Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm004634693
TbPm6Y3Ho2
data_[Tb2Pm12Y6Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2537] _cell_length_b [10.8289] _cell_length_c [11.8568] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbPm6Y3Ho2] _chemical_formula_sum '[Tb2 Pm12 Y6 Ho4]' _cell_volume [790.5318] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.2499 0.3332 0.7511 1 Pm Pm2 4 0.2498 0.5000 0.2489 1 Y Y3 4 0.0000 0.1668 0.5000 1 Y Y4 2 0.0000 0.5000 0.5000 1 Ho Ho5 4 0.0000 0.3334 0.0000 1 ]
ALEX_PBE
agm005675883
Ca2In5Pb12
data_[Ca4In10Pb24] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2390] _cell_length_b [11.6911] _cell_length_c [6.2199] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7967] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2In5Pb12] _chemical_formula_sum '[Ca4 In10 Pb24]' _cell_volume [1179.4951] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1728 0.5000 1 In In1 4 0.1432 0.5000 0.3437 1 In In2 4 0.2056 0.0000 0.0042 1 In In3 2 0.0000 0.0000 0.0000 1 Pb Pb4 8 0.1036 0.2504 0.0977 1 Pb Pb5 8 0.1944 0.2717 0.7015 1 Pb Pb6 4 0.0710 0.5000 0.7703 1 Pb Pb7 4 0.1585 0.0000 0.4647 1 ]
MP
mp-1112068
K2GdAuCl6
data_[K8Gd4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7875] _cell_length_b [10.7875] _cell_length_c [10.7875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2GdAuCl6] _chemical_formula_sum '[K8 Gd4 Au4 Cl24]' _cell_volume [1255.3570] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2465 1 ]
ALEX_PBE
agm004928886
Cs2CaCdCl6
data_[Cs2Ca1Cd1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.5737] _cell_length_b [7.5737] _cell_length_c [6.7685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs2CaCdCl6] _chemical_formula_sum '[Cs2 Ca1 Cd1 Cl6]' _cell_volume [336.2297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.2088 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Cl Cl3 6 0.1610 0.3221 0.7582 1 ]
ALEX_PBE
agm005937800
Tb3Dy12Ho
data_[Tb3Dy12Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0034] _cell_length_b [5.0034] _cell_length_c [19.9940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3Dy12Ho] _chemical_formula_sum '[Tb3 Dy12 Ho1]' _cell_volume [500.5215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.2497 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Dy Dy2 4 0.0000 0.5000 0.1245 1 Dy Dy3 4 0.0000 0.5000 0.3747 1 Dy Dy4 2 0.5000 0.5000 0.2495 1 Dy Dy5 1 0.5000 0.5000 0.0000 1 Dy Dy6 1 0.5000 0.5000 0.5000 1 Ho Ho7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001369806
TmZrZnMo
data_[Tm4Zr4Zn4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8120] _cell_length_b [6.8120] _cell_length_c [6.8120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmZrZnMo] _chemical_formula_sum '[Tm4 Zr4 Zn4 Mo4]' _cell_volume [316.0929] _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 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Mo Mo3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005570736
Li2B2Cl7
data_[Li8B8Cl28] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1581] _cell_length_b [10.1358] _cell_length_c [11.7963] _cell_angle_alpha [90.0000] _cell_angle_beta [113.4051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2B2Cl7] _chemical_formula_sum '[Li8 B8 Cl28]' _cell_volume [1114.6119] _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 0.1728 0.0919 0.3779 1 B B1 8 0.2085 0.1767 0.6855 1 Cl Cl2 8 0.0994 0.6879 0.1006 1 Cl Cl3 8 0.2129 0.1456 0.8371 1 Cl Cl4 8 0.2179 0.0338 0.5984 1 Cl Cl5 4 0.0000 0.2331 0.2500 1 ]
ALEX_PBE
agm003314531
Hf2Zr5Sc2
data_[Hf8Zr20Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [13.2512] _cell_length_b [10.8305] _cell_length_c [5.9603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Hf2Zr5Sc2] _chemical_formula_sum '[Hf8 Zr20 Sc8]' _cell_volume [855.4062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5426 1 Hf Hf1 4 0.2500 0.0189 0.5465 1 Zr Zr2 8 0.0550 0.2464 0.2272 1 Zr Zr3 8 0.1423 0.7142 0.9003 1 Zr Zr4 4 0.2500 0.2130 0.9173 1 Sc Sc5 8 0.1232 0.5150 0.5373 1 ]
ALEX_PBE
agm001842812
TbGdCo
data_[Tb2Gd2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3847] _cell_length_b [3.3847] _cell_length_c [12.7096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbGdCo] _chemical_formula_sum '[Tb2 Gd2 Co2]' _cell_volume [145.6078] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.2933 1 Gd Gd1 2 0.0000 0.0000 0.0385 1 Co Co2 2 0.0000 0.0000 0.6682 1 ]
ALEX_PBE
agm006015743
Li2DyHg4
data_[Li6Dy3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7278] _cell_length_b [4.7278] _cell_length_c [24.4279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2DyHg4] _chemical_formula_sum '[Li6 Dy3 Hg12]' _cell_volume [472.8594] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2445 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.0000 0.1299 1 Hg Hg3 6 0.0000 0.0000 0.3960 1 ]
ALEX_PBE
agm001430446
Ca2TiPbC
data_[Ca2Ti1Pb1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8431] _cell_length_b [4.8431] _cell_length_c [5.1533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2TiPbC] _chemical_formula_sum '[Ca2 Ti1 Pb1 C1]' _cell_volume [120.8718] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002949722
Ta2VPt2
data_[Ta4V2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6742] _cell_length_b [3.6742] _cell_length_c [13.5105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2VPt2] _chemical_formula_sum '[Ta4 V2 Pt4]' _cell_volume [182.3882] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.3993 1 V V1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
MP
mp-1112198
K2HgRhF6
data_[K8Hg4Rh4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9473] _cell_length_b [8.9473] _cell_length_c [8.9473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2HgRhF6] _chemical_formula_sum '[K8 Hg4 Rh4 F24]' _cell_volume [716.2625] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2288 1 ]
ALEX_PBE
agm004712315
Rb4Pu3TiTe8
data_[Rb12Pu9Ti3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9910] _cell_length_b [8.9910] _cell_length_c [25.5518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4Pu3TiTe8] _chemical_formula_sum '[Rb12 Pu9 Ti3 Te24]' _cell_volume [1788.8175] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 Pu Pu2 9 0.0000 0.5000 0.0000 1 Ti Ti3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0217 0.5108 0.7306 1 Te Te5 6 0.0000 0.0000 0.2656 1 ]
ALEX_PBE
agm005756568
Pa2TaSe6
data_[Pa4Ta2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8695] _cell_length_b [3.9602] _cell_length_c [8.2628] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8387] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa2TaSe6] _chemical_formula_sum '[Pa4 Ta2 Se12]' _cell_volume [556.6242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1573 0.0000 0.3127 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Se Se2 4 0.0055 0.0000 0.7834 1 Se Se3 4 0.1555 0.5000 0.0710 1 Se Se4 4 0.1734 0.5000 0.5697 1 ]
OQMD
925690
DyAgRu
data_[Dy4Ag4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 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 [6.4619] _cell_length_b [6.4619] _cell_length_c [6.4619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyAgRu] _chemical_formula_sum '[Dy4 Ag4 Ru4]' _cell_volume [269.8294] _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 Ag Ag1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002929701
Li2ZrPd2
data_[Li4Zr2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4596] _cell_length_b [3.4596] _cell_length_c [13.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2ZrPd2] _chemical_formula_sum '[Li4 Zr2 Pd4]' _cell_volume [161.1422] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.3997 1 ]
ALEX_PBE
agm001690490
ZrZnPCl2
data_[Zr1Zn1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4862] _cell_length_b [4.4862] _cell_length_c [5.3687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrZnPCl2] _chemical_formula_sum '[Zr1 Zn1 P1 Cl2]' _cell_volume [108.0515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_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 Zn Zn1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-752437
SmInO3
data_[Sm4In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9526] _cell_length_b [8.2389] _cell_length_c [5.6230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmInO3] _chemical_formula_sum '[Sm4 In4 O12]' _cell_volume [275.7660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0645 0.2500 0.9796 1 In In1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1905 0.5684 0.1874 1 O O3 4 0.0622 0.7500 0.6347 1 ]
QE_TB
JQE-292730
FeCN
data_[Fe1C1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.8263] _cell_length_b [2.8263] _cell_length_c [2.3278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [FeCN] _chemical_formula_sum '[Fe1 C1 N1]' _cell_volume [16.1025] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 C C1 1 0.3333 0.6667 0.5000 1 N N2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm002707625
Fe2AuN
data_[Fe8Au4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9391] _cell_length_b [5.9391] _cell_length_c [5.9391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Fe2AuN] _chemical_formula_sum '[Fe8 Au4 N4]' _cell_volume [209.4867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.2500 0.2500 0.2500 1 Au Au1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1561964
PrSm(AgSn)2
data_[Pr1Sm1Ag2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7984] _cell_length_b [4.7984] _cell_length_c [7.5620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PrSm(AgSn)2] _chemical_formula_sum '[Pr1 Sm1 Ag2 Sn2]' _cell_volume [150.7878] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.7575 1 Sm Sm1 1 0.0000 0.0000 0.2583 1 Ag Ag2 1 0.3333 0.6667 0.9606 1 Ag Ag3 1 0.6667 0.3333 0.4505 1 Sn Sn4 1 0.3333 0.6667 0.5327 1 Sn Sn5 1 0.6667 0.3333 0.0404 1 ]
OQMD
1434241
Ca2HfReC6
data_[Ca8Hf4Re4C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3932] _cell_length_b [8.3932] _cell_length_c [8.3932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2HfReC6] _chemical_formula_sum '[Ca8 Hf4 Re4 C24]' _cell_volume [591.2756] _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 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 C C3 24 0.0000 0.0000 0.2403 1 ]
ALEX_PBE
agm001590065
BaHf2ZrIr
data_[Ba1Hf2Zr1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1965] _cell_length_b [5.1965] _cell_length_c [5.0119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHf2ZrIr] _chemical_formula_sum '[Ba1 Hf2 Zr1 Ir1]' _cell_volume [135.3428] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Zr Zr2 1 0.5000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]
MP
mp-1084757
LaNiSn2
data_[La4Ni4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5477] _cell_length_b [18.2439] _cell_length_c [4.5996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaNiSn2] _chemical_formula_sum '[La4 Ni4 Sn8]' _cell_volume [381.6229] _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 0.1098 0.7500 1 Ni Ni1 4 0.0000 0.3168 0.7500 1 Sn Sn2 4 0.0000 0.2510 0.2500 1 Sn Sn3 4 0.0000 0.4531 0.7500 1 ]
ALEX_SCAN
agm004282029
Cd2CoAs
data_[Cd4Co2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9166] _cell_length_b [3.9166] _cell_length_c [8.7042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd2CoAs] _chemical_formula_sum '[Cd4 Co2 As2]' _cell_volume [133.5186] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.5000 0.2500 1 Co Co1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005592026
CeNbNi10
data_[Ce1Nb1Ni10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9799] _cell_length_b [4.7615] _cell_length_c [8.2724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CeNbNi10] _chemical_formula_sum '[Ce1 Nb1 Ni10]' _cell_volume [156.7664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.0000 0.5000 0.5000 1 Ni Ni2 4 0.5000 0.2566 0.2608 1 Ni Ni3 2 0.0000 0.0000 0.3413 1 Ni Ni4 2 0.0000 0.5000 0.1780 1 Ni Ni5 1 0.5000 0.0000 0.5000 1 Ni Ni6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005920270
Be3SiNi4
data_[Be9Si3Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7791] _cell_length_b [3.7791] _cell_length_c [18.4950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Be3SiNi4] _chemical_formula_sum '[Be9 Si3 Ni12]' _cell_volume [228.7558] _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 [ Be Be0 6 0.0000 0.0000 0.2479 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Si Si2 3 0.0000 0.0000 0.0000 1 Ni Ni3 6 0.0000 0.0000 0.1262 1 Ni Ni4 6 0.0000 0.0000 0.3770 1 ]
OQMD
1593638
Eu2Au
data_[Eu16Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4544] _cell_length_b [8.4544] _cell_length_c [8.4544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Eu2Au] _chemical_formula_sum '[Eu16 Au8]' _cell_volume [604.2929] _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 [ Eu Eu0 16 0.1250 0.1250 0.1250 1 Au Au1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002236553
Hf(SBr)2
data_[Hf4S8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8123] _cell_length_b [12.0656] _cell_length_c [7.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf(SBr)2] _chemical_formula_sum '[Hf4 S8 Br8]' _cell_volume [603.0588] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.1403 0.0000 1 S S1 4 0.1319 0.0000 0.2712 1 S S2 4 0.1950 0.5000 0.8997 1 Br Br3 8 0.2280 0.2097 0.7825 1 ]
ALEX_PBE
agm004493334
PaTl2(IrO4)3
data_[Pa3Tl6Ir9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2644] _cell_length_b [7.2644] _cell_length_c [19.0718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaTl2(IrO4)3] _chemical_formula_sum '[Pa3 Tl6 Ir9 O36]' _cell_volume [871.6082] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.0000 0.3442 1 Ir Ir2 9 0.0000 0.5000 0.5000 1 O O3 18 0.0483 0.5242 0.6024 1 O O4 18 0.0778 0.5389 0.8451 1 ]
ALEX_PBE
agm004592644
NdSn2Sb2Pd7
data_[Nd2Sn4Sb4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7409] _cell_length_b [5.7685] _cell_length_c [15.5228] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9249] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdSn2Sb2Pd7] _chemical_formula_sum '[Nd2 Sn4 Sb4 Pd14]' _cell_volume [512.8516] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.1369 0.0000 0.4150 1 Sb Sb2 4 0.0487 0.5000 0.2516 1 Pd Pd3 8 0.2227 0.2504 0.8574 1 Pd Pd4 4 0.1233 0.5000 0.4218 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004142198
ZrMnPb2
data_[Zr2Mn2Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1735] _cell_length_b [4.1735] _cell_length_c [9.9351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZrMnPb2] _chemical_formula_sum '[Zr2 Mn2 Pb4]' _cell_volume [173.0532] _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 [ Zr Zr0 2 0.0000 0.5000 0.2500 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm004810769
Pr4GeTe2I
data_[Pr4Ge1Te2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7385] _cell_length_b [4.4526] _cell_length_c [7.9579] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7502] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr4GeTe2I] _chemical_formula_sum '[Pr4 Ge1 Te2 I1]' _cell_volume [259.6491] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2285 0.5000 0.2192 1 Pr Pr1 2 0.2471 0.0000 0.7808 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Te Te3 1 0.5000 0.0000 0.5000 1 Te Te4 1 0.5000 0.5000 0.0000 1 I I5 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002807227
GeW2C
data_[Ge4W8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9660] _cell_length_b [4.9660] _cell_length_c [11.2824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GeW2C] _chemical_formula_sum '[Ge4 W8 C4]' _cell_volume [278.2336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.0000 0.0000 0.0000 1 W W1 8 0.1477 0.2500 0.6250 1 C C2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004255594
KTl2Ni
data_[K2Tl4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6579] _cell_length_b [5.0487] _cell_length_c [12.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [KTl2Ni] _chemical_formula_sum '[K2 Tl4 Ni2]' _cell_volume [294.6698] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5797 1 Tl Tl1 2 0.0000 0.0000 0.8665 1 Tl Tl2 2 0.5000 0.0000 0.2689 1 Ni Ni3 2 0.5000 0.0000 0.7894 1 ]
ALEX_PBE
agm005146089
KNd2AlO5
data_[K4Nd8Al4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.8414] _cell_length_b [6.8414] _cell_length_c [11.0608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [KNd2AlO5] _chemical_formula_sum '[K4 Nd8 Al4 O20]' _cell_volume [517.7064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.2500 1 Nd Nd1 8 0.1821 0.6821 0.5000 1 Al Al2 4 0.0000 0.5000 0.2500 1 O O3 16 0.1333 0.3667 0.3616 1 O O4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001648374
Ca2FePbN
data_[Ca2Fe1Pb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2808] _cell_length_b [5.2808] _cell_length_c [3.6345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2FePbN] _chemical_formula_sum '[Ca2 Fe1 Pb1 N1]' _cell_volume [101.3548] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 N N3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002220699
K2MgGeTe4
data_[K4Mg2Ge2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.4803] _cell_length_b [8.4803] _cell_length_c [7.1024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [K2MgGeTe4] _chemical_formula_sum '[K4 Mg2 Ge2 Te8]' _cell_volume [510.7647] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Te Te3 8 0.1719 0.1719 0.7277 1 ]
ALEX_PBE
agm005816345
HoErTe6
data_[Ho2Er2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3333] _cell_length_b [4.3306] _cell_length_c [26.5546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HoErTe6] _chemical_formula_sum '[Ho2 Er2 Te12]' _cell_volume [498.3194] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.8272 1 Er Er1 2 0.5000 0.0000 0.1728 1 Te Te2 2 0.0000 0.0000 0.0790 1 Te Te3 2 0.0000 0.0000 0.4214 1 Te Te4 2 0.0000 0.0000 0.7074 1 Te Te5 2 0.5000 0.0000 0.2922 1 Te Te6 2 0.5000 0.0000 0.5788 1 Te Te7 2 0.5000 0.0000 0.9212 1 ]
ALEX_PBE
agm005989134
Ac6CuNi3
data_[Ac12Cu2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.1680] _cell_length_b [4.0888] _cell_length_c [14.7344] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0778] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ac6CuNi3] _chemical_formula_sum '[Ac12 Cu2 Ni6]' _cell_volume [631.9461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.1432 0.2500 0.4151 1 Ac Ac1 2 0.1607 0.7500 0.1731 1 Ac Ac2 2 0.1705 0.7500 0.9088 1 Ac Ac3 2 0.2365 0.7500 0.6785 1 Ac Ac4 2 0.4515 0.2500 0.1029 1 Ac Ac5 2 0.4897 0.7500 0.3829 1 Cu Cu6 2 0.0602 0.2500 0.7313 1 Ni Ni7 2 0.0668 0.2500 0.0190 1 Ni Ni8 2 0.3307 0.7500 0.5096 1 Ni Ni9 2 0.3396 0.2500 0.8488 1 ]
OQMD
1076157
CaBPO
data_[Ca2B2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5499] _cell_length_b [3.5499] _cell_length_c [8.9840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CaBPO] _chemical_formula_sum '[Ca2 B2 P2 O2]' _cell_volume [113.2151] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 B B1 2 0.0000 0.5000 0.0628 1 P P2 2 0.0000 0.5000 0.2740 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003262062
Sc3Zn
data_[Sc6Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.8083] _cell_length_b [6.0965] _cell_length_c [5.5372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Sc3Zn] _chemical_formula_sum '[Sc6 Zn2]' _cell_volume [162.3151] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _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 0.2562 0.3406 1 Sc Sc1 2 0.0000 0.5000 0.8718 1 Zn Zn2 2 0.0000 0.0000 0.8320 1 ]
ALEX_PBE
agm001077896
Tc2MoH4
data_[Tc4Mo2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4195] _cell_length_b [3.4195] _cell_length_c [10.1053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tc2MoH4] _chemical_formula_sum '[Tc4 Mo2 H8]' _cell_volume [118.1598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.3509 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.0000 0.1790 1 H H3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003154760
NaHgGe
data_[Na2Hg2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2838] _cell_length_b [3.2838] _cell_length_c [12.8623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NaHgGe] _chemical_formula_sum '[Na2 Hg2 Ge2]' _cell_volume [138.7020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0009 1 Hg Hg1 2 0.0000 0.0000 0.6711 1 Ge Ge2 2 0.0000 0.0000 0.3280 1 ]
ALEX_PBE
agm003496077
Ac(HgBr3)2
data_[Ac3Hg6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.7970] _cell_length_b [7.7970] _cell_length_c [22.2229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ac(HgBr3)2] _chemical_formula_sum '[Ac3 Hg6 Br18]' _cell_volume [1170.0036] _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 [ Ac Ac0 3 0.0000 0.0000 0.6676 1 Hg Hg1 3 0.0000 0.0000 0.2698 1 Hg Hg2 3 0.0000 0.0000 0.3978 1 Br Br3 9 0.0266 0.6698 0.4201 1 Br Br4 9 0.0331 0.3584 0.2463 1 ]
OQMD
1629420
Ti4SnPC2
data_[Ti4Sn1P1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.1800] _cell_length_b [3.1800] _cell_length_c [12.6165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ti4SnPC2] _chemical_formula_sum '[Ti4 Sn1 P1 C2]' _cell_volume [110.4929] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.3159 1 Ti Ti1 2 0.6667 0.3333 0.1355 1 Sn Sn2 1 0.6667 0.3333 0.5000 1 P P3 1 0.0000 0.0000 0.0000 1 C C4 2 0.3333 0.6667 0.2290 1 ]
ALEX_PBE
agm005920370
Sr5Al2Sn
data_[Sr20Al8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.5885] _cell_length_b [8.5885] _cell_length_c [16.2111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Sr5Al2Sn] _chemical_formula_sum '[Sr20 Al8 Sn4]' _cell_volume [1195.7765] _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 16 0.1784 0.3216 0.1426 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Al Al2 8 0.1066 0.3934 0.5000 1 Sn Sn3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm003761024
Zr5AlRh
data_[Zr20Al4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.5073] _cell_length_b [10.6551] _cell_length_c [7.7739] _cell_angle_alpha [90.0000] _cell_angle_beta [120.7577] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Zr5AlRh] _chemical_formula_sum '[Zr20 Al4 Rh4]' _cell_volume [605.5538] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0700 0.3381 0.5995 1 Zr Zr1 8 0.2117 0.4340 0.3561 1 Zr Zr2 4 0.0000 0.0782 0.7500 1 Al Al3 4 0.0000 0.1870 0.2500 1 Rh Rh4 4 0.2500 0.2500 0.0000 1 ]
ALEX_SCAN
agm003201603
Ca5Rh
data_[Ca10Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7527] _cell_length_b [3.6526] _cell_length_c [9.1249] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3072] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca5Rh] _chemical_formula_sum '[Ca10 Rh2]' _cell_volume [390.3610] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1188 0.5000 0.8821 1 Ca Ca1 4 0.1652 0.5000 0.2725 1 Ca Ca2 2 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 ]
OQMD
991048
RbBaPm
data_[Rb4Ba4Pm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0701] _cell_length_b [9.0701] _cell_length_c [9.0701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbBaPm] _chemical_formula_sum '[Rb4 Ba4 Pm4]' _cell_volume [746.1698] _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 Ba Ba1 4 0.2500 0.2500 0.7500 1 Pm Pm2 4 0.2500 0.2500 0.2500 1 ]
MP
mp-1220524
Nd2FeCo3Si4
data_[Nd2Fe1Co3Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9635] _cell_length_b [3.9635] _cell_length_c [9.9769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2FeCo3Si4] _chemical_formula_sum '[Nd2 Fe1 Co3 Si4]' _cell_volume [156.7303] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.2482 1 Fe Fe1 1 0.5000 0.5000 0.0000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Co Co3 1 0.0000 0.0000 0.5000 1 Co Co4 1 0.5000 0.5000 0.5000 1 Si Si5 2 0.0000 0.5000 0.6169 1 Si Si6 2 0.0000 0.5000 0.8865 1 ]
ALEX_PBE
agm005644511
Ca2SnSe3
data_[Ca4Sn2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2431] _cell_length_b [5.9915] _cell_length_c [12.8155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca2SnSe3] _chemical_formula_sum '[Ca4 Sn2 Se6]' _cell_volume [325.8017] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.3346 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.5000 0.3290 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005141490
Pm2Zn2Pd5Au
data_[Pm4Zn4Pd10Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6733] _cell_length_b [9.6733] _cell_length_c [3.8997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pm2Zn2Pd5Au] _chemical_formula_sum '[Pm4 Zn4 Pd10 Au2]' _cell_volume [364.9028] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1807 0.3193 0.0000 1 Zn Zn1 4 0.1167 0.6167 0.0000 1 Pd Pd2 8 0.0664 0.7931 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Au Au4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001953838
SmTm2Ga
data_[Sm3Tm6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4758] _cell_length_b [3.4758] _cell_length_c [34.7347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmTm2Ga] _chemical_formula_sum '[Sm3 Tm6 Ga3]' _cell_volume [363.4243] _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 [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Tm Tm1 6 0.0000 0.0000 0.0849 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001017713
CdPF
data_[Cd4P4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8718] _cell_length_b [3.7895] _cell_length_c [8.0436] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0481] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdPF] _chemical_formula_sum '[Cd4 P4 F4]' _cell_volume [239.7881] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2078 0.5000 0.7083 1 P P1 4 0.0042 0.0000 0.8744 1 F F2 4 0.1615 0.0000 0.5590 1 ]
ALEX_PBE
agm004669445
Cs3Li2PuBr8
data_[Cs3Li2Pu1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.9262] _cell_length_b [7.9262] _cell_length_c [10.2995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3Li2PuBr8] _chemical_formula_sum '[Cs3 Li2 Pu1 Br8]' _cell_volume [560.3695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.6478 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 Li Li2 2 0.3333 0.6667 0.2074 1 Pu Pu3 1 0.0000 0.0000 0.5000 1 Br Br4 6 0.1665 0.3330 0.3321 1 Br Br5 2 0.3333 0.6667 0.9778 1 ]
ALEX_PBE
agm003733189
HoAsSe3
data_[Ho6As6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.0352] _cell_length_b [7.0352] _cell_length_c [19.7912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [HoAsSe3] _chemical_formula_sum '[Ho6 As6 Se18]' _cell_volume [848.3118] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.0000 0.3563 1 As As1 6 0.0000 0.0000 0.1875 1 Se Se2 18 0.0177 0.3829 0.4116 1 ]
ALEX_PBE
agm001107838
NaEu3As
data_[Na1Eu3As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Eu 1.2000 1.8500 1.1985 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9389] _cell_length_b [5.9389] _cell_length_c [5.9389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaEu3As] _chemical_formula_sum '[Na1 Eu3 As1]' _cell_volume [209.4699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Eu Eu1 3 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002897835
Ti2TeW
data_[Ti8Te4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0681] _cell_length_b [4.0681] _cell_length_c [18.7175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2TeW] _chemical_formula_sum '[Ti8 Te4 W4]' _cell_volume [309.7622] _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 0.2493 0.2500 0.6250 1 Te Te1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001571075
LaTcGe2Pt
data_[La1Tc1Ge2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7372] _cell_length_b [4.7372] _cell_length_c [5.3767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTcGe2Pt] _chemical_formula_sum '[La1 Tc1 Ge2 Pt1]' _cell_volume [120.6609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1728638
Ce2MnAgO6
data_[Ce6Mn3Ag3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.7885] _cell_length_b [5.7885] _cell_length_c [13.1915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce2MnAgO6] _chemical_formula_sum '[Ce6 Mn3 Ag3 O18]' _cell_volume [382.7930] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.2452 1 Mn Mn1 3 0.0000 -0.0000 0.0000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0349 0.6071 0.7494 1 ]
ALEX_SCAN
agm001586395
Y2ScAsAu
data_[Y2Sc1As1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3243] _cell_length_b [5.3243] _cell_length_c [4.8350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2ScAsAu] _chemical_formula_sum '[Y2 Sc1 As1 Au1]' _cell_volume [137.0621] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001958118
Tm2ThAu
data_[Tm6Th3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6341] _cell_length_b [3.6341] _cell_length_c [29.6153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm2ThAu] _chemical_formula_sum '[Tm6 Th3 Au3]' _cell_volume [338.7260] _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 0.2632 1 Th Th1 3 -0.0000 -0.0000 0.5000 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002388868
Er2Sn2Ru2C
data_[Er4Sn4Ru4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1953] _cell_length_b [4.0659] _cell_length_c [7.1046] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Sn2Ru2C] _chemical_formula_sum '[Er4 Sn4 Ru4 C2]' _cell_volume [266.1690] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0406 0.5000 0.2600 1 Sn Sn1 4 0.1599 0.0000 0.6733 1 Ru Ru2 4 0.1869 0.0000 0.0714 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005019415
AcNbSi2Tc
data_[Ac2Nb2Si4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1928] _cell_length_b [4.1928] _cell_length_c [11.4652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcNbSi2Tc] _chemical_formula_sum '[Ac2 Nb2 Si4 Tc2]' _cell_volume [201.5556] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3812 1 Tc Tc3 2 0.0000 0.5000 0.7500 1 ]
MP
mp-625959
Ta2H4O7
data_[Ta16H32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [9.5013] _cell_length_b [11.4434] _cell_length_c [11.1491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Ta2H4O7] _chemical_formula_sum '[Ta16 H32 O56]' _cell_volume [1212.2024] _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 [ Ta Ta0 16 0.1003 0.1413 0.0128 1 H H1 16 0.1208 0.2535 0.6402 1 H H2 8 0.0000 0.0000 0.2948 1 H H3 8 0.0000 0.0000 0.5894 1 O O4 16 0.0054 0.2415 0.1161 1 O O5 16 0.0085 0.1541 0.8585 1 O O6 8 0.0000 0.0000 0.0473 1 O O7 8 0.0000 0.0000 0.3825 1 O O8 8 0.0000 0.0000 0.6767 1 ]
ALEX_PBE
agm006093925
Sm7Er4Pu
data_[Sm7Er4Pu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.2199] _cell_length_b [7.2044] _cell_length_c [8.8627] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4437] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sm7Er4Pu] _chemical_formula_sum '[Sm7 Er4 Pu1]' _cell_volume [386.2585] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.2465 0.5000 1 Sm Sm1 2 0.2757 0.5000 0.8383 1 Sm Sm2 2 0.2819 0.0000 0.8336 1 Sm Sm3 1 0.5000 0.5000 0.5000 1 Er Er4 4 0.2234 0.2471 0.1698 1 Pu Pu5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm003423521
Ce3MgOs2
data_[Ce12Mg4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.6117] _cell_length_b [13.2598] _cell_length_c [6.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Ce3MgOs2] _chemical_formula_sum '[Ce12 Mg4 Os8]' _cell_volume [611.9551] _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 [ Ce Ce0 8 0.0000 0.2233 0.2500 1 Ce Ce1 4 0.0000 0.5000 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Os Os3 8 0.2094 0.3595 0.5000 1 ]
QE_TB
JQE-807124
TcPb
data_[Tc2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.1265] _cell_length_b [2.8392] _cell_length_c [9.0430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TcPb] _chemical_formula_sum '[Tc2 Pb2]' _cell_volume [80.2700] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.2500 0.0000 0.5797 1 Pb Pb1 2 0.2500 0.5000 0.8456 1 ]
ALEX_PBE
agm002273498
DyFe2
data_[Dy3Fe6] 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 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.5777] _cell_length_b [6.5777] _cell_length_c [4.0597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [DyFe2] _chemical_formula_sum '[Dy3 Fe6]' _cell_volume [152.1161] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.5730 0.5000 1 Fe Fe1 3 0.0000 0.2229 0.0000 1 Fe Fe2 2 0.3333 0.6667 0.0000 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004354895
KSc3
data_[K4Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6377] _cell_length_b [7.6377] _cell_length_c [7.6377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KSc3] _chemical_formula_sum '[K4 Sc12]' _cell_volume [445.5331] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004648293
Ca3Tm(ThAs3)2
data_[Ca6Tm2Th4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3555] _cell_length_b [12.7449] _cell_length_c [7.3255] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Tm(ThAs3)2] _chemical_formula_sum '[Ca6 Tm2 Th4 As12]' _cell_volume [647.0246] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1676 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Tm Tm2 2 0.0000 0.0000 0.0000 1 Th Th3 4 0.0000 0.3336 0.0000 1 As As4 8 0.2438 0.1642 0.2395 1 As As5 4 0.2482 0.0000 0.7595 1 ]
ALEX_SCAN
agm001522393
Ca2TaBiOs
data_[Ca2Ta1Bi1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4421] _cell_length_b [5.4421] _cell_length_c [5.2481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2TaBiOs] _chemical_formula_sum '[Ca2 Ta1 Bi1 Os1]' _cell_volume [155.4322] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Os Os3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006080827
Pu4Ge8Pd
data_[Pu4Ge8Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0682] _cell_length_b [4.2362] _cell_length_c [15.8068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pu4Ge8Pd] _chemical_formula_sum '[Pu4 Ge8 Pd1]' _cell_volume [272.4037] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.0000 0.0898 1 Pu Pu1 1 0.0000 0.5000 0.6109 1 Pu Pu2 1 0.5000 0.0000 0.8988 1 Pu Pu3 1 0.5000 0.5000 0.4058 1 Ge Ge4 1 0.0000 0.0000 0.4699 1 Ge Ge5 1 0.0000 0.0000 0.7510 1 Ge Ge6 1 0.0000 0.5000 0.2257 1 Ge Ge7 1 0.0000 0.5000 0.9353 1 Ge Ge8 1 0.5000 0.0000 0.2242 1 Ge Ge9 1 0.5000 0.0000 0.5732 1 Ge Ge10 1 0.5000 0.5000 0.0456 1 Ge Ge11 1 0.5000 0.5000 0.7591 1 Pd Pd12 1 0.0000 0.0000 0.3138 1 ]
ALEX_PBE
agm003415394
Ce3ZnGa2
data_[Ce3Zn1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2009] _cell_length_b [3.2009] _cell_length_c [13.1024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce3ZnGa2] _chemical_formula_sum '[Ce3 Zn1 Ga2]' _cell_volume [134.2423] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.3321 1 Ce Ce1 1 0.5000 0.5000 0.0000 1 Zn Zn2 1 0.0000 0.0000 0.5000 1 Ga Ga3 2 0.0000 0.0000 0.1670 1 ]
ALEX_SCAN
agm002252650
Ba6AlSb2
data_[Ba6Al1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.0177] _cell_length_b [9.0177] _cell_length_c [5.2547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ba6AlSb2] _chemical_formula_sum '[Ba6 Al1 Sb2]' _cell_volume [370.0534] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4256 0.5000 1 Ba Ba1 3 0.0000 0.7466 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005153645
TbPm5Nd2Y
data_[Tb4Pm20Nd8Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7087] _cell_length_b [8.7087] _cell_length_c [16.3438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TbPm5Nd2Y] _chemical_formula_sum '[Tb4 Pm20 Nd8 Y4]' _cell_volume [1239.5274] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2500 1 Pm Pm1 16 0.2126 0.2874 0.6414 1 Pm Pm2 4 0.0000 0.0000 0.0000 1 Nd Nd3 8 0.1202 0.3798 0.0000 1 Y Y4 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm005756620
Sm2NiS
data_[Sm8Ni4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9240] _cell_length_b [22.7742] _cell_length_c [4.0287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm2NiS] _chemical_formula_sum '[Sm8 Ni4 S4]' _cell_volume [360.0328] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0663 0.7500 1 Sm Sm1 4 0.0000 0.3137 0.7500 1 Ni Ni2 4 0.0000 0.4673 0.7500 1 S S3 4 0.0000 0.1909 0.7500 1 ]
QE_TB
JQE-847067
Y2Si
data_[Y2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2523] _cell_length_b [5.7424] _cell_length_c [4.7542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Y2Si] _chemical_formula_sum '[Y2 Si1]' _cell_volume [116.0915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.2000 0.0000 1 Si Si1 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm003142788
RbScTi
data_[Rb2Sc2Ti2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5957] _cell_length_b [3.5957] _cell_length_c [15.6418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [RbScTi] _chemical_formula_sum '[Rb2 Sc2 Ti2]' _cell_volume [202.2290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.3590 1 Sc Sc1 2 0.0000 0.5000 0.8544 1 Ti Ti2 2 0.0000 0.5000 0.0364 1 ]
ALEX_PBE
agm005546116
HoIn5
data_[Ho2In10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4119] _cell_length_b [6.4587] _cell_length_c [7.6513] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4713] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HoIn5] _chemical_formula_sum '[Ho2 In10]' _cell_volume [310.5272] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 In In1 8 0.1718 0.2508 0.1787 1 In In2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001169955
AgSnPt4
data_[Ag4Sn4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5921] _cell_length_b [7.5921] _cell_length_c [7.5921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AgSnPt4] _chemical_formula_sum '[Ag4 Sn4 Pt16]' _cell_volume [437.6154] _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 [ Ag Ag0 4 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Pt Pt2 16 0.1249 0.1249 0.8751 1 ]
ALEX_PBE
agm003627400
AcTmTe2
data_[Ac2Tm2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [4.6115] _cell_length_b [10.1307] _cell_length_c [7.1447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [AcTmTe2] _chemical_formula_sum '[Ac2 Tm2 Te4]' _cell_volume [333.7793] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.9109 0.9450 1 Tm Tm1 2 0.0000 0.3378 0.7887 1 Te Te2 2 0.0000 0.1951 0.1474 1 Te Te3 2 0.0000 0.5814 0.0523 1 ]
ALEX_PBE
agm001284156
CePmGeBr
data_[Ce4Pm4Ge4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3750] _cell_length_b [7.3750] _cell_length_c [7.3750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmGeBr] _chemical_formula_sum '[Ce4 Pm4 Ge4 Br4]' _cell_volume [401.1361] _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 [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005815160
La2PrSm2
data_[La8Pr4Sm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7717] _cell_length_b [8.3568] _cell_length_c [9.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7656] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La2PrSm2] _chemical_formula_sum '[La8 Pr4 Sm8]' _cell_volume [711.4204] _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 8 0.1128 0.3303 0.6489 1 Pr Pr1 4 0.0000 0.2810 0.2500 1 Sm Sm2 8 0.1671 0.0599 0.9758 1 ]
ALEX_PBE
agm001193001
Dy5Sn
data_[Dy10Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8308] _cell_length_b [14.9421] _cell_length_c [4.8630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Dy5Sn] _chemical_formula_sum '[Dy10 Sn2]' _cell_volume [351.0296] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1668 0.5000 1 Dy Dy1 4 0.0000 0.3382 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002824958
ScCl2F
data_[Sc4Cl8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.2621] _cell_length_b [9.2621] _cell_length_c [4.0621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScCl2F] _chemical_formula_sum '[Sc4 Cl8 F4]' _cell_volume [348.4784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Cl Cl1 8 0.0910 0.2500 0.1250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005506473
Ru2W3
data_[Ru16W24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [9.4163] _cell_length_b [13.3519] _cell_length_c [4.9278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Ru2W3] _chemical_formula_sum '[Ru16 W24]' _cell_volume [619.5581] _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 [ Ru Ru0 16 0.0295 0.1986 0.8722 1 W W1 16 0.0568 0.1033 0.4124 1 W W2 8 0.0000 0.0000 0.9309 1 ]
ALEX_PBE
agm002013942
KSn2P
data_[K3Sn6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8071] _cell_length_b [3.8071] _cell_length_c [31.0982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KSn2P] _chemical_formula_sum '[K3 Sn6 P3]' _cell_volume [390.3540] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Sn Sn1 6 0.0000 0.0000 0.1128 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005117002
PrEr2Ni
data_[Pr3Er6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8261] _cell_length_b [3.8261] _cell_length_c [26.7778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrEr2Ni] _chemical_formula_sum '[Pr3 Er6 Ni3]' _cell_volume [339.4913] _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 [ Pr Pr0 3 0.0000 0.0000 0.4979 1 Er Er1 3 0.0000 0.0000 0.7238 1 Er Er2 3 0.0000 0.0000 0.9438 1 Ni Ni3 3 0.0000 0.0000 0.3345 1 ]
ALEX_PBE
agm001988995
TbHo2Pu
data_[Tb3Ho6Pu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4332] _cell_length_b [3.4332] _cell_length_c [36.5462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbHo2Pu] _chemical_formula_sum '[Tb3 Ho6 Pu3]' _cell_volume [373.0633] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 -0.0000 -0.0000 0.5000 1 Ho Ho1 6 0.0000 0.0000 0.0887 1 Pu Pu2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002201586
CsPdBr4
data_[Cs2Pd2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8822] _cell_length_b [6.8822] _cell_length_c [7.9918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [CsPdBr4] _chemical_formula_sum '[Cs2 Pd2 Br8]' _cell_volume [378.5227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.5000 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.3109 1 Br Br3 4 0.1717 0.3283 0.0000 1 ]
ALEX_SCAN
agm004266447
K2SbPb
data_[K4Sb2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.3349] _cell_length_b [5.3349] _cell_length_c [9.3121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [K2SbPb] _chemical_formula_sum '[K4 Sb2 Pb2]' _cell_volume [265.0344] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 K K1 2 0.0000 0.5000 0.7500 1 Sb Sb2 2 0.0000 0.5000 0.2500 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-24608
K2AlH2OF5
data_[K8Al4H8O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.4244] _cell_length_b [8.1060] _cell_length_c [7.6090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2AlH2OF5] _chemical_formula_sum '[K8 Al4 H8 O4 F20]' _cell_volume [581.2904] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2105 0.2867 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 H H2 8 0.0000 0.3920 0.6481 1 O O3 4 0.0000 0.4671 0.7500 1 F F4 8 0.0000 0.2241 0.5023 1 F F5 8 0.1910 0.0000 0.0000 1 F F6 4 0.0000 0.0056 0.2500 1 ]
ALEX_PBE
agm001031661
PHPb
data_[P4H4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4826] _cell_length_b [6.0773] _cell_length_c [4.9361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PHPb] _chemical_formula_sum '[P4 H4 Pb4]' _cell_volume [254.4634] _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 [ P P0 4 0.1468 0.2500 0.7899 1 H H1 4 0.0304 0.2500 0.5757 1 Pb Pb2 4 0.1301 0.7500 0.8741 1 ]
ALEX_PBE
agm003441117
Th2ZnCo4
data_[Th4Zn2Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6615] _cell_length_b [5.6615] _cell_length_c [8.0028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th2ZnCo4] _chemical_formula_sum '[Th4 Zn2 Co8]' _cell_volume [256.5063] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.5000 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Co Co2 8 0.2039 0.2039 0.5000 1 ]
ALEX_PBE
agm005926531
YSc3Pd4
data_[Y1Sc3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8080] _cell_length_b [4.8080] _cell_length_c [6.5945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YSc3Pd4] _chemical_formula_sum '[Y1 Sc3 Pd4]' _cell_volume [152.4482] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 Sc Sc3 1 0.5000 0.5000 0.0000 1 Pd Pd4 4 0.0000 0.5000 0.2379 1 ]
ALEX_SCAN
agm003168719
AlZn2Cu
data_[Al2Zn4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7613] _cell_length_b [3.7613] _cell_length_c [7.6773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [AlZn2Cu] _chemical_formula_sum '[Al2 Zn4 Cu2]' _cell_volume [108.6161] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003426621
PrHo3Au2
data_[Pr4Ho12Au8] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2740] _cell_length_b [5.1980] _cell_length_c [8.5501] _cell_angle_alpha [90.0000] _cell_angle_beta [114.4470] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrHo3Au2] _chemical_formula_sum '[Pr4 Ho12 Au8]' _cell_volume [658.4303] _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 0.1343 0.0000 0.2005 1 Ho Ho1 4 0.0638 0.0000 0.7328 1 Ho Ho2 4 0.1269 0.5000 0.5073 1 Ho Ho3 4 0.1945 0.5000 0.9952 1 Au Au4 4 0.0043 0.5000 0.8384 1 Au Au5 4 0.2158 0.0000 0.6284 1 ]