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
agm004192815
FeHgP2
data_[Fe1Hg1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.7158] _cell_length_b [3.2328] _cell_length_c [6.0834] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0200] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [FeHgP2] _chemical_formula_sum '[Fe1 Hg1 P2]' _cell_volume [69.8771] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3880 0.0000 0.5719 1 Hg Hg1 1 0.7560 0.5000 0.3012 1 P P2 1 0.3884 0.5000 0.8449 1 P P3 1 0.9676 0.0000 0.7820 1 ]
ALEX_PBE
agm004939616
Nd6In2CN
data_[Nd24In8C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1885] _cell_length_b [10.1885] _cell_length_c [10.1885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd6In2CN] _chemical_formula_sum '[Nd24 In8 C4 N4]' _cell_volume [1057.6262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 24 0.0000 0.0000 0.2507 1 In In1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 N N3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006083205
La6AgRh4
data_[La24Ag4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2181] _cell_length_b [13.8561] _cell_length_c [21.1900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La6AgRh4] _chemical_formula_sum '[La24 Ag4 Rh16]' _cell_volume [1238.4725] _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 0.0000 0.2676 0.0846 1 La La1 8 0.0000 0.4606 0.6555 1 La La2 4 0.0000 0.0000 0.0000 1 La La3 4 0.0000 0.1652 0.7500 1 Ag Ag4 4 0.0000 0.1559 0.2500 1 Rh Rh5 8 0.0000 0.0999 0.6299 1 Rh Rh6 8 0.0000 0.3630 0.5439 1 ]
ALEX_PBE
agm005902089
Al4GaIr
data_[Al16Ga4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.0158] _cell_length_b [6.0158] _cell_length_c [11.8561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Al4GaIr] _chemical_formula_sum '[Al16 Ga4 Ir4]' _cell_volume [429.0710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 16 0.2329 0.2500 0.1250 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002307853
SnTe3Pd2
data_[Sn2Te6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.9647] _cell_length_b [7.9647] _cell_length_c [5.1856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SnTe3Pd2] _chemical_formula_sum '[Sn2 Te6 Pd4]' _cell_volume [284.8852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.3333 0.6667 0.7950 1 Te Te1 6 0.1705 0.3410 0.2357 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004531466
La2Ni3Sb4Ir
data_[La2Ni3Sb4Ir1] 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 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5546] _cell_length_b [4.5546] _cell_length_c [10.1292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2Ni3Sb4Ir] _chemical_formula_sum '[La2 Ni3 Sb4 Ir1]' _cell_volume [210.1207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.2573 1 Ni Ni1 2 0.0000 0.5000 0.8817 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.6332 1 Sb Sb4 1 0.0000 0.0000 0.0000 1 Sb Sb5 1 0.5000 0.5000 0.0000 1 Ir Ir6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004966030
Pr2AlGa6Pt
data_[Pr12Al6Ga36Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.4422] _cell_length_b [6.4422] _cell_length_c [36.0610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2AlGa6Pt] _chemical_formula_sum '[Pr12 Al6 Ga36 Pt6]' _cell_volume [1296.0794] _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 [ Pr Pr0 6 0.0000 0.0000 0.1158 1 Pr Pr1 6 0.0000 0.0000 0.2982 1 Al Al2 3 -0.0000 -0.0000 0.5000 1 Al Al3 3 0.0000 0.0000 0.0000 1 Ga Ga4 18 0.0386 0.5193 0.2899 1 Ga Ga5 18 0.0766 0.5383 0.8746 1 Pt Pt6 6 0.0000 0.0000 0.4322 1 ]
ALEX_PBE
agm004879110
NaPa(OsO4)2
data_[Na1Pa1Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8758] _cell_length_b [5.8758] _cell_length_c [7.0085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NaPa(OsO4)2] _chemical_formula_sum '[Na1 Pa1 Os2 O8]' _cell_volume [209.5531] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Pa Pa1 1 0.0000 0.0000 0.5000 1 Os Os2 2 0.3333 0.6667 0.8105 1 O O3 6 0.1674 0.3347 0.6945 1 O O4 2 0.3333 0.6667 0.0600 1 ]
ALEX_PBE
agm002323160
VAgAs
data_[V3Ag3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9067] _cell_length_b [6.9067] _cell_length_c [3.8591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [VAgAs] _chemical_formula_sum '[V3 Ag3 As3]' _cell_volume [159.4249] _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 [ V V0 3 0.0000 0.3931 0.0000 1 Ag Ag1 3 0.0000 0.7350 0.5000 1 As As2 2 0.3333 0.6667 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005529151
Cd12Hg17
data_[Cd24Hg34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [10.9946] _cell_length_b [10.9946] _cell_length_c [11.9916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cd12Hg17] _chemical_formula_sum '[Cd24 Hg34]' _cell_volume [1449.5643] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 16 0.0925 0.2861 0.0998 1 Cd Cd1 8 0.0979 0.0979 0.2943 1 Hg Hg2 16 0.0572 0.3617 0.3626 1 Hg Hg3 8 0.1396 0.1396 0.5541 1 Hg Hg4 8 0.1591 0.8409 0.1632 1 Hg Hg5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001050272
TaNbW
data_[Ta4Nb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5968] _cell_length_b [9.9238] _cell_length_c [4.5900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TaNbW] _chemical_formula_sum '[Ta4 Nb4 W4]' _cell_volume [209.3858] _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 [ Ta Ta0 4 0.0000 0.0885 0.7500 1 Nb Nb1 4 0.0000 0.4115 0.7500 1 W W2 4 0.0000 0.2494 0.2500 1 ]
ALEX_PBE
agm005525831
Mg4Ni5
data_[Mg8Ni10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.4693] _cell_length_b [7.4693] _cell_length_c [5.1729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Mg4Ni5] _chemical_formula_sum '[Mg8 Ni10]' _cell_volume [249.9352] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.3658 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.0000 0.3101 0.7500 1 Ni Ni3 4 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm005871804
Li2HoPd9
data_[Li2Ho1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0277] _cell_length_b [4.0277] _cell_length_c [11.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2HoPd9] _chemical_formula_sum '[Li2 Ho1 Pd9]' _cell_volume [187.9083] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.3421 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1803 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3406 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002273901
Zr3(Fe2Ge)2
data_[Zr3Fe4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.4045] _cell_length_b [6.4045] _cell_length_c [3.7197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zr3(Fe2Ge)2] _chemical_formula_sum '[Zr3 Fe4 Ge2]' _cell_volume [132.1339] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.3953 0.5000 1 Fe Fe1 3 0.0000 0.7760 0.0000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001553466
Li2TaPbSe
data_[Li2Ta1Pb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2401] _cell_length_b [5.2401] _cell_length_c [4.8430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2TaPbSe] _chemical_formula_sum '[Li2 Ta1 Pb1 Se1]' _cell_volume [132.9838] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005748246
Dy3GaIr2
data_[Dy12Ga4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.7305] _cell_length_b [3.9559] _cell_length_c [11.7915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Dy3GaIr2] _chemical_formula_sum '[Dy12 Ga4 Ir8]' _cell_volume [547.1770] _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 0.0505 0.7500 0.6224 1 Dy Dy1 4 0.1331 0.2500 0.0722 1 Dy Dy2 4 0.1990 0.7500 0.3223 1 Ga Ga3 4 0.1211 0.7500 0.8728 1 Ir Ir4 4 0.0060 0.2500 0.8094 1 Ir Ir5 4 0.1883 0.2500 0.4916 1 ]
ALEX_PBE
agm001730229
CsGeSN2
data_[Cs1Ge1S1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3587] _cell_length_b [4.3587] _cell_length_c [6.7661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsGeSN2] _chemical_formula_sum '[Cs1 Ge1 S1 N2]' _cell_volume [128.5446] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004730427
Pr4Ho3PuS8
data_[Pr12Ho9Pu3S24] 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 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9637] _cell_length_b [7.9637] _cell_length_c [19.8417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr4Ho3PuS8] _chemical_formula_sum '[Pr12 Ho9 Pu3 S24]' _cell_volume [1089.7869] _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 9 0.0000 0.5000 0.0000 1 Pr Pr1 3 -0.0000 -0.0000 0.0000 1 Ho Ho2 9 0.0000 0.5000 0.5000 1 Pu Pu3 3 0.0000 0.0000 0.5000 1 S S4 18 0.0028 0.5014 0.7560 1 S S5 6 0.0000 0.0000 0.2432 1 ]
ALEX_PBE
agm005770785
CeErMg17
data_[Ce3Er3Mg51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.2297] _cell_length_b [10.2297] _cell_length_c [15.2104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeErMg17] _chemical_formula_sum '[Ce3 Er3 Mg51]' _cell_volume [1378.4594] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.3314 1 Er Er1 3 0.0000 0.0000 0.6718 1 Mg Mg2 18 0.0304 0.3616 0.6667 1 Mg Mg3 9 0.0001 0.5001 0.1508 1 Mg Mg4 9 0.1698 0.3396 0.8352 1 Mg Mg5 9 0.1752 0.3505 0.1803 1 Mg Mg6 3 0.0000 0.0000 0.0980 1 Mg Mg7 3 0.0000 0.0000 0.8998 1 ]
ALEX_PBE
agm001170825
PuPbAu4
data_[Pu4Pb4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0654] _cell_length_b [8.0654] _cell_length_c [8.0654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuPbAu4] _chemical_formula_sum '[Pu4 Pb4 Au16]' _cell_volume [524.6624] _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 [ Pu Pu0 4 0.0000 0.0000 0.5000 1 Pb Pb1 4 0.2500 0.2500 0.7500 1 Au Au2 16 0.1252 0.3748 0.3748 1 ]
ALEX_PBE
agm005787259
MnMoIr6
data_[Mn1Mo1Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4703] _cell_length_b [5.4703] _cell_length_c [3.8658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnMoIr6] _chemical_formula_sum '[Mn1 Mo1 Ir6]' _cell_volume [115.6827] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Ir Ir2 4 0.2504 0.2504 0.0000 1 Ir Ir3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005646499
Sm6Dy2Mg
data_[Sm24Dy8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.0683] _cell_length_b [9.4494] _cell_length_c [20.1543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Sm6Dy2Mg] _chemical_formula_sum '[Sm24 Dy8 Mg4]' _cell_volume [1155.6903] _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 16 0.0973 0.3258 0.1712 1 Sm Sm1 8 0.0000 0.0000 0.0810 1 Dy Dy2 8 0.0491 0.3308 0.5000 1 Mg Mg3 4 0.0000 0.0000 0.2500 1 ]
ALEX_SCAN
agm004094691
CrTcAu2
data_[Cr2Tc2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3491] _cell_length_b [2.8528] _cell_length_c [4.6459] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8273] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrTcAu2] _chemical_formula_sum '[Cr2 Tc2 Au4]' _cell_volume [121.7055] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.2488 0.0000 0.7491 1 ]
ALEX_PBE
agm002003153
AgBi2I
data_[Ag3Bi6I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7131] _cell_length_b [4.7131] _cell_length_c [25.3648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AgBi2I] _chemical_formula_sum '[Ag3 Bi6 I3]' _cell_volume [487.9474] _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 [ Ag Ag0 3 -0.0000 -0.0000 0.5000 1 Bi Bi1 6 0.0000 0.0000 0.1226 1 I I2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003270564
KNiP
data_[K4Ni4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3638] _cell_length_b [3.9784] _cell_length_c [6.2025] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KNiP] _chemical_formula_sum '[K4 Ni4 P4]' _cell_volume [291.1692] _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 0.0979 0.0000 0.8059 1 Ni Ni1 4 0.2076 0.0000 0.3854 1 P P2 4 0.1380 0.5000 0.3206 1 ]
ALEX_SCAN
agm003209480
Cd2In
data_[Cd8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3975] _cell_length_b [4.4464] _cell_length_c [9.3617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cd2In] _chemical_formula_sum '[Cd8 In4]' _cell_volume [266.3003] _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 0.1230 0.7500 0.9174 1 Cd Cd1 4 0.1233 0.7500 0.2475 1 In In2 4 0.1295 0.7500 0.5861 1 ]
ALEX_PBE
agm005534092
Tm3Ga4
data_[Tm12Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0696] _cell_length_b [10.7232] _cell_length_c [13.8644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm3Ga4] _chemical_formula_sum '[Tm12 Ga16]' _cell_volume [605.0297] _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 8 0.0000 0.2007 0.1004 1 Tm Tm1 4 0.0000 0.4967 0.2500 1 Ga Ga2 8 0.0000 0.0857 0.6013 1 Ga Ga3 4 0.0000 0.2309 0.7500 1 Ga Ga4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002895278
SrTlPt2
data_[Sr4Tl4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0570] _cell_length_b [5.0570] _cell_length_c [18.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrTlPt2] _chemical_formula_sum '[Sr4 Tl4 Pt8]' _cell_volume [477.9944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.0591 0.2500 0.1250 1 ]
ALEX_PBE
agm005860251
Be(InI2)2
data_[Be2In4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6130] _cell_length_b [7.8465] _cell_length_c [9.7716] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5219] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Be(InI2)2] _chemical_formula_sum '[Be2 In4 I8]' _cell_volume [553.4766] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.2087 0.2500 0.2909 1 In In1 2 0.2329 0.7500 0.5491 1 In In2 2 0.2536 0.7500 0.0691 1 I I3 4 0.0022 0.0048 0.2296 1 I I4 2 0.3744 0.2500 0.5472 1 I I5 2 0.4111 0.2500 0.1432 1 ]
ALEX_SCAN
agm005448219
La2Be
data_[La8Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2383] _cell_length_b [11.2359] _cell_length_c [6.6607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La2Be] _chemical_formula_sum '[La8 Be4]' _cell_volume [317.1845] _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 0.0275 0.2066 1 La La1 4 0.0000 0.2881 0.0144 1 Be Be2 4 0.0000 0.3951 0.4454 1 ]
OQMD
1113613
MnAgBi2
data_[Mn4Ag4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2301] _cell_length_b [7.2301] _cell_length_c [7.2301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnAgBi2] _chemical_formula_sum '[Mn4 Ag4 Bi8]' _cell_volume [377.9551] _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 [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm004384441
Tc2AgBr
data_[Tc2Ag1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9365] _cell_length_b [2.9365] _cell_length_c [7.8871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Tc2AgBr] _chemical_formula_sum '[Tc2 Ag1 Br1]' _cell_volume [68.0105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.2125 1 Tc Tc1 1 0.5000 0.5000 0.0283 1 Ag Ag2 1 0.5000 0.5000 0.4728 1 Br Br3 1 0.0000 0.0000 0.7864 1 ]
ALEX_PBE
agm006087043
Nb3InRh6
data_[Nb6In2Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5917] _cell_length_b [4.5468] _cell_length_c [9.8742] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0779] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Nb3InRh6] _chemical_formula_sum '[Nb6 In2 Rh12]' _cell_volume [318.0311] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0755 0.7500 0.7137 1 Nb Nb1 2 0.3075 0.7500 0.5220 1 Nb Nb2 2 0.3399 0.2500 0.8699 1 In In3 2 0.1247 0.2500 0.0772 1 Rh Rh4 2 0.0881 0.7500 0.2343 1 Rh Rh5 2 0.1137 0.2500 0.5729 1 Rh Rh6 2 0.2914 0.7500 0.0213 1 Rh Rh7 2 0.3060 0.2500 0.3722 1 Rh Rh8 2 0.4850 0.7500 0.8229 1 Rh Rh9 2 0.4905 0.7500 0.3277 1 ]
ALEX_PBE
agm006076868
Sm7ZnSe5
data_[Sm28Zn4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1147] _cell_length_b [13.6727] _cell_length_c [24.9391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm7ZnSe5] _chemical_formula_sum '[Sm28 Zn4 Se20]' _cell_volume [1403.0490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.1380 0.0368 1 Sm Sm1 8 0.0000 0.3078 0.6786 1 Sm Sm2 8 0.0000 0.4144 0.1100 1 Sm Sm3 4 0.0000 0.0330 0.7500 1 Zn Zn4 4 0.0000 0.3030 0.2500 1 Se Se5 8 0.0000 0.0524 0.1436 1 Se Se6 8 0.0000 0.2230 0.5717 1 Se Se7 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002540756
PPdN3
data_[P1Pd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5195] _cell_length_b [3.5195] _cell_length_c [3.5195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PPdN3] _chemical_formula_sum '[P1 Pd1 N3]' _cell_volume [43.5959] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
OQMD
838385
PrUMo
data_[Pr4U4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6468] _cell_length_b [6.6468] _cell_length_c [6.6468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrUMo] _chemical_formula_sum '[Pr4 U4 Mo4]' _cell_volume [293.6587] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005964881
Pm3TmTl4
data_[Pm3Tm1Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8192] _cell_length_b [3.8192] _cell_length_c [15.6281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm3TmTl4] _chemical_formula_sum '[Pm3 Tm1 Tl4]' _cell_volume [227.9552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.5000 0.5000 0.2437 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Tl Tl3 2 0.0000 0.0000 0.1151 1 Tl Tl4 2 0.0000 0.0000 0.3715 1 ]
ALEX_PBE
agm001553934
LiYMo2Ir
data_[Li1Y1Mo2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8124] _cell_length_b [4.8124] _cell_length_c [5.3557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiYMo2Ir] _chemical_formula_sum '[Li1 Y1 Mo2 Ir1]' _cell_volume [124.0370] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003665286
La4PrY7
data_[La8Pr2Y14] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2516] _cell_length_b [5.9963] _cell_length_c [13.0937] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3956] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4PrY7] _chemical_formula_sum '[La8 Pr2 Y14]' _cell_volume [854.0388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0874 0.5000 0.2948 1 La La1 4 0.1417 0.0000 0.7745 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Y Y3 4 0.1314 0.0000 0.4856 1 Y Y4 4 0.1693 0.5000 0.6328 1 Y Y5 4 0.2120 0.5000 0.9185 1 Y Y6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003690264
Pu12CuRh6
data_[Pu36Cu3Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.7313] _cell_length_b [10.7313] _cell_length_c [11.5082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pu12CuRh6] _chemical_formula_sum '[Pu36 Cu3 Rh18]' _cell_volume [1147.7416] _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 [ Pu Pu0 18 0.0542 0.8179 0.4121 1 Pu Pu1 18 0.0564 0.1852 0.7898 1 Cu Cu2 3 0.0000 0.0000 0.0000 1 Rh Rh3 18 0.0582 0.4553 0.7112 1 ]
ALEX_PBE
agm005534037
Y3Pb4
data_[Y12Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4521] _cell_length_b [11.6774] _cell_length_c [15.9793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Y3Pb4] _chemical_formula_sum '[Y12 Pb16]' _cell_volume [830.7501] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0000 0.1587 0.0975 1 Y Y1 4 0.0000 0.4194 0.2500 1 Pb Pb2 8 0.0000 0.1346 0.6090 1 Pb Pb3 4 0.0000 0.3171 0.7500 1 Pb Pb4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001544516
Mn2TeCN
data_[Mn2Te1C1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6406] _cell_length_b [3.6406] _cell_length_c [6.2912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2TeCN] _chemical_formula_sum '[Mn2 Te1 C1 N1]' _cell_volume [83.3815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 C C2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005685651
Pr4(SmY)3
data_[Pr8Sm6Y6] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8707] _cell_length_b [13.3350] _cell_length_c [13.4131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Pr4(SmY)3] _chemical_formula_sum '[Pr8 Sm6 Y6]' _cell_volume [692.3285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.1323 0.9994 1 Pr Pr1 2 0.5000 0.0000 0.3685 1 Pr Pr2 2 0.5000 0.0000 0.6335 1 Sm Sm3 4 0.0000 0.1675 0.4999 1 Sm Sm4 2 0.0000 0.0000 0.8324 1 Y Y5 4 0.5000 0.2475 0.2494 1 Y Y6 2 0.0000 0.0000 0.1683 1 ]
ALEX_PBE
agm005570178
Hg2B2F7
data_[Hg2B2F7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3751] _cell_length_b [6.0148] _cell_length_c [7.0795] _cell_angle_alpha [66.6504] _cell_angle_beta [69.0517] _cell_angle_gamma [82.6052] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Hg2B2F7] _chemical_formula_sum '[Hg2 B2 F7]' _cell_volume [196.2241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.2489 0.5481 0.4865 1 B B1 2 0.2278 0.8652 0.8710 1 F F2 2 0.1450 0.8755 0.7036 1 F F3 2 0.2292 0.6362 0.0236 1 F F4 2 0.4557 0.0005 0.7982 1 F F5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004738695
SmDy2YTm2
data_[Sm2Dy4Y2Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.9332] _cell_length_b [16.0357] _cell_length_c [3.4993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [SmDy2YTm2] _chemical_formula_sum '[Sm2 Dy4 Y2 Tm4]' _cell_volume [389.0442] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 1 Dy Dy1 4 0.2495 0.8411 0.5000 1 Y Y2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.2490 0.6551 0.0000 1 ]
ALEX_PBE
agm005604219
Pm(ScCd3)2
data_[Pm3Sc6Cd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5588] _cell_length_b [8.5588] _cell_length_c [9.9155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm(ScCd3)2] _chemical_formula_sum '[Pm3 Sc6 Cd18]' _cell_volume [629.0318] _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 [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.3370 1 Cd Cd2 18 0.0000 0.3309 0.5000 1 ]
ALEX_PBE
agm005652104
Np2Pa5N12
data_[Np4Pa10N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7624] _cell_length_b [6.0412] _cell_length_c [7.6197] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2218] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Np2Pa5N12] _chemical_formula_sum '[Np4 Pa10 N24]' _cell_volume [561.1359] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.2251 0.0000 1 Pa Pa1 4 0.1947 0.5000 0.8329 1 Pa Pa2 4 0.1963 0.5000 0.3600 1 Pa Pa3 2 0.0000 0.0000 0.5000 1 N N4 8 0.1617 0.2555 0.5771 1 N N5 8 0.1729 0.2656 0.0907 1 N N6 4 0.0020 0.5000 0.8206 1 N N7 4 0.0028 0.0000 0.7738 1 ]
ALEX_PBE
agm003703133
Sm12Tm7Sc
data_[Sm36Tm21Sc3] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.0133] _cell_length_b [15.0133] _cell_length_c [10.0051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm12Tm7Sc] _chemical_formula_sum '[Sm36 Tm21 Sc3]' _cell_volume [1953.0144] _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 18 0.0433 0.2513 0.5749 1 Sm Sm1 18 0.0442 0.1959 0.2523 1 Tm Tm2 18 0.0677 0.2413 0.9268 1 Tm Tm3 3 0.0000 0.0000 0.5000 1 Sc Sc4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005828448
LaPuSi3
data_[La4Pu4Si12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3368] _cell_length_b [24.9429] _cell_length_c [3.9891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaPuSi3] _chemical_formula_sum '[La4 Pu4 Si12]' _cell_volume [431.5106] _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 0.0712 0.7500 1 Pu Pu1 4 0.0000 0.2051 0.2500 1 Si Si2 4 0.0000 0.3249 0.2500 1 Si Si3 4 0.0000 0.3790 0.7500 1 Si Si4 4 0.0000 0.4751 0.7500 1 ]
ALEX_PBE
agm004142234
Cd2FeMo
data_[Cd4Fe2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9397] _cell_length_b [4.6997] _cell_length_c [9.8290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cd2FeMo] _chemical_formula_sum '[Cd4 Fe2 Mo2]' _cell_volume [135.7950] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.2326 1 Fe Fe1 2 0.0000 0.5000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004814041
Ba4RhI2Br
data_[Ba4Rh1I2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.5698] _cell_length_b [4.6036] _cell_length_c [8.8820] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba4RhI2Br] _chemical_formula_sum '[Ba4 Rh1 I2 Br1]' _cell_volume [338.5655] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2774 0.0000 0.7098 1 Ba Ba1 2 0.2883 0.5000 0.2985 1 Rh Rh2 1 0.5000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 I I4 1 0.5000 0.5000 0.0000 1 Br Br5 1 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002308167
Rb2BiPd
data_[Rb8Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.2407] _cell_length_b [7.9693] _cell_length_c [6.3157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb2BiPd] _chemical_formula_sum '[Rb8 Bi4 Pd4]' _cell_volume [565.7655] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1695 0.3192 0.2500 1 Bi Bi1 4 0.0000 0.2687 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004933531
Cs2FeHgCl6
data_[Cs4Fe2Hg2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9068] _cell_length_b [7.6587] _cell_length_c [7.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [126.2572] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2FeHgCl6] _chemical_formula_sum '[Cs4 Fe2 Hg2 Cl12]' _cell_volume [610.3607] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2498 0.0000 0.7495 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.5000 1 Cl Cl3 8 0.0032 0.2189 0.7841 1 Cl Cl4 4 0.2392 0.5000 0.7309 1 ]
ALEX_PBE
agm002722707
BiPRh2
data_[Bi4P4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4608] _cell_length_b [6.4608] _cell_length_c [6.4608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BiPRh2] _chemical_formula_sum '[Bi4 P4 Rh8]' _cell_volume [269.6865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
JARVIS-DFT
JVASP-134786
MgVF3
data_[Mg1V1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9456] _cell_length_b [3.9456] _cell_length_c [3.9456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgVF3] _chemical_formula_sum '[Mg1 V1 F3]' _cell_volume [61.4263] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005662449
La5Pr2Rh5
data_[La10Pr4Rh10] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6581] _cell_length_b [4.0613] _cell_length_c [12.4616] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5216] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5Pr2Rh5] _chemical_formula_sum '[La10 Pr4 Rh10]' _cell_volume [666.0390] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1547 0.5000 0.0503 1 La La1 4 0.2387 0.5000 0.3573 1 La La2 2 0.0000 0.5000 0.5000 1 Pr Pr3 4 0.0402 0.0000 0.7843 1 Rh Rh4 4 0.1162 0.0000 0.4279 1 Rh Rh5 4 0.1996 0.5000 0.8119 1 Rh Rh6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003590791
Sr(LiHg3)4
data_[Sr2Li8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.5913] _cell_length_b [9.5913] _cell_length_c [9.5913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Sr(LiHg3)4] _chemical_formula_sum '[Sr2 Li8 Hg24]' _cell_volume [882.3223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Li Li1 8 0.2500 0.2500 0.2500 1 Hg Hg2 24 0.0000 0.1580 0.3450 1 ]
OQMD
910191
BSbAs
data_[B4Sb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1095] _cell_length_b [6.1095] _cell_length_c [6.1095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BSbAs] _chemical_formula_sum '[B4 Sb4 As4]' _cell_volume [228.0389] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 As As2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005683513
Li5(CdIn6)2
data_[Li10Cd4In24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.8595] _cell_length_b [7.9494] _cell_length_c [5.8719] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0187] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5(CdIn6)2] _chemical_formula_sum '[Li10 Cd4 In24]' _cell_volume [926.4316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1460 0.5000 0.9606 1 Li Li1 4 0.2220 0.5000 0.4466 1 Li Li2 2 0.0000 0.0000 0.5000 1 Cd Cd3 4 0.0000 0.3185 0.0000 1 In In4 8 0.1348 0.1921 0.6669 1 In In5 8 0.2094 0.1937 0.1948 1 In In6 4 0.0723 0.5000 0.4273 1 In In7 4 0.0767 0.0000 0.1062 1 ]
ALEX_PBE
agm005464033
ZrTe4Ru
data_[Zr4Te16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5986] _cell_length_b [8.5986] _cell_length_c [8.5986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTe4Ru] _chemical_formula_sum '[Zr4 Te16 Ru4]' _cell_volume [635.7397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Te Te1 16 0.1252 0.1252 0.6252 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001032218
PmHoH
data_[Pm4Ho4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6463] _cell_length_b [3.6623] _cell_length_c [5.6530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PmHoH] _chemical_formula_sum '[Pm4 Ho4 H4]' _cell_volume [261.8151] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2094 0.2500 0.2399 1 Ho Ho1 4 0.0406 0.2500 0.7427 1 H H2 4 0.1188 0.7500 0.4998 1 ]
ALEX_PBE
agm005111718
Tb2PbSe
data_[Tb6Pb3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9123] _cell_length_b [3.9123] _cell_length_c [24.8494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb2PbSe] _chemical_formula_sum '[Tb6 Pb3 Se3]' _cell_volume [329.3839] _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 0.0699 1 Tb Tb1 3 0.0000 0.0000 0.2634 1 Pb Pb2 3 0.0000 0.0000 0.4993 1 Se Se3 3 0.0000 0.0000 0.6674 1 ]
ALEX_SCAN
agm001459297
BaZrGa2Pt
data_[Ba1Zr1Ga2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2975] _cell_length_b [5.2975] _cell_length_c [5.3153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaZrGa2Pt] _chemical_formula_sum '[Ba1 Zr1 Ga2 Pt1]' _cell_volume [149.1661] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
OQMD
411592
PrNdY2
data_[Pr4Nd4Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1777] _cell_length_b [8.1777] _cell_length_c [8.1777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrNdY2] _chemical_formula_sum '[Pr4 Nd4 Y8]' _cell_volume [546.8895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Y Y2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001273748
PuUMn
data_[Pu1U1Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5817] _cell_length_b [4.5817] _cell_length_c [2.6906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PuUMn] _chemical_formula_sum '[Pu1 U1 Mn1]' _cell_volume [48.9137] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.5000 1 U U1 1 0.6667 0.3333 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004209360
SbTeRh2
data_[Sb1Te1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6943] _cell_length_b [4.6943] _cell_length_c [3.3560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbTeRh2] _chemical_formula_sum '[Sb1 Te1 Rh2]' _cell_volume [73.9558] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004956852
NaAg2PdF6
data_[Na2Ag4Pd2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8246] _cell_length_b [5.8917] _cell_length_c [10.2958] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3329] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaAg2PdF6] _chemical_formula_sum '[Na2 Ag4 Pd2 F12]' _cell_volume [295.1961] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 0.5000 1 Ag Ag1 4 0.2425 0.5481 0.2506 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 F F3 4 0.1068 0.7215 0.9323 1 F F4 4 0.2199 0.1832 0.9412 1 F F5 4 0.3564 0.5581 0.7432 1 ]
ALEX_PBE
agm004820023
InAg(SnTe2)2
data_[In1Ag1Sn2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5396] _cell_length_b [4.4314] _cell_length_c [7.6023] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [InAg(SnTe2)2] _chemical_formula_sum '[In1 Ag1 Sn2 Te4]' _cell_volume [239.7752] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.0000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.0000 0.5000 0.5000 1 Te Te4 2 0.2579 0.0000 0.7448 1 Te Te5 2 0.2627 0.5000 0.2585 1 ]
ALEX_PBE
agm005014305
Tb2HoAlN
data_[Tb2Ho1Al1N1] 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 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8054] _cell_length_b [4.8054] _cell_length_c [4.7468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2HoAlN] _chemical_formula_sum '[Tb2 Ho1 Al1 N1]' _cell_volume [109.6150] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1051687
BeCdSeO
data_[Be4Cd4Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.0207] _cell_length_b [7.2982] _cell_length_c [7.7932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [BeCdSeO] _chemical_formula_sum '[Be4 Cd4 Se4 O4]' _cell_volume [285.5592] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0350 0.2208 0.5709 1 Cd Cd1 4 0.0536 0.5676 0.3502 1 Se Se2 4 0.1983 0.1225 0.8266 1 O O3 4 0.2487 0.3210 0.4694 1 ]
ALEX_PBE
agm001420351
HfIn2PtAu
data_[Hf1In2Pt1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2023] _cell_length_b [5.2023] _cell_length_c [5.6136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfIn2PtAu] _chemical_formula_sum '[Hf1 In2 Pt1 Au1]' _cell_volume [151.9292] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001627316
Nb2CoPdN
data_[Nb2Co1Pd1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2611] _cell_length_b [4.2611] _cell_length_c [3.7752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2CoPdN] _chemical_formula_sum '[Nb2 Co1 Pd1 N1]' _cell_volume [68.5475] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001748607
HfBrNO2
data_[Hf1Br1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9379] _cell_length_b [3.9379] _cell_length_c [4.1691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfBrNO2] _chemical_formula_sum '[Hf1 Br1 N1 O2]' _cell_volume [64.6520] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Br Br1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005780708
CrIr3Os
data_[Cr4Ir12Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4695] _cell_length_b [4.3135] _cell_length_c [5.4124] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6525] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrIr3Os] _chemical_formula_sum '[Cr4 Ir12 Os4]' _cell_volume [284.0472] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0944 0.5000 0.5460 1 Ir Ir1 4 0.0063 0.0000 0.2621 1 Ir Ir2 4 0.1023 0.5000 0.0559 1 Ir Ir3 4 0.2058 0.0000 0.6005 1 Os Os4 4 0.2174 0.0000 0.1136 1 ]
ALEX_PBE
agm006131290
Ac5Te4Br
data_[Ac10Te8Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.4878] _cell_length_b [10.4878] _cell_length_c [6.6416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ac5Te4Br] _chemical_formula_sum '[Ac10 Te8 Br2]' _cell_volume [730.5437] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1006 0.6991 0.0000 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 Te Te2 8 0.0992 0.6995 0.5000 1 Br Br3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001675295
RbTiAs2Br
data_[Rb1Ti1As2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8917] _cell_length_b [4.8917] _cell_length_c [5.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTiAs2Br] _chemical_formula_sum '[Rb1 Ti1 As2 Br1]' _cell_volume [141.6669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006136794
VCr5Os6
data_[V1Cr5Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4712] _cell_length_b [5.5169] _cell_length_c [6.5246] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8296] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [VCr5Os6] _chemical_formula_sum '[V1 Cr5 Os6]' _cell_volume [159.0350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.2602 0.5000 0.6877 1 Cr Cr2 2 0.2636 0.0000 0.6857 1 Cr Cr3 1 0.0000 0.5000 0.0000 1 Os Os4 4 0.2357 0.2517 0.3523 1 Os Os5 2 0.5000 0.2527 0.0000 1 ]
ALEX_PBE
agm002891635
HfFeSi2
data_[Hf4Fe4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9317] _cell_length_b [3.9317] _cell_length_c [17.0579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfFeSi2] _chemical_formula_sum '[Hf4 Fe4 Si8]' _cell_volume [263.6859] _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 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Si Si2 8 0.1744 0.2500 0.6250 1 ]
ALEX_SCAN
agm002696069
RbMg2Ir
data_[Rb4Mg8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9831] _cell_length_b [6.9831] _cell_length_c [6.9831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbMg2Ir] _chemical_formula_sum '[Rb4 Mg8 Ir4]' _cell_volume [340.5197] _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 Mg Mg1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
OQMD
752826
MgPb
data_[Mg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.4219] _cell_length_b [5.3923] _cell_length_c [11.5157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [MgPb] _chemical_formula_sum '[Mg4 Pb4]' _cell_volume [212.4880] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5244 1 Mg Mg1 2 0.0000 0.5000 0.7011 1 Pb Pb2 2 0.0000 0.0000 0.0566 1 Pb Pb3 2 0.0000 0.5000 0.2452 1 ]
ALEX_PBE
agm005431167
Re2Pt
data_[Re4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3940] _cell_length_b [4.3940] _cell_length_c [5.4774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Re2Pt] _chemical_formula_sum '[Re4 Pt2]' _cell_volume [91.5867] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.0000 0.0000 1 Re Re1 2 0.3333 0.6667 0.7500 1 Pt Pt2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm001933035
TbSi2Mo
data_[Tb3Si6Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6473] _cell_length_b [3.6473] _cell_length_c [19.9942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbSi2Mo] _chemical_formula_sum '[Tb3 Si6 Mo3]' _cell_volume [230.3393] _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 Si Si1 6 0.0000 0.0000 0.2626 1 Mo Mo2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001339702
CeEuDySn
data_[Ce4Eu4Dy4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Eu 1.2000 1.8500 1.1985 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7646] _cell_length_b [7.7646] _cell_length_c [7.7646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeEuDySn] _chemical_formula_sum '[Ce4 Eu4 Dy4 Sn4]' _cell_volume [468.1157] _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 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.2500 0.2500 0.2500 1 Dy Dy2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002659500
NbAuCl2
data_[Nb4Au4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [6.6065] _cell_length_b [6.6065] _cell_length_c [6.6065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbAuCl2] _chemical_formula_sum '[Nb4 Au4 Cl8]' _cell_volume [288.3404] _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 [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002342734
LiEr(PIr)2
data_[Li1Er1P2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0297] _cell_length_b [4.0297] _cell_length_c [6.2746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiEr(PIr)2] _chemical_formula_sum '[Li1 Er1 P2 Ir2]' _cell_volume [88.2394] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Er Er1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.2655 1 Ir Ir3 2 0.3333 0.6667 0.6481 1 ]
ALEX_PBE
agm004891464
PrV2PO8
data_[Pr1V2P1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9189] _cell_length_b [4.9189] _cell_length_c [6.1812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PrV2PO8] _chemical_formula_sum '[Pr1 V2 P1 O8]' _cell_volume [129.5208] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 V V1 2 0.3333 0.6667 0.8942 1 P P2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1630 0.3260 0.1538 1 O O4 2 0.3333 0.6667 0.6156 1 ]
ALEX_PBE
agm003635928
PrGaIr2
data_[Pr4Ga4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.6660] _cell_length_b [7.1097] _cell_length_c [8.9401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PrGaIr2] _chemical_formula_sum '[Pr4 Ga4 Ir8]' _cell_volume [360.1363] _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 2 0.2500 0.0000 0.6395 1 Pr Pr1 2 0.2500 0.5000 0.7919 1 Ga Ga2 2 0.2500 0.0000 0.2412 1 Ga Ga3 2 0.2500 0.5000 0.2805 1 Ir Ir4 4 0.2500 0.3010 0.0573 1 Ir Ir5 2 0.0000 0.0000 0.0000 1 Ir Ir6 2 0.0000 0.5000 0.5000 1 ]
OQMD
501181
Be2FeRe
data_[Be8Fe4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4960] _cell_length_b [5.4960] _cell_length_c [5.4960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2FeRe] _chemical_formula_sum '[Be8 Fe4 Re4]' _cell_volume [166.0085] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001387576
NaCaGdPb
data_[Na4Ca4Gd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8349] _cell_length_b [7.8349] _cell_length_c [7.8349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCaGdPb] _chemical_formula_sum '[Na4 Ca4 Gd4 Pb4]' _cell_volume [480.9495] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 Gd Gd2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004061445
BeTc2As
data_[Be2Tc4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1258] _cell_length_b [4.5928] _cell_length_c [7.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BeTc2As] _chemical_formula_sum '[Be2 Tc4 As2]' _cell_volume [106.4086] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.2191 1 As As2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003737134
DyTm4Tl
data_[Dy4Tm16Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.4611] _cell_length_b [20.9211] _cell_length_c [6.4385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [DyTm4Tl] _chemical_formula_sum '[Dy4 Tm16 Tl4]' _cell_volume [735.6120] _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 0.4370 0.2319 1 Tm Tm1 4 0.0000 0.0398 0.4079 1 Tm Tm2 4 0.0000 0.1818 0.5880 1 Tm Tm3 4 0.0000 0.2444 0.1097 1 Tm Tm4 4 0.0000 0.3617 0.7468 1 Tl Tl5 4 0.0000 0.1023 0.9823 1 ]
ALEX_SCAN
agm003941297
HgSb2Pb
data_[Hg1Sb2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1453] _cell_length_b [5.6286] _cell_length_c [6.3709] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HgSb2Pb] _chemical_formula_sum '[Hg1 Sb2 Pb1]' _cell_volume [108.3687] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.1358 0.0000 0.7386 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002926864
K2TlGa2
data_[K4Tl2Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7655] _cell_length_b [4.7655] _cell_length_c [14.9315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2TlGa2] _chemical_formula_sum '[K4 Tl2 Ga4]' _cell_volume [339.0979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.4159 1 ]
OQMD
1492720
Zr3Ni4(BiSb)2
data_[Zr6Ni8Bi4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.2017] _cell_length_b [6.2017] _cell_length_c [12.1201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Zr3Ni4(BiSb)2] _chemical_formula_sum '[Zr6 Ni8 Bi4 Sb4]' _cell_volume [466.1541] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2372 0.2372 0.8754 1 Bi Bi3 4 0.0000 0.0000 0.2688 1 Sb Sb4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001040310
SrTbGa
data_[Sr2Tb2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7338] _cell_length_b [3.7338] _cell_length_c [13.5743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTbGa] _chemical_formula_sum '[Sr2 Tb2 Ga2]' _cell_volume [189.2413] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.1488 1 Tb Tb1 2 0.5000 0.5000 0.3784 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004996667
PmSmHo2Sc
data_[Pm4Sm4Ho8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.3728] _cell_length_b [15.9545] _cell_length_c [6.3705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmSmHo2Sc] _chemical_formula_sum '[Pm4 Sm4 Ho8 Sc4]' _cell_volume [647.7179] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1620 0.7500 1 Sm Sm1 4 0.0000 0.2500 0.2500 1 Ho Ho2 8 0.2489 0.5000 0.0000 1 Sc Sc3 4 0.0000 0.3478 0.7500 1 ]
OQMD
403166
Ac2ScCu
data_[Ac8Sc4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7969] _cell_length_b [7.7969] _cell_length_c [7.7969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2ScCu] _chemical_formula_sum '[Ac8 Sc4 Cu4]' _cell_volume [473.9788] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005623323
Sm2DyCo6
data_[Sm2Dy1Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.6979] _cell_length_b [6.6979] _cell_length_c [4.1152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Sm2DyCo6] _chemical_formula_sum '[Sm2 Dy1 Co6]' _cell_volume [159.8818] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.0000 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Co Co2 6 0.0000 0.3321 0.5000 1 ]
ALEX_PBE
agm003100752
RbMgTa
data_[Rb1Mg1Ta1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.7775] _cell_length_b [5.7775] _cell_length_c [2.8845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [RbMgTa] _chemical_formula_sum '[Rb1 Mg1 Ta1]' _cell_volume [83.3827] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.6667 0.3333 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Ta Ta2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm002998933
Na2AgI2
data_[Na4Ag2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.7228] _cell_length_b [8.7228] _cell_length_c [4.1473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2AgI2] _chemical_formula_sum '[Na4 Ag2 I4]' _cell_volume [315.5573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1437 0.3563 0.0000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 I I2 4 0.1636 0.6636 0.5000 1 ]