cell_length_b [5.6734] _cell_length_c [3.9287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsHg2HPd] _chemical_formula_sum '[Cs1 Hg2 H1 Pd1]' _cell_volume [126.4583] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Hg Hg1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001193094

Ga5H

data_[Ga10H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2484] _cell_length_b [11.1821] _cell_length_c [4.1702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ga5H] _chemical_formula_sum '[Ga10 H2]' _cell_volume [198.1126] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.1442 0.5000 1 Ga Ga1 4 0.0000 0.3411 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.5000 1 H H3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002123454

MnSnPPt

data_[Mn1Sn1P1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.2289] _cell_length_b [2.9971] _cell_length_c [5.6002] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5702] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MnSnPPt] _chemical_formula_sum '[Mn1 Sn1 P1 Pt1]' _cell_volume [68.6989] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5787 0.0000 0.6710 1 Sn Sn1 1 0.1178 0.5000 0.8819 1 P P2 1 0.2756 0.5000 0.4123 1 Pt Pt3 1 0.7125 0.5000 0.2182 1 ]

ALEX_PBE

agm003810976

Re2NiIr

data_[Re2Ni1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7275] _cell_length_b [2.7275] _cell_length_c [7.5134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Re2NiIr] _chemical_formula_sum '[Re2 Ni1 Ir1]' _cell_volume [55.8928] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.9803 1 Re Re1 1 0.5000 0.5000 0.2599 1 Ni Ni2 1 0.5000 0.5000 0.7561 1 Ir Ir3 1 0.0000 0.0000 0.5037 1 ]

OQMD

552412

NdTc2Ir

data_[Nd4Tc8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5266] _cell_length_b [6.5266] _cell_length_c [6.5266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdTc2Ir] _chemical_formula_sum '[Nd4 Tc8 Ir4]' _cell_volume [278.0132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Tc Tc1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005082351

PaBiIO6

data_[Pa2Bi2I2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.9764] _cell_length_b [5.9764] _cell_length_c [9.3318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PaBiIO6] _chemical_formula_sum '[Pa2 Bi2 I2 O12]' _cell_volume [288.6487] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.2500 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 I I2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0080 0.3456 0.1383 1 ]

ALEX_PBE

agm001440141

LaYCrCo2

data_[La1Y1Cr1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5547] _cell_length_b [4.5547] _cell_length_c [4.7963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaYCrCo2] _chemical_formula_sum '[La1 Y1 Cr1 Co2]' _cell_volume [99.4984] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 Co Co3 2 0.0000 0.5000 0.0000 1 ]

OQMD

1256328

LiDyCdSe3

data_[Li4Dy4Cd4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0843] _cell_length_b [13.1795] _cell_length_c [11.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiDyCdSe3] _chemical_formula_sum '[Li4 Dy4 Cd4 Se12]' _cell_volume [598.7609] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2327 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.4767 0.7500 1 Se Se3 8 0.0000 0.3567 0.5641 1 Se Se4 4 0.0000 0.1049 0.7500 1 ]

ALEX_PBE

agm004730602

CePu3(ThS2)4

data_[Ce3Pu9Th12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9736] _cell_length_b [7.9736] _cell_length_c [19.7523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CePu3(ThS2)4] _chemical_formula_sum '[Ce3 Pu9 Th12 S24]' _cell_volume [1087.5644] _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 3 0.0000 0.0000 0.5000 1 Pu Pu1 9 0.0000 0.5000 0.5000 1 Th Th2 9 0.0000 0.5000 0.0000 1 Th Th3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0034 0.5017 0.7529 1 S S5 6 0.0000 0.0000 0.2460 1 ]

ALEX_PBE

agm004865283

LaPr(SmTm2)2

data_[La4Pr4Sm8Tm16] 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 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.7868] _cell_length_b [11.8735] _cell_length_c [13.2473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LaPr(SmTm2)2] _chemical_formula_sum '[La4 Pr4 Sm8 Tm16]' _cell_volume [1067.5029] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Sm Sm2 4 0.0000 0.0000 0.0000 1 Sm Sm3 4 0.2500 0.2500 0.7500 1 Tm Tm4 8 0.0000 0.0016 0.7503 1 Tm Tm5 8 0.2495 0.2500 0.9995 1 ]

ALEX_SCAN

agm002229582

La2Zr2S2O5

data_[La4Zr4S4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0169] _cell_length_b [4.0169] _cell_length_c [23.9371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2Zr2S2O5] _chemical_formula_sum '[La4 Zr4 S4 O10]' _cell_volume [386.2466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 0.3284 1 Zr Zr1 4 0.0000 0.0000 0.0815 1 S S2 4 0.0000 0.0000 0.2051 1 O O3 8 0.0000 0.5000 0.1044 1 O O4 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002177958

ScP2

data_[Sc4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3113] _cell_length_b [3.4043] _cell_length_c [9.1546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScP2] _chemical_formula_sum '[Sc4 P8]' _cell_volume [196.6889] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2110 0.7500 0.6524 1 P P1 4 0.1219 0.7500 0.9507 1 P P2 4 0.1348 0.7500 0.3513 1 ]

ALEX_PBE

agm005947444

Pu(NbGe)2

data_[Pu2Nb4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0438] _cell_length_b [4.0438] _cell_length_c [12.1585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pu(NbGe)2] _chemical_formula_sum '[Pu2 Nb4 Ge4]' _cell_volume [198.8230] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3971 1 ]

ALEX_PBE

agm003849020

TlSiTc2

data_[Tl1Si1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1461] _cell_length_b [3.1461] _cell_length_c [6.7037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlSiTc2] _chemical_formula_sum '[Tl1 Si1 Tc2]' _cell_volume [66.3516] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.4999 1 Tc Tc1 1 0.0000 0.0000 0.9726 1 Tc Tc2 1 0.5000 0.5000 0.2164 1 Si Si3 1 0.5000 0.5000 0.8110 1 ]

ALEX_SCAN

agm005437302

MgReTe4

data_[Mg4Re4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7432] _cell_length_b [8.7432] _cell_length_c [8.7432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgReTe4] _chemical_formula_sum '[Mg4 Re4 Te16]' _cell_volume [668.3513] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Te Te2 16 0.1258 0.1258 0.8742 1 ]

ALEX_PBE

agm002034740

KBe2Ge

data_[K2Be4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.3473] _cell_length_b [5.7142] _cell_length_c [6.8451] _cell_angle_alpha [83.5655] _cell_angle_beta [76.9838] _cell_angle_gamma [80.0926] _symmetry_Int_Tables_number [1] _chemical_formula_structural [KBe2Ge] _chemical_formula_sum '[K2 Be4 Ge2]' _cell_volume [162.7233] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.3858 0.9629 0.9302 1 K K1 1 0.8985 0.4781 0.7923 1 Be Be2 1 0.2921 0.7506 0.4060 1 Be Be3 1 0.4388 0.0812 0.4648 1 Be Be4 1 0.6405 0.4072 0.3895 1 Be Be5 1 0.9463 0.0738 0.4594 1 Ge Ge6 1 0.2052 0.3865 0.2466 1 Ge Ge7 1 0.8157 0.7880 0.2848 1 ]

ALEX_PBE

agm001177289

KInSn4

data_[K4In4Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9954] _cell_length_b [8.9954] _cell_length_c [8.9954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KInSn4] _chemical_formula_sum '[K4 In4 Sn16]' _cell_volume [727.8784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 0.0000 0.5000 1 In In1 4 0.2500 0.2500 0.2500 1 Sn Sn2 16 0.1247 0.3753 0.6247 1 ]

ALEX_PBE

agm003836526

Sc2AlTe

data_[Sc4Al2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5772] _cell_length_b [4.5772] _cell_length_c [8.2539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc2AlTe] _chemical_formula_sum '[Sc4 Al2 Te2]' _cell_volume [172.9285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.5000 0.2500 1 Al Al1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005632205

Tl6Cd2In

data_[Tl24Cd8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [4.8426] _cell_length_b [14.4358] _cell_length_c [14.7923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Tl6Cd2In] _chemical_formula_sum '[Tl24 Cd8 In4]' _cell_volume [1034.0908] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.1585 0.1673 1 Tl Tl1 8 0.0000 0.1613 0.5000 1 Cd Cd2 8 0.0000 0.0000 0.3334 1 In In3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003063160

MgTlF3

data_[Mg2Tl2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.3983] _cell_length_b [4.0234] _cell_length_c [6.6038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [MgTlF3] _chemical_formula_sum '[Mg2 Tl2 F6]' _cell_volume [170.0020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2500 0.0000 0.8288 1 Tl Tl1 2 0.2500 0.5000 0.2915 1 F F2 2 0.0000 0.0000 0.0000 1 F F3 2 0.2500 0.0000 0.5372 1 F F4 2 0.2500 0.5000 0.8228 1 ]

ALEX_SCAN

agm002635873

Mn2AlRh

data_[Mn8Al4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9909] _cell_length_b [5.9909] _cell_length_c [5.9909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2AlRh] _chemical_formula_sum '[Mn8 Al4 Rh4]' _cell_volume [215.0157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005042047

SmZrZnN3

data_[Sm2Zr2Zn2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9742] _cell_length_b [3.3173] _cell_length_c [7.5465] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9797] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SmZrZnN3] _chemical_formula_sum '[Sm2 Zr2 Zn2 N6]' _cell_volume [171.9506] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.1814 0.7500 0.2212 1 Zr Zr1 2 0.3429 0.2500 0.8628 1 Zn Zn2 2 0.1236 0.7500 0.5906 1 N N3 2 0.1315 0.7500 0.8643 1 N N4 2 0.1977 0.2500 0.4671 1 N N5 2 0.4297 0.2500 0.1417 1 ]

OQMD

987734

AcZrRu

data_[Ac4Zr4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7378] _cell_length_b [6.7378] _cell_length_c [6.7378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcZrRu] _chemical_formula_sum '[Ac4 Zr4 Ru4]' _cell_volume [305.8864] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004531989

Dy2BeNi4P3

data_[Dy2Be1Ni4P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8570] _cell_length_b [3.8570] _cell_length_c [9.2801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Dy2BeNi4P3] _chemical_formula_sum '[Dy2 Be1 Ni4 P3]' _cell_volume [138.0542] _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 [ Dy Dy0 2 0.0000 0.5000 0.7469 1 Be Be1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.3791 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 P P5 2 0.0000 0.5000 0.1376 1 P P6 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm006081937

Co(Ni2Pt)4

data_[Co1Ni8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6114] _cell_length_b [3.6394] _cell_length_c [12.8479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Co(Ni2Pt)4] _chemical_formula_sum '[Co1 Ni8 Pt4]' _cell_volume [168.8675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.3215 1 Ni Ni1 1 0.0000 0.0000 0.4892 1 Ni Ni2 1 0.0000 0.0000 0.7629 1 Ni Ni3 1 0.0000 0.5000 0.2068 1 Ni Ni4 1 0.0000 0.5000 0.9064 1 Ni Ni5 1 0.5000 0.0000 0.2068 1 Ni Ni6 1 0.5000 0.0000 0.6218 1 Ni Ni7 1 0.5000 0.5000 0.0609 1 Ni Ni8 1 0.5000 0.5000 0.7617 1 Pt Pt9 1 0.0000 0.0000 0.0621 1 Pt Pt10 1 0.0000 0.5000 0.6183 1 Pt Pt11 1 0.5000 0.0000 0.9048 1 Pt Pt12 1 0.5000 0.5000 0.3798 1 ]

QE_TB

JQE-629050

NiSN2

data_[Ni1S1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7885] _cell_length_b [2.7885] _cell_length_c [4.0593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NiSN2] _chemical_formula_sum '[Ni1 S1 N2]' _cell_volume [31.5635] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.5000 0.5000 0.5171 1 S S1 1 0.0000 0.0000 0.0593 1 N N2 1 0.0000 0.0000 0.4389 1 N N3 1 0.5000 0.5000 0.9948 1 ]

ALEX_PBE

agm005610860

Pm2AgHg3

data_[Pm16Ag8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.9140] _cell_length_b [9.9747] _cell_length_c [17.2358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pm2AgHg3] _chemical_formula_sum '[Pm16 Ag8 Hg24]' _cell_volume [1188.6614] _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 [ Pm Pm0 8 0.2493 0.0000 0.5000 1 Pm Pm1 8 0.2500 0.2500 0.2500 1 Ag Ag2 8 0.0000 0.0000 0.3333 1 Hg Hg3 16 0.0000 0.2459 0.4153 1 Hg Hg4 8 0.0000 0.0000 0.1687 1 ]

ALEX_PBE

agm005999249

InHg3Pd4

data_[In1Hg3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3460] _cell_length_b [3.3460] _cell_length_c [12.8964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InHg3Pd4] _chemical_formula_sum '[In1 Hg3 Pd4]' _cell_volume [144.3875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Hg Hg1 2 0.5000 0.5000 0.2495 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.1182 1 Pd Pd4 2 0.0000 0.0000 0.3743 1 ]

ALEX_PBE

agm001221289

Eu2IrRh

data_[Eu2Ir1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9834] _cell_length_b [4.9834] _cell_length_c [3.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Eu2IrRh] _chemical_formula_sum '[Eu2 Ir1 Rh1]' _cell_volume [86.1091] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.0000 0.5000 0.0000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]

ALEX_SCAN

agm003197212

Sc5Cu

data_[Sc10Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9844] _cell_length_b [3.3034] _cell_length_c [7.6019] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4109] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc5Cu] _chemical_formula_sum '[Sc10 Cu2]' _cell_volume [255.0087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1394 0.0000 0.3631 1 Sc Sc1 4 0.1694 0.0000 0.7976 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm001814698

Tm2TlV

data_[Tm2Tl1V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6304] _cell_length_b [3.6304] _cell_length_c [7.3762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm2TlV] _chemical_formula_sum '[Tm2 Tl1 V1]' _cell_volume [97.2156] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.2285 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 V V2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm001476273

RbCa2CCl

data_[Rb1Ca2C1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3398] _cell_length_b [5.3398] _cell_length_c [5.8140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCa2CCl] _chemical_formula_sum '[Rb1 Ca2 C1 Cl1]' _cell_volume [165.7728] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]

OQMD

680624

YGaO3

data_[Y1Ga1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6598] _cell_length_b [3.6598] _cell_length_c [4.4531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YGaO3] _chemical_formula_sum '[Y1 Ga1 O3]' _cell_volume [59.6451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.9587 1 Ga Ga1 1 0.0000 0.0000 0.5251 1 O O2 2 0.0000 0.5000 0.6520 1 O O3 1 0.0000 0.0000 0.1122 1 ]

ALEX_PBE

agm005417855

Fe(NiRh)2

data_[Fe2Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5640] _cell_length_b [3.5640] _cell_length_c [11.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Fe(NiRh)2] _chemical_formula_sum '[Fe2 Ni4 Rh4]' _cell_volume [144.4234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.4042 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm004598644

Pr6Si2PSe3

data_[Pr12Si4P2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7240] _cell_length_b [4.2720] _cell_length_c [8.6062] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Si2PSe3] _chemical_formula_sum '[Pr12 Si4 P2 Se6]' _cell_volume [668.5975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0034 0.0000 0.2405 1 Pr Pr1 4 0.1631 0.5000 0.0898 1 Pr Pr2 4 0.1687 0.5000 0.5774 1 Si Si3 4 0.1661 0.0000 0.3323 1 P P4 2 0.0000 0.5000 0.0000 1 Se Se5 4 0.1661 0.0000 0.8343 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004962788

Ba2NaInI6

data_[Ba6Na3In3I18] 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 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6642] _cell_length_b [8.6642] _cell_length_c [23.1565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ba2NaInI6] _chemical_formula_sum '[Ba6 Na3 In3 I18]' _cell_volume [1505.4231] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.4819 1 Ba Ba1 3 0.0000 0.0000 0.9863 1 Na Na2 3 0.0000 0.0000 0.6791 1 In In3 3 0.0000 0.0000 0.1833 1 I I4 9 0.0318 0.3429 0.7494 1 I I5 9 0.0412 0.6694 0.2528 1 ]

OQMD

1754077

CrInO4

data_[Cr4In4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.9127] _cell_length_b [6.9127] _cell_length_c [6.2286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CrInO4] _chemical_formula_sum '[Cr4 In4 O16]' _cell_volume [297.6358] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1912 0.8241 1 ]

ALEX_PBE

agm002923692

Ca(CdH)2

data_[Ca2Cd4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1935] _cell_length_b [4.1935] _cell_length_c [11.2343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(CdH)2] _chemical_formula_sum '[Ca2 Cd4 H4]' _cell_volume [197.5615] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 H H2 4 0.0000 0.0000 0.4649 1 ]

ALEX_PBE

agm005674662

Pr2Mg12Tl7

data_[Pr2Mg12Tl7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.6877] _cell_length_b [11.6877] _cell_length_c [4.5217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Pr2Mg12Tl7] _chemical_formula_sum '[Pr2 Mg12 Tl7]' _cell_volume [534.9253] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.7649 1 Mg Mg1 6 0.0395 0.4285 0.2498 1 Mg Mg2 6 0.1076 0.2673 0.7471 1 Tl Tl3 6 0.1396 0.7124 0.2537 1 Tl Tl4 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003907072

BaBePt2

data_[Ba3Be3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2524] _cell_length_b [4.2524] _cell_length_c [17.0605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaBePt2] _chemical_formula_sum '[Ba3 Be3 Pt6]' _cell_volume [267.1762] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 -0.0000 -0.0000 0.0000 1 Be Be1 3 0.0000 0.0000 0.5000 1 Pt Pt2 6 0.0000 0.0000 0.1962 1 ]

OQMD

1462427

HoMnB4

data_[Ho1Mn1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1161] _cell_length_b [3.1161] _cell_length_c [6.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [HoMnB4] _chemical_formula_sum '[Ho1 Mn1 B4]' _cell_volume [56.9990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.2889 1 ]

ALEX_PBE

agm001492676

TlVRuW2

data_[Tl1V1Ru1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6231] _cell_length_b [4.6231] _cell_length_c [4.4849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlVRuW2] _chemical_formula_sum '[Tl1 V1 Ru1 W2]' _cell_volume [95.8554] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm003792769

CaIr2Pt

data_[Ca1Ir2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8430] _cell_length_b [4.8181] _cell_length_c [4.8861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaIr2Pt] _chemical_formula_sum '[Ca1 Ir2 Pt1]' _cell_volume [66.9300] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.0000 0.5000 0.5000 1 Ir Ir2 1 0.5000 0.0000 0.5000 1 Pt Pt3 1 0.5000 0.5000 0.0000 1 ]

QE_TB

JQE-453242

FeNiSe2

data_[Fe1Ni1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4835] _cell_length_b [3.4835] _cell_length_c [5.5455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [FeNiSe2] _chemical_formula_sum '[Fe1 Ni1 Se2]' _cell_volume [58.2780] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.3333 0.6667 0.6411 1 Ni Ni1 1 0.6667 0.3333 0.3575 1 Se Se2 1 0.3333 0.6667 0.2521 1 Se Se3 1 0.6667 0.3333 0.7493 1 ]

ALEX_PBE

agm001646136

Ta2ZnHIr

data_[Ta2Zn1H1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0496] _cell_length_b [4.0496] _cell_length_c [4.0696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2ZnHIr] _chemical_formula_sum '[Ta2 Zn1 H1 Ir1]' _cell_volume [66.7394] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004289548

ZrAlSe

data_[Zr4Al4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4143] _cell_length_b [6.4143] _cell_length_c [6.4143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrAlSe] _chemical_formula_sum '[Zr4 Al4 Se4]' _cell_volume [263.9062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002915134

Ca(GaPt)2

data_[Ca2Ga4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0971] _cell_length_b [4.0971] _cell_length_c [11.1462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(GaPt)2] _chemical_formula_sum '[Ca2 Ga4 Pt4]' _cell_volume [187.1020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3817 1 ]

ALEX_PBE

agm006034537

Th4BiTe4

data_[Th8Bi2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9347] _cell_length_b [4.4117] _cell_length_c [11.1678] _cell_angle_alpha [90.0000] _cell_angle_beta [121.4062] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th4BiTe4] _chemical_formula_sum '[Th8 Bi2 Te8]' _cell_volume [628.0115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1184 0.0000 0.9167 1 Th Th1 4 0.2080 0.5000 0.2995 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 Te Te3 4 0.0981 0.0000 0.3897 1 Te Te4 4 0.1739 0.5000 0.7654 1 ]

ALEX_PBE

agm003762256

Ti6HgO

data_[Ti6Hg1O1] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7831] _cell_length_b [5.4095] _cell_length_c [5.4704] _cell_angle_alpha [81.5988] _cell_angle_beta [66.6836] _cell_angle_gamma [89.3263] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ti6HgO] _chemical_formula_sum '[Ti6 Hg1 O1]' _cell_volume [128.4220] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0583 0.8088 0.3425 1 Ti Ti1 2 0.1788 0.3256 0.0654 1 Ti Ti2 2 0.4224 0.9044 0.7688 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 O O4 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003631435

Ni2IrW

data_[Ni2Ir1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6925] _cell_length_b [3.7307] _cell_length_c [5.2301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ni2IrW] _chemical_formula_sum '[Ni2 Ir1 W1]' _cell_volume [52.5354] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.5000 0.5000 0.2525 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 W W2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003796662

Y2PtPb

data_[Y4Pt2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9666] _cell_length_b [3.9666] _cell_length_c [15.4198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2PtPb] _chemical_formula_sum '[Y4 Pt2 Pb2]' _cell_volume [242.6157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.1773 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005931944

Tb2CeFe9

data_[Tb6Ce3Fe27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0778] _cell_length_b [5.0778] _cell_length_c [24.6470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2CeFe9] _chemical_formula_sum '[Tb6 Ce3 Fe27]' _cell_volume [550.3521] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1416 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 Fe Fe2 18 0.0015 0.5007 0.0822 1 Fe Fe3 6 0.0000 0.0000 0.3324 1 Fe Fe4 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm001077705

Ti(SnTe2)2

data_[Ti2Sn4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5677] _cell_length_b [5.5677] _cell_length_c [14.8619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti(SnTe2)2] _chemical_formula_sum '[Ti2 Sn4 Te8]' _cell_volume [460.7014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3789 1 Te Te2 4 0.0000 0.0000 0.1831 1 Te Te3 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005619863

K4P2Pd3

data_[K8P4Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5088] _cell_length_b [3.5936] _cell_length_c [8.0849] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7884] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K4P2Pd3] _chemical_formula_sum '[K8 P4 Pd6]' _cell_volume [512.0459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0684 0.5000 0.3723 1 K K1 4 0.2383 0.0000 0.2023 1 P P2 4 0.0918 0.5000 0.9701 1 Pd Pd3 4 0.0986 0.0000 0.7941 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002222019

Yb3(MnGa)4

data_[Yb6Mn8Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.5642] _cell_length_b [7.5642] _cell_length_c [7.5642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Yb3(MnGa)4] _chemical_formula_sum '[Yb6 Mn8 Ga8]' _cell_volume [432.7958] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 6 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.1186 0.1186 0.8814 1 Ga Ga2 8 0.1970 0.8030 0.8030 1 ]

ALEX_PBE

agm003311209

Sr2Li3Bi2

data_[Sr4Li6Bi4] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7627] _cell_length_b [4.9521] _cell_length_c [7.2669] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5220] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Li3Bi2] _chemical_formula_sum '[Sr4 Li6 Bi4]' _cell_volume [407.8574] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1414 0.0000 0.7610 1 Li Li1 4 0.1276 0.5000 0.4308 1 Li Li2 2 0.0000 0.5000 0.0000 1 Bi Bi3 4 0.1535 0.0000 0.2409 1 ]

ALEX_SCAN

agm004092691

CaYCo2

data_[Ca2Y2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8673] _cell_length_b [3.8673] _cell_length_c [9.6730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaYCo2] _chemical_formula_sum '[Ca2 Y2 Co4]' _cell_volume [144.6668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.5000 0.7500 1 Y Y1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.0000 0.0000 1 Co Co3 2 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm001206670

ThGaSn2

data_[Th1Ga1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5656] _cell_length_b [4.5656] _cell_length_c [4.8320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ThGaSn2] _chemical_formula_sum '[Th1 Ga1 Sn2]' _cell_volume [100.7207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005969003

Cu2Pd8W

data_[Cu4Pd16W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9475] _cell_length_b [10.4262] _cell_length_c [4.1015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cu2Pd8W] _chemical_formula_sum '[Cu4 Pd16 W2]' _cell_volume [339.8620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.1152 0.0000 1 Pd Pd1 8 0.1714 0.3687 0.0000 1 Pd Pd2 4 0.0000 0.2489 0.5000 1 Pd Pd3 4 0.1692 0.0000 0.5000 1 W W4 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004873565

BaGe(TeO4)2

data_[Ba2Ge2Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3927] _cell_length_b [6.2513] _cell_length_c [7.7077] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaGe(TeO4)2] _chemical_formula_sum '[Ba2 Ge2 Te4 O16]' _cell_volume [404.1407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 Ge Ge1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.1028 0.5000 0.6596 1 O O3 8 0.0187 0.2061 0.6854 1 O O4 4 0.1852 0.5000 0.8844 1 O O5 4 0.2275 0.0000 0.4955 1 ]

ALEX_PBE

agm004187773

Sc2FeMo

data_[Sc2Fe1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8867] _cell_length_b [4.2475] _cell_length_c [5.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9367] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sc2FeMo] _chemical_formula_sum '[Sc2 Fe1 Mo1]' _cell_volume [68.3457] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.2891 0.0000 0.2415 1 Fe Fe1 1 0.5000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005463571

MnPt5

data_[Mn4Pt20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3933] _cell_length_b [7.3933] _cell_length_c [7.3933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnPt5] _chemical_formula_sum '[Mn4 Pt20]' _cell_volume [404.1273] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1248 0.1248 0.6248 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003433031

Sm3SbS2

data_[Sm12Sb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.9253] _cell_length_b [11.0183] _cell_length_c [6.6983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm3SbS2] _chemical_formula_sum '[Sm12 Sb4 S8]' _cell_volume [806.3272] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1582 0.0873 0.2500 1 Sm Sm1 4 0.0000 0.3974 0.2500 1 Sb Sb2 4 0.0000 0.1480 0.7500 1 S S3 8 0.1676 0.5000 0.0000 1 ]

ALEX_PBE

agm005839212

Cs(ClF)2

data_[Cs1Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1425] _cell_length_b [5.1425] _cell_length_c [7.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs(ClF)2] _chemical_formula_sum '[Cs1 Cl2 F2]' _cell_volume [176.1404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cl Cl1 2 0.3333 0.6667 0.3497 1 F F2 2 0.3333 0.6667 0.0992 1 ]

ALEX_PBE

agm005172584

NaAcPd5Pb2

data_[Na1Ac1Pd5Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2289] _cell_length_b [4.2289] _cell_length_c [11.6173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaAcPd5Pb2] _chemical_formula_sum '[Na1 Ac1 Pd5 Pb2]' _cell_volume [207.7612] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Ac Ac1 1 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.5000 0.3087 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 Pb Pb4 2 0.5000 0.5000 0.1540 1 ]

OQMD

699318

BeVCrIn

data_[Be4V4Cr4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0320] _cell_length_b [6.0320] _cell_length_c [6.0320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeVCrIn] _chemical_formula_sum '[Be4 V4 Cr4 In4]' _cell_volume [219.4710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 V V1 4 0.2500 0.2500 0.7500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 In In3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005146027

Ac2CoPbO5

data_[Ac4Co2Pb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1720] _cell_length_b [7.1720] _cell_length_c [6.5664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ac2CoPbO5] _chemical_formula_sum '[Ac4 Co2 Pb2 O10]' _cell_volume [337.7579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1789 0.3211 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1435 0.6435 0.2581 1 O O4 2 0.0000 0.0000 0.5000 1 ]

QE_TB

JQE-870134

MgH

data_[Mg2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8545] _cell_length_b [3.0994] _cell_length_c [7.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4310] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MgH] _chemical_formula_sum '[Mg2 H2]' _cell_volume [61.2463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0028 0.0000 0.8079 1 H H1 2 0.4451 0.0000 0.6644 1 ]

ALEX_PBE

agm003987642

ScTlSi2

data_[Sc3Tl3Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3468] _cell_length_b [3.3468] _cell_length_c [26.2145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScTlSi2] _chemical_formula_sum '[Sc3 Tl3 Si6]' _cell_volume [254.2968] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 Si Si2 6 0.0000 0.0000 0.7556 1 ]

OQMD

369241

TbTmOs2

data_[Tb4Tm4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7615] _cell_length_b [6.7615] _cell_length_c [6.7615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbTmOs2] _chemical_formula_sum '[Tb4 Tm4 Os8]' _cell_volume [309.1187] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]