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alldb_clean

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8.78k
ALEX_PBE
agm005921502
Tm5ZnCu2
data_[Tm20Zn4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.6804] _cell_length_b [7.6804] _cell_length_c [12.6551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tm5ZnCu2] _chemical_formula_sum '[Tm20 Zn4 Cu8]' _cell_volume [746.4981] _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 [ Tm Tm0 16 0.1594 0.3406 0.3559 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.0000 0.2500 1 Cu Cu3 8 0.1268 0.6268 0.5000 1 ]
ALEX_PBE
agm004531385
LiNd2Ni4P3
data_[Li1Nd2Ni4P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 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 [3.9989] _cell_length_b [3.9989] _cell_length_c [9.3300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiNd2Ni4P3] _chemical_formula_sum '[Li1 Nd2 Ni4 P3]' _cell_volume [149.2005] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Nd Nd1 2 0.0000 0.5000 0.2458 1 Ni Ni2 2 0.0000 0.5000 0.6231 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 0.8677 1 P P6 1 0.5000 0.5000 0.5000 1 ]
MP
mp-780594
Li2Fe(SO4)2
data_[Li16Fe8S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.2958] _cell_length_b [13.8587] _cell_length_c [9.4015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Li2Fe(SO4)2] _chemical_formula_sum '[Li16 Fe8 S16 O64]' _cell_volume [1211.1684] _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 [ Li Li0 8 0.0455 0.6273 0.7755 1 Li Li1 8 0.2202 0.1260 0.5337 1 Fe Fe2 8 0.1031 0.1235 0.1393 1 S S3 8 0.0698 0.7275 0.0742 1 S S4 8 0.1875 0.0093 0.8392 1 O O5 8 0.0024 0.6539 0.9823 1 O O6 8 0.0143 0.7215 0.2231 1 O O7 8 0.0340 0.5033 0.2952 1 O O8 8 0.0378 0.6712 0.5253 1 O O9 8 0.2002 0.0234 0.9960 1 O O10 8 0.2305 0.7218 0.0725 1 O O11 8 0.2314 0.0820 0.3121 1 O O12 8 0.2449 0.0929 0.7584 1 ]
ALEX_SCAN
agm002845987
Li2CoPb
data_[Li8Co4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.6955] _cell_length_b [3.6955] _cell_length_c [19.3558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2CoPb] _chemical_formula_sum '[Li8 Co4 Pb4]' _cell_volume [264.3401] _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 8 0.2290 0.2500 0.6250 1 Co Co1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004694208
Rb3Tb3TmS8
data_[Rb9Tb9Tm3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0743] _cell_length_b [8.0743] _cell_length_c [23.4977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Tb3TmS8] _chemical_formula_sum '[Rb9 Tb9 Tm3 S24]' _cell_volume [1326.6791] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Tb Tb1 9 0.0000 0.5000 0.0000 1 Tm Tm2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0050 0.5025 0.7290 1 S S4 6 0.0000 0.0000 0.2693 1 ]
ALEX_PBE
agm005807529
TaCdI6
data_[Ta2Cd2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5665] _cell_length_b [13.3426] _cell_length_c [7.5531] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6934] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaCdI6] _chemical_formula_sum '[Ta2 Cd2 I12]' _cell_volume [708.5378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 Cd Cd1 2 0.0000 0.0000 0.5000 1 I I2 8 0.2354 0.3530 0.2362 1 I I3 4 0.2195 0.5000 0.7812 1 ]
OQMD
1743071
MoI3O
data_[Mo4I12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.7885] _cell_length_b [3.8153] _cell_length_c [12.7564] _cell_angle_alpha [90.0000] _cell_angle_beta [120.1564] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [MoI3O] _chemical_formula_sum '[Mo4 I12 O4]' _cell_volume [622.3423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.1188 0.9689 0.1872 1 I I1 4 0.1039 0.9928 0.9550 1 I I2 4 0.1091 0.9923 0.3913 1 I I3 4 0.1718 0.4929 0.7062 1 O O4 4 0.1158 0.4835 0.1823 1 ]
ALEX_SCAN
agm004230855
LaIrSe2
data_[La2Ir2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8819] _cell_length_b [5.3560] _cell_length_c [8.2318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaIrSe2] _chemical_formula_sum '[La2 Ir2 Se4]' _cell_volume [171.1519] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.5000 0.3134 1 ]
ALEX_PBE
agm005753517
Pr4NdMg
data_[Pr4Nd1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7336] _cell_length_b [3.7336] _cell_length_c [14.6833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr4NdMg] _chemical_formula_sum '[Pr4 Nd1 Mg1]' _cell_volume [204.6821] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.3523 1 Pr Pr1 2 0.5000 0.5000 0.1772 1 Nd Nd2 1 0.0000 0.0000 0.0000 1 Mg Mg3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005166272
Pm5PrSm2Th
data_[Pm20Pr4Sm8Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7579] _cell_length_b [20.5160] _cell_length_c [10.6009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm5PrSm2Th] _chemical_formula_sum '[Pm20 Pr4 Sm8 Th4]' _cell_volume [1252.2702] _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 0.0000 0.0160 0.9773 1 Pm Pm1 4 0.0000 0.2761 0.6836 1 Pm Pm2 4 0.0000 0.2949 0.2941 1 Pm Pm3 4 0.0000 0.3881 0.9740 1 Pr Pr4 4 0.0000 0.4108 0.5516 1 Pm Pm5 4 0.0000 0.4782 0.2600 1 Sm Sm6 4 0.0000 0.1156 0.2694 1 Sm Sm7 4 0.0000 0.1160 0.6795 1 Th Th8 4 0.0000 0.1998 0.9865 1 ]
ALEX_PBE
agm004378710
Tc2OsAu
data_[Tc4Os2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.8440] _cell_length_b [4.6014] _cell_length_c [9.5705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Tc2OsAu] _chemical_formula_sum '[Tc4 Os2 Au2]' _cell_volume [125.2409] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0011 1 Tc Tc1 2 0.0000 0.5000 0.2334 1 Os Os2 2 0.0000 0.5000 0.7674 1 Au Au3 2 0.0000 0.0000 0.4980 1 ]
ALEX_PBE
agm001665291
Ca2ZnGeN
data_[Ca2Zn1Ge1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0863] _cell_length_b [5.0863] _cell_length_c [3.7888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2ZnGeN] _chemical_formula_sum '[Ca2 Zn1 Ge1 N1]' _cell_volume [98.0155] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003393446
Tb2Se2Br
data_[Tb8Se8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9392] _cell_length_b [5.7072] _cell_length_c [8.2792] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0760] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Se2Br] _chemical_formula_sum '[Tb8 Se8 Br4]' _cell_volume [577.8210] _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 0.0017 0.5000 0.7388 1 Tb Tb1 4 0.1607 0.0000 0.5746 1 Se Se2 4 0.0041 0.0000 0.7531 1 Se Se3 4 0.1713 0.5000 0.5895 1 Br Br4 4 0.1617 0.5000 0.0879 1 ]
ALEX_SCAN
agm002908929
Al(WCl)2
data_[Al2W4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7796] _cell_length_b [3.7796] _cell_length_c [12.0109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al(WCl)2] _chemical_formula_sum '[Al2 W4 Cl4]' _cell_volume [171.5844] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 W W1 4 0.0000 0.0000 0.3984 1 Cl Cl2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003945924
Zr2MnSb
data_[Zr4Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1030] _cell_length_b [3.7899] _cell_length_c [10.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Zr2MnSb] _chemical_formula_sum '[Zr4 Mn2 Sb2]' _cell_volume [166.5765] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.9054 1 Zr Zr1 2 0.5000 0.0000 0.6050 1 Mn Mn2 2 0.0000 0.0000 0.1628 1 Sb Sb3 2 0.5000 0.0000 0.3260 1 ]
ALEX_PBE
agm001999420
Th2TaCd
data_[Th6Ta3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2467] _cell_length_b [3.2467] _cell_length_c [35.3455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2TaCd] _chemical_formula_sum '[Th6 Ta3 Cd3]' _cell_volume [322.6682] _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 [ Th Th0 6 0.0000 0.0000 0.0838 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 Cd Cd2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001738023
MgTeHN2
data_[Mg1Te1H1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1831] _cell_length_b [4.1831] _cell_length_c [3.4444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgTeHN2] _chemical_formula_sum '[Mg1 Te1 H1 N2]' _cell_volume [60.2723] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005969173
Ho2HgI2
data_[Ho6Hg3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1102] _cell_length_b [4.1102] _cell_length_c [35.9179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2HgI2] _chemical_formula_sum '[Ho6 Hg3 I6]' _cell_volume [525.4915] _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 [ Ho Ho0 6 0.0000 0.0000 0.3859 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.2240 1 ]
OQMD
1602761
Ba5H
data_[Ba5H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.0635] _cell_length_b [8.0635] _cell_length_c [7.5378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ba5H] _chemical_formula_sum '[Ba5 H1]' _cell_volume [424.4459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 1 Ba Ba1 2 0.3333 0.6667 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001449070
CrHg2PO
data_[Cr1Hg2P1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5322] _cell_length_b [5.5322] _cell_length_c [3.4583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrHg2PO] _chemical_formula_sum '[Cr1 Hg2 P1 O1]' _cell_volume [105.8435] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002789758
Al2CdRe
data_[Al8Cd4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2929] _cell_length_b [7.2929] _cell_length_c [5.6149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Al2CdRe] _chemical_formula_sum '[Al8 Cd4 Re4]' _cell_volume [298.6373] _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 [ Al Al0 8 0.2185 0.2500 0.1250 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002007052
Er2ScTa
data_[Er6Sc3Ta3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1860] _cell_length_b [3.1860] _cell_length_c [33.9877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2ScTa] _chemical_formula_sum '[Er6 Sc3 Ta3]' _cell_volume [298.7666] _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 [ Er Er0 6 0.0000 0.0000 0.0868 1 Sc Sc1 3 -0.0000 -0.0000 0.5000 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001925412
CeScGe2
data_[Ce3Sc3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4950] _cell_length_b [4.4950] _cell_length_c [15.5683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeScGe2] _chemical_formula_sum '[Ce3 Sc3 Ge6]' _cell_volume [272.4122] _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 0.0000 1 Sc Sc1 3 -0.0000 -0.0000 0.5000 1 Ge Ge2 6 0.0000 0.0000 0.2370 1 ]
ALEX_PBE
agm003614569
Tm2HC
data_[Tm6H3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5427] _cell_length_b [3.5427] _cell_length_c [16.8444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm2HC] _chemical_formula_sum '[Tm6 H3 C3]' _cell_volume [183.0834] _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 [ Tm Tm0 6 0.0000 0.0000 0.2568 1 H H1 3 0.0000 0.0000 0.5000 1 C C2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm002095245
LiTcP
data_[Li1Tc1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.9346] _cell_length_b [3.9346] _cell_length_c [3.0813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiTcP] _chemical_formula_sum '[Li1 Tc1 P1]' _cell_volume [41.3107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.6441 1 Tc Tc1 1 0.3333 0.6667 0.1382 1 P P2 1 0.6667 0.3333 0.0344 1 ]
ALEX_PBE
agm004510824
LiAc2Ga3Ge4
data_[Li1Ac2Ga3Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5425] _cell_length_b [4.5425] _cell_length_c [10.9176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiAc2Ga3Ge4] _chemical_formula_sum '[Li1 Ac2 Ga3 Ge4]' _cell_volume [225.2738] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Ac Ac1 2 0.0000 0.5000 0.2448 1 Ga Ga2 2 0.0000 0.5000 0.8747 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Ge Ge4 2 0.0000 0.5000 0.6367 1 Ge Ge5 1 0.0000 0.0000 0.0000 1 Ge Ge6 1 0.5000 0.5000 0.0000 1 ]
OQMD
1548187
NaScSeO
data_[Na3Sc3Se3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5015] _cell_length_b [3.5015] _cell_length_c [18.9831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaScSeO] _chemical_formula_sum '[Na3 Sc3 Se3 O3]' _cell_volume [201.5630] _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 [ Na Na0 3 0.0000 0.0000 0.4888 1 Sc Sc1 3 0.0000 0.0000 0.0173 1 Se Se2 3 0.0000 0.0000 0.2604 1 O O3 3 0.0000 0.0000 0.7335 1 ]
ALEX_PBE
agm002417373
BeNbMo3
data_[Be1Nb1Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2817] _cell_length_b [4.2817] _cell_length_c [4.2817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeNbMo3] _chemical_formula_sum '[Be1 Nb1 Mo3]' _cell_volume [78.4953] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Mo Mo2 3 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-378384
CrCuO
data_[Cr1Cu1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3501] _cell_length_b [4.7626] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CrCuO] _chemical_formula_sum '[Cr1 Cu1 O1]' _cell_volume [166.3180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.2200 0.0000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.2200 1 O O2 1 0.7800 0.0000 0.7800 1 ]
ALEX_PBE
agm006056263
Fe6Ni8Mo
data_[Fe18Ni24Mo3] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.9019] _cell_length_b [5.9019] _cell_length_c [19.0422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Fe6Ni8Mo] _chemical_formula_sum '[Fe18 Ni24 Mo3]' _cell_volume [574.4276] _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 [ Fe Fe0 18 0.0533 0.4485 0.2668 1 Ni Ni1 18 0.0286 0.7717 0.1959 1 Ni Ni2 6 0.0000 0.0000 0.3004 1 Mo Mo3 3 0.0000 0.0000 0.0000 1 ]
OQMD
1554364
Sr2CoSi2Ir
data_[Sr2Co1Si2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0340] _cell_length_b [4.0340] _cell_length_c [8.5240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2CoSi2Ir] _chemical_formula_sum '[Sr2 Co1 Si2 Ir1]' _cell_volume [138.7115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.1869 1 Co Co1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.6425 1 Ir Ir3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004484290
Rb2BAsF6
data_[Rb8B4As4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7368] _cell_length_b [8.7368] _cell_length_c [8.7368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2BAsF6] _chemical_formula_sum '[Rb8 B4 As4 F24]' _cell_volume [666.8864] _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 [ Rb Rb0 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2371 1 ]
OQMD
1113368
MnTe2Pd
data_[Mn4Te8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0308] _cell_length_b [7.0308] _cell_length_c [7.0308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnTe2Pd] _chemical_formula_sum '[Mn4 Te8 Pd4]' _cell_volume [347.5470] _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 0.2500 0.2500 0.7500 1 Te Te1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001833725
PaCuNi
data_[Pa2Cu2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0884] _cell_length_b [3.0884] _cell_length_c [10.2054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PaCuNi] _chemical_formula_sum '[Pa2 Cu2 Ni2]' _cell_volume [97.3385] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.9416 1 Cu Cu1 2 0.0000 0.0000 0.6420 1 Ni Ni2 2 0.0000 0.0000 0.2664 1 ]
ALEX_PBE
agm003658967
Rb4ReO5
data_[Rb8Re2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [8.4690] _cell_length_b [8.4690] _cell_length_c [6.0257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Rb4ReO5] _chemical_formula_sum '[Rb8 Re2 O10]' _cell_volume [432.1845] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1080 0.7031 0.5316 1 Re Re1 2 0.0000 0.0000 0.0719 1 O O2 8 0.0670 0.7913 0.9857 1 O O3 2 0.0000 0.0000 0.3689 1 ]
ALEX_PBE
agm004541573
Pr2Y(TeSe)2
data_[Pr4Y2Te4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3011] _cell_length_b [5.3011] _cell_length_c [16.1401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr2Y(TeSe)2] _chemical_formula_sum '[Pr4 Y2 Te4 Se4]' _cell_volume [453.5579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.3812 1 Y Y1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.1862 1 Se Se3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005585335
Pm2PrY
data_[Pm4Pr2Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.1746] _cell_length_b [5.1746] _cell_length_c [10.2636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Pm2PrY] _chemical_formula_sum '[Pm4 Pr2 Y2]' _cell_volume [274.8213] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.7500 1 Y Y3 2 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm003175461
Sr2CdSb
data_[Sr2Cd1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3479] _cell_length_b [5.3479] _cell_length_c [4.3688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2CdSb] _chemical_formula_sum '[Sr2 Cd1 Sb1]' _cell_volume [124.9467] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001309767
AcThAgRu
data_[Ac4Th4Ag4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Th 1.3000 1.8000 1.0800 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4436] _cell_length_b [7.4436] _cell_length_c [7.4436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcThAgRu] _chemical_formula_sum '[Ac4 Th4 Ag4 Ru4]' _cell_volume [412.4302] _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 0.2500 1 Th Th1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-767424
Sc2Sb
data_[Sc4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6737] _cell_length_b [4.7590] _cell_length_c [6.8345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sc2Sb] _chemical_formula_sum '[Sc4 Sb2]' _cell_volume [152.0153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.0000 0.2526 1 Sb Sb1 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002677226
GaTe2Br
data_[Ga4Te8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4249] _cell_length_b [7.4249] _cell_length_c [7.4249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaTe2Br] _chemical_formula_sum '[Ga4 Te8 Br4]' _cell_volume [409.3279] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003175922
YCo2Cu
data_[Y3Co6Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9497] _cell_length_b [3.9497] _cell_length_c [13.9078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YCo2Cu] _chemical_formula_sum '[Y3 Co6 Cu3]' _cell_volume [187.8945] _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 [ Y Y0 3 0.0000 0.0000 0.7449 1 Co Co1 3 0.0000 0.0000 0.2669 1 Co Co2 3 0.0000 0.0000 0.9431 1 Cu Cu3 3 0.0000 0.0000 0.5438 1 ]
OQMD
741367
SiOsPt2
data_[Si4Os4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1892] _cell_length_b [6.1892] _cell_length_c [6.1892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SiOsPt2] _chemical_formula_sum '[Si4 Os4 Pt8]' _cell_volume [237.0829] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.2500 0.2500 0.7500 1 Os Os1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003944208
CaLaCo2
data_[Ca2La2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8779] _cell_length_b [4.0045] _cell_length_c [12.6720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaLaCo2] _chemical_formula_sum '[Ca2 La2 Co4]' _cell_volume [196.7805] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2513 1 La La1 2 0.0000 0.5000 0.5063 1 Co Co2 2 0.0000 0.0000 0.6562 1 Co Co3 2 0.0000 0.5000 0.0861 1 ]
ALEX_PBE
agm001102553
Er3CdC
data_[Er3Cd1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8778] _cell_length_b [4.8778] _cell_length_c [4.8778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Er3CdC] _chemical_formula_sum '[Er3 Cd1 C1]' _cell_volume [116.0578] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005944416
PaZn5Cu2
data_[Pa2Zn10Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8313] _cell_length_b [7.2916] _cell_length_c [9.3089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PaZn5Cu2] _chemical_formula_sum '[Pa2 Zn10 Cu4]' _cell_volume [260.0532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Zn Zn1 8 0.0000 0.1869 0.3534 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Cu Cu3 4 0.0000 0.5000 0.2638 1 ]
ALEX_PBE
agm003050818
La3BiC
data_[La12Bi4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5787] _cell_length_b [5.1428] _cell_length_c [9.6828] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3BiC] _chemical_formula_sum '[La12 Bi4 C4]' _cell_volume [598.3917] _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 0.0921 0.0000 0.1774 1 La La1 4 0.1371 0.0000 0.6548 1 La La2 4 0.1498 0.5000 0.9409 1 Bi Bi3 4 0.0864 0.5000 0.3884 1 C C4 4 0.1145 0.0000 0.9096 1 ]
ALEX_PBE
agm002868968
RbRe2Ni
data_[Rb4Re8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.8397] _cell_length_b [4.8397] _cell_length_c [17.3572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbRe2Ni] _chemical_formula_sum '[Rb4 Re8 Ni4]' _cell_volume [406.5482] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Re Re1 8 0.0000 0.2500 0.6250 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001210173
KLuPb2
data_[K1Lu1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Lu 1.2700 1.7500 1.0010 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7951] _cell_length_b [5.7951] _cell_length_c [3.6503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLuPb2] _chemical_formula_sum '[K1 Lu1 Pb2]' _cell_volume [122.5891] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.5000 0.5000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004882037
RbSrAl2F8
data_[Rb3Sr3Al6F24] 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 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5663] _cell_length_b [5.5663] _cell_length_c [27.9517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [RbSrAl2F8] _chemical_formula_sum '[Rb3 Sr3 Al6 F24]' _cell_volume [750.0254] _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 3 -0.0000 0.0000 0.5000 1 Sr Sr1 3 0.0000 0.0000 0.0000 1 Al Al2 6 0.0000 0.0000 0.2545 1 F F3 18 0.0241 0.3003 0.7233 1 F F4 6 0.0000 0.0000 0.1936 1 ]
ALEX_PBE
agm003329838
Tb3In3Hg2
data_[Tb3In3Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.9674] _cell_length_b [5.0333] _cell_length_c [8.2408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Tb3In3Hg2] _chemical_formula_sum '[Tb3 In3 Hg2]' _cell_volume [206.0405] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 Tb Tb1 1 0.0000 0.5000 0.5000 1 Tb Tb2 1 0.5000 0.0000 0.5000 1 In In3 2 0.5000 0.5000 0.2475 1 In In4 1 0.5000 0.0000 0.0000 1 Hg Hg5 2 0.0000 0.0000 0.2533 1 ]
ALEX_PBE
agm003813749
ReIr2W
data_[Re2Ir4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9303] _cell_length_b [3.9303] _cell_length_c [7.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ReIr2W] _chemical_formula_sum '[Re2 Ir4 W2]' _cell_volume [119.6608] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.7500 1 W W3 2 0.0000 0.5000 0.2500 1 ]
OQMD
1124380
Sr2AgPt
data_[Sr8Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [7.3306] _cell_length_b [7.3306] _cell_length_c [7.3306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr2AgPt] _chemical_formula_sum '[Sr8 Ag4 Pt4]' _cell_volume [393.9287] _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 [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002053170
CaYRu
data_[Ca4Y4Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3097] _cell_length_b [3.4538] _cell_length_c [7.0001] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8100] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaYRu] _chemical_formula_sum '[Ca4 Y4 Ru4]' _cell_volume [311.0978] _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 0.1279 0.5000 0.0636 1 Y Y1 4 0.1257 0.5000 0.5611 1 Ru Ru2 4 0.0006 0.0000 0.7306 1 ]
ALEX_PBE
agm003805677
TcAgTe2
data_[Tc2Ag2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1307] _cell_length_b [4.1307] _cell_length_c [10.2993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcAgTe2] _chemical_formula_sum '[Tc2 Ag2 Te4]' _cell_volume [175.7315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.7500 1 Te Te2 2 0.0000 0.0000 0.0000 1 Te Te3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001842175
LuPaRe
data_[Lu2Pa2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4289] _cell_length_b [3.4289] _cell_length_c [11.4763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LuPaRe] _chemical_formula_sum '[Lu2 Pa2 Re2]' _cell_volume [134.9287] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 2 0.0000 0.0000 0.9854 1 Pa Pa1 2 0.0000 0.0000 0.6935 1 Re Re2 2 0.0000 0.0000 0.3211 1 ]
ALEX_PBE
agm004537377
Ce2ScAs3Rh4
data_[Ce2Sc1As3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0637] _cell_length_b [4.0637] _cell_length_c [11.2723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2ScAs3Rh4] _chemical_formula_sum '[Ce2 Sc1 As3 Rh4]' _cell_volume [186.1447] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.2328 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.8690 1 As As3 1 0.5000 0.5000 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.6516 1 Rh Rh5 1 0.0000 0.0000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003012525
Ba(SbPt)2
data_[Ba2Sb4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5334] _cell_length_b [8.5334] _cell_length_c [3.2623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba(SbPt)2] _chemical_formula_sum '[Ba2 Sb4 Pt4]' _cell_volume [237.5557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 4 0.1371 0.3629 0.0000 1 Pt Pt2 4 0.1439 0.6439 0.5000 1 ]
ALEX_PBE
agm005985918
PrHo3Ni8
data_[Pr1Ho3Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.1045] _cell_length_b [5.1045] _cell_length_c [8.3136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PrHo3Ni8] _chemical_formula_sum '[Pr1 Ho3 Ni8]' _cell_volume [187.5976] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.5648 1 Ho Ho1 1 0.0000 0.0000 0.9412 1 Ho Ho2 1 0.6667 0.3333 0.0617 1 Ho Ho3 1 0.6667 0.3333 0.4331 1 Ni Ni4 3 0.0011 0.5005 0.7546 1 Ni Ni5 3 0.1687 0.3374 0.2461 1 Ni Ni6 1 0.3333 0.6667 0.4985 1 Ni Ni7 1 0.3333 0.6667 0.9986 1 ]
ALEX_PBE
agm005900899
Sr3CaHg3
data_[Sr9Ca3Hg9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.5468] _cell_length_b [10.5468] _cell_length_c [7.7351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sr3CaHg3] _chemical_formula_sum '[Sr9 Ca3 Hg9]' _cell_volume [745.1471] _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 [ Sr Sr0 9 0.0600 0.5300 0.0878 1 Ca Ca1 3 0.0000 0.0000 0.9903 1 Hg Hg2 9 0.1673 0.3347 0.8486 1 ]
ALEX_PBE
agm005957697
Dy4Ir3Rh
data_[Dy4Ir3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 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 [4.7498] _cell_length_b [4.7498] _cell_length_c [7.1237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy4Ir3Rh] _chemical_formula_sum '[Dy4 Ir3 Rh1]' _cell_volume [160.7143] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.5000 0.2500 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 Ir Ir3 1 0.5000 0.5000 0.0000 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004630790
Ce2Y3NpN6
data_[Ce4Y6Np2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0652] _cell_length_b [10.5042] _cell_length_c [6.0799] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4349] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Y3NpN6] _chemical_formula_sum '[Ce4 Y6 Np2 N12]' _cell_volume [365.2762] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3335 0.0000 1 Y Y1 4 0.0000 0.1673 0.5000 1 Y Y2 2 0.0000 0.5000 0.5000 1 Np Np3 2 0.0000 0.0000 0.0000 1 N N4 8 0.2433 0.1610 0.2471 1 N N5 4 0.2396 0.0000 0.7547 1 ]
OQMD
1257227
RbYbZnS3
data_[Rb4Yb4Zn4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Yb 1.1000 1.7500 1.0840 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9204] _cell_length_b [15.1098] _cell_length_c [10.6082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbYbZnS3] _chemical_formula_sum '[Rb4 Yb4 Zn4 S12]' _cell_volume [628.3900] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2607 0.2500 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.4643 0.7500 1 S S3 8 0.0000 0.3789 0.5687 1 S S4 4 0.0000 0.0571 0.7500 1 ]
OQMD
554826
PrLuCd2
data_[Pr4Lu4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Lu 1.2700 1.7500 1.0010 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4107] _cell_length_b [7.4107] _cell_length_c [7.4107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrLuCd2] _chemical_formula_sum '[Pr4 Lu4 Cd8]' _cell_volume [406.9814] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Cd Cd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001566060
CuSi2RuF
data_[Cu1Si2Ru1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1983] _cell_length_b [4.1983] _cell_length_c [3.8678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuSi2RuF] _chemical_formula_sum '[Cu1 Si2 Ru1 F1]' _cell_volume [68.1705] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004976071
CaGa(AsO3)2
data_[Ca4Ga4As8O24] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6893] _cell_length_b [9.6637] _cell_length_c [6.3548] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5678] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaGa(AsO3)2] _chemical_formula_sum '[Ca4 Ga4 As8 O24]' _cell_volume [516.4662] _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 0.0963 0.2500 1 Ga Ga1 4 0.0000 0.2801 0.7500 1 As As2 8 0.1621 0.4064 0.2603 1 O O3 8 0.1116 0.2750 0.0563 1 O O4 8 0.1242 0.1146 0.6554 1 O O5 8 0.1593 0.4213 0.6618 1 ]
ALEX_PBE
agm003128790
NbTlO3
data_[Nb8Tl8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.1564] _cell_length_b [11.2920] _cell_length_c [5.3285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3450] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NbTlO3] _chemical_formula_sum '[Nb8 Tl8 O24]' _cell_volume [731.4246] _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 [ Nb Nb0 4 0.0000 0.0799 0.7500 1 Nb Nb1 4 0.0000 0.2400 0.2500 1 Tl Tl2 8 0.2002 0.3918 0.7162 1 O O3 8 0.0850 0.0657 0.0754 1 O O4 8 0.0880 0.1944 0.5699 1 O O5 8 0.1047 0.3387 0.1236 1 ]
ALEX_PBE
agm002791677
BaYAs2
data_[Ba4Y4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6419] _cell_length_b [6.6419] _cell_length_c [14.8524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaYAs2] _chemical_formula_sum '[Ba4 Y4 As8]' _cell_volume [655.2033] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 As As2 8 0.1854 0.2500 0.6250 1 ]
ALEX_SCAN
agm002861763
MnCoN2
data_[Mn4Co4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1939] _cell_length_b [4.1939] _cell_length_c [8.4333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnCoN2] _chemical_formula_sum '[Mn4 Co4 N8]' _cell_volume [148.3318] _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 0.5000 1 Co Co1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2400 0.2500 0.6250 1 ]
ALEX_SCAN
agm004381732
BeCrIr2
data_[Be2Cr2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2635] _cell_length_b [7.9705] _cell_length_c [2.6404] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7759] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeCrIr2] _chemical_formula_sum '[Be2 Cr2 Ir4]' _cell_volume [99.7496] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm004824839
Sr2AcTbSe4
data_[Sr2Ac1Tb1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5136] _cell_length_b [4.3314] _cell_length_c [7.6189] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0789] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2AcTbSe4] _chemical_formula_sum '[Sr2 Ac1 Tb1 Se4]' _cell_volume [234.3352] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.5000 1 Sr Sr1 1 0.5000 0.0000 0.5000 1 Tb Tb2 1 0.0000 0.0000 0.0000 1 Ac Ac3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2335 0.5000 0.2376 1 Se Se5 2 0.2375 0.0000 0.7533 1 ]
ALEX_PBE
agm001779064
ZrSb2AsI
data_[Zr1Sb2As1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3371] _cell_length_b [5.3371] _cell_length_c [5.3327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrSb2AsI] _chemical_formula_sum '[Zr1 Sb2 As1 I1]' _cell_volume [151.9003] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Sb Sb1 2 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1134856
LuB2Ru
data_[Lu4B8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8994] _cell_length_b [5.8994] _cell_length_c [5.8994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuB2Ru] _chemical_formula_sum '[Lu4 B8 Ru4]' _cell_volume [205.3211] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.0000 1 B B2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1040153
Bi3I
data_[Bi12I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3287] _cell_length_b [4.3618] _cell_length_c [12.8649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Bi3I] _chemical_formula_sum '[Bi12 I4]' _cell_volume [579.5886] _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 [ Bi Bi0 4 0.0244 0.7500 0.8978 1 Bi Bi1 4 0.0814 0.7500 0.2648 1 Bi Bi2 4 0.2371 0.7500 0.6544 1 I I3 4 0.1523 0.2500 0.4699 1 ]
OQMD
525845
DyFe2Au
data_[Dy4Fe8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3995] _cell_length_b [6.3995] _cell_length_c [6.3995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyFe2Au] _chemical_formula_sum '[Dy4 Fe8 Au4]' _cell_volume [262.0789] _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 [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005876756
La9Pm2Sc
data_[La9Pm2Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1880] _cell_length_b [5.1880] _cell_length_c [15.6022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La9Pm2Sc] _chemical_formula_sum '[La9 Pm2 Sc1]' _cell_volume [419.9444] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.1618 1 La La1 2 0.0000 0.5000 0.5000 1 La La2 2 0.5000 0.5000 0.3312 1 La La3 1 0.5000 0.5000 0.0000 1 Pm Pm4 2 0.0000 0.0000 0.3302 1 Sc Sc5 1 0.0000 0.0000 0.0000 1 ]
OQMD
1602052
Tm2Si4IrPt
data_[Tm4Si8Ir2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1942] _cell_length_b [4.0347] _cell_length_c [16.8156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tm2Si4IrPt] _chemical_formula_sum '[Tm4 Si8 Ir2 Pt2]' _cell_volume [284.5598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3964 1 Tm Tm1 2 0.5000 0.0000 0.6022 1 Si Si2 2 0.0000 0.0000 0.0354 1 Si Si3 2 0.0000 0.0000 0.7510 1 Si Si4 2 0.5000 0.0000 0.2453 1 Si Si5 2 0.5000 0.0000 0.9674 1 Ir Ir6 2 0.0000 0.0000 0.1750 1 Pt Pt7 2 0.5000 0.0000 0.8272 1 ]
ALEX_PBE
agm001763986
SrP2SBr
data_[Sr1P2S1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9336] _cell_length_b [4.9336] _cell_length_c [5.1383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrP2SBr] _chemical_formula_sum '[Sr1 P2 S1 Br1]' _cell_volume [125.0701] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 S S2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005826692
AcTbNi4
data_[Ac2Tb2Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1973] _cell_length_b [5.1973] _cell_length_c [8.6860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AcTbNi4] _chemical_formula_sum '[Ac2 Tb2 Ni8]' _cell_volume [203.1906] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.9501 1 Ac Ac1 2 0.3333 0.6667 0.5809 1 Ni Ni2 6 0.1635 0.3269 0.2346 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.0000 0.0000 0.5000 1 ]
OQMD
1057206
LiPdNO
data_[Li4Pd4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aem2] _cell_length_a [7.2481] _cell_length_b [4.4503] _cell_length_c [5.0510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [39] _chemical_formula_structural [LiPdNO] _chemical_formula_sum '[Li4 Pd4 N4 O4]' _cell_volume [162.9272] _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 0.5000 0.0000 0.3213 1 Pd Pd1 4 0.1824 0.2500 0.9059 1 N N2 4 0.3358 0.2500 0.5767 1 O O3 4 0.0000 0.0000 0.1959 1 ]
ALEX_PBE
agm003006975
Ni2P2Os
data_[Ni4P4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2385] _cell_length_b [6.2385] _cell_length_c [3.1272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ni2P2Os] _chemical_formula_sum '[Ni4 P4 Os2]' _cell_volume [121.7077] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1391 0.6391 0.5000 1 P P1 4 0.1506 0.3494 0.0000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003110280
NaAlS2
data_[Na1Al1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5989] _cell_length_b [3.5989] _cell_length_c [7.0991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NaAlS2] _chemical_formula_sum '[Na1 Al1 S2]' _cell_volume [79.6286] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.4447 1 Al Al1 1 0.0000 0.0000 0.9961 1 S S2 1 0.3333 0.6667 0.8220 1 S S3 1 0.6667 0.3333 0.1921 1 ]
ALEX_PBE
agm003373749
Pm5Ga2Sn5
data_[Pm10Ga4Sn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.1237] _cell_length_b [4.4713] _cell_length_c [11.8454] _cell_angle_alpha [90.0000] _cell_angle_beta [129.6085] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5Ga2Sn5] _chemical_formula_sum '[Pm10 Ga4 Sn10]' _cell_volume [657.9237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1126 0.5000 0.4251 1 Pm Pm1 4 0.2041 0.5000 0.8353 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Ga Ga3 4 0.1371 0.0000 0.2499 1 Sn Sn4 4 0.0641 0.0000 0.8443 1 Sn Sn5 4 0.2453 0.0000 0.6846 1 Sn Sn6 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005675407
Ti2I3Cl4
data_[Ti8I12Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.5424] _cell_length_b [10.7772] _cell_length_c [7.1177] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0297] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ti2I3Cl4] _chemical_formula_sum '[Ti8 I12 Cl16]' _cell_volume [1139.9696] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.1701 0.3459 0.3197 1 I I1 8 0.0986 0.1741 0.0693 1 I I2 4 0.0000 0.4595 0.2500 1 Cl Cl3 8 0.1711 0.2119 0.5951 1 Cl Cl4 8 0.2080 0.4824 0.0853 1 ]
ALEX_PBE
agm004489570
Tb2Sm4Tl3O2
data_[Tb4Sm8Tl6O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7886] _cell_length_b [4.7886] _cell_length_c [25.1643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Sm4Tl3O2] _chemical_formula_sum '[Tb4 Sm8 Tl6 O4]' _cell_volume [577.0444] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3028 1 Sm Sm1 8 0.0000 0.5000 0.0861 1 Tl Tl2 4 0.0000 0.0000 0.1775 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.0000 0.3951 1 ]
ALEX_PBE
agm001698895
CaPdOF2
data_[Ca1Pd1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2228] _cell_length_b [4.2228] _cell_length_c [4.1518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaPdOF2] _chemical_formula_sum '[Ca1 Pd1 O1 F2]' _cell_volume [74.0359] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001329811
LaCeCdRh
data_[La4Ce4Cd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4072] _cell_length_b [7.4072] _cell_length_c [7.4072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCeCdRh] _chemical_formula_sum '[La4 Ce4 Cd4 Rh4]' _cell_volume [406.4090] _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 Ce Ce1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001847820
ErCoCu
data_[Er2Co2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2958] _cell_length_b [3.2958] _cell_length_c [9.0881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ErCoCu] _chemical_formula_sum '[Er2 Co2 Cu2]' _cell_volume [98.7184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.9546 1 Co Co1 2 0.0000 0.0000 0.6370 1 Cu Cu2 2 0.0000 0.0000 0.2584 1 ]
OQMD
832112
LaDyNp
data_[La4Dy4Np4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2558] _cell_length_b [7.2558] _cell_length_c [7.2558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaDyNp] _chemical_formula_sum '[La4 Dy4 Np4]' _cell_volume [381.9919] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Np Np2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004896348
LiB2PbF8
data_[Li1B2Pb1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1144] _cell_length_b [5.1144] _cell_length_c [7.9686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiB2PbF8] _chemical_formula_sum '[Li1 B2 Pb1 F8]' _cell_volume [180.5133] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.7863 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 F F3 6 0.1821 0.3642 0.8424 1 F F4 2 0.3333 0.6667 0.6063 1 ]
ALEX_PBE
agm004602911
Th6SnTe3Ir2
data_[Th12Sn2Te6Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4391] _cell_length_b [4.2794] _cell_length_c [9.1921] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6194] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6SnTe3Ir2] _chemical_formula_sum '[Th12 Sn2 Te6 Ir4]' _cell_volume [736.4277] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0181 0.0000 0.2564 1 Th Th1 4 0.1696 0.5000 0.1242 1 Th Th2 4 0.1780 0.5000 0.5573 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.1576 0.0000 0.8350 1 Te Te5 2 0.0000 0.5000 0.5000 1 Ir Ir6 4 0.1703 0.0000 0.3378 1 ]
ALEX_PBE
agm002377739
TaZn3Ni2
data_[Ta1Zn3Ni2] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.7534] _cell_length_b [4.7534] _cell_length_c [4.1052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TaZn3Ni2] _chemical_formula_sum '[Ta1 Zn3 Ni2]' _cell_volume [80.3300] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 ]
OQMD
1481331
CaC
data_[Ca4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1860] _cell_length_b [3.7435] _cell_length_c [7.3812] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaC] _chemical_formula_sum '[Ca4 C4]' _cell_volume [178.1623] _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 0.2343 0.5000 0.2344 1 C C1 4 0.0470 0.0000 0.9425 1 ]
ALEX_PBE
agm005661030
Ce2DyBi3
data_[Ce32Dy16Bi48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [9.1151] _cell_length_b [12.8982] _cell_length_c [27.3700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ce2DyBi3] _chemical_formula_sum '[Ce32 Dy16 Bi48]' _cell_volume [3217.8354] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.0000 0.2508 1 Ce Ce1 16 0.0000 0.0000 0.4174 1 Dy Dy2 16 0.0000 0.0000 0.0835 1 Bi Bi3 32 0.0029 0.2522 0.4158 1 Bi Bi4 16 0.0059 0.2500 0.2500 1 ]
ALEX_PBE
agm004783810
AcPm2ReN4
data_[Ac4Pm8Re4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5940] _cell_length_b [12.2550] _cell_length_c [12.2202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcPm2ReN4] _chemical_formula_sum '[Ac4 Pm8 Re4 N16]' _cell_volume [538.2377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.4177 0.2500 1 Pm Pm1 8 0.0000 0.1311 0.0418 1 Re Re2 4 0.0000 0.3264 0.7500 1 N N3 8 0.0000 0.2373 0.6220 1 N N4 4 0.0000 0.0882 0.2500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003983908
Ba2NiRh
data_[Ba2Ni1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5171] _cell_length_b [3.5171] _cell_length_c [8.9331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba2NiRh] _chemical_formula_sum '[Ba2 Ni1 Rh1]' _cell_volume [110.5023] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.9029 1 Ba Ba1 1 0.5000 0.5000 0.3471 1 Ni Ni2 1 0.0000 0.0000 0.5904 1 Rh Rh3 1 0.5000 0.5000 0.6595 1 ]
ALEX_PBE
agm005800645
Ca4InGe
data_[Ca16In4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2812] _cell_length_b [14.0441] _cell_length_c [6.1831] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5349] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ca4InGe] _chemical_formula_sum '[Ca16 In4 Ge4]' _cell_volume [754.7343] _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 8 0.1158 0.1728 0.0609 1 Ca Ca1 8 0.2068 0.4272 0.3486 1 In In2 4 0.0000 0.3674 0.7500 1 Ge Ge3 4 0.0000 0.0024 0.2500 1 ]
ALEX_PBE
agm005008214
LaCo2SiC
data_[La4Co8Si4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9503] _cell_length_b [10.6854] _cell_length_c [6.8107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaCo2SiC] _chemical_formula_sum '[La4 Co8 Si4 C4]' _cell_volume [287.4821] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.4421 0.7500 1 Co Co1 8 0.0000 0.1624 0.5575 1 Si Si2 4 0.0000 0.2760 0.2500 1 C C3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003990098
ScOs2Se
data_[Sc1Os2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0142] _cell_length_b [3.8329] _cell_length_c [6.0071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScOs2Se] _chemical_formula_sum '[Sc1 Os2 Se1]' _cell_volume [69.4012] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5088 1 Os Os1 1 0.0000 0.0000 0.0691 1 Os Os2 1 0.5000 0.5000 0.2221 1 Se Se3 1 0.5000 0.5000 0.7001 1 ]
ALEX_PBE
agm001482943
SrTi2BSe
data_[Sr1Ti2B1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0722] _cell_length_b [5.0722] _cell_length_c [4.2782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTi2BSe] _chemical_formula_sum '[Sr1 Ti2 B1 Se1]' _cell_volume [110.0631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 B B2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]