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8.78k
ALEX_PBE
agm004476238
Cs2NbCuI6
data_[Cs8Nb4Cu4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.6054] _cell_length_b [11.6054] _cell_length_c [11.6054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2NbCuI6] _chemical_formula_sum '[Cs8 Nb4 Cu4 I24]' _cell_volume [1563.0650] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 I I3 24 0.0000 0.0000 0.2493 1 ]
ALEX_PBE
agm005800913
K3ZnO2
data_[K12Zn4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.6554] _cell_length_b [8.2280] _cell_length_c [6.9149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K3ZnO2] _chemical_formula_sum '[K12 Zn4 O8]' _cell_volume [549.3532] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1984 0.5000 0.0000 1 K K1 4 0.0000 0.2302 0.7500 1 Zn Zn2 4 0.0000 0.1518 0.2500 1 O O3 4 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.3866 0.2500 1 ]
ALEX_PBE
agm003477252
Cu2Pt5Rh
data_[Cu8Pt20Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.6426] _cell_length_b [6.6426] _cell_length_c [10.8793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Cu2Pt5Rh] _chemical_formula_sum '[Cu8 Pt20 Rh4]' _cell_volume [480.0450] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.1405 0.3595 0.0000 1 Pt Pt1 16 0.1536 0.3464 0.3421 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm002794109
VBC2
data_[V4B4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3006] _cell_length_b [4.3006] _cell_length_c [7.8785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [VBC2] _chemical_formula_sum '[V4 B4 C8]' _cell_volume [145.7129] _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 [ V V0 4 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 C C2 8 0.2013 0.2500 0.6250 1 ]
ALEX_SCAN
agm002512034
Li3ScIn
data_[Li3Sc1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0765] _cell_length_b [5.0765] _cell_length_c [5.0765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li3ScIn] _chemical_formula_sum '[Li3 Sc1 In1]' _cell_volume [130.8260] _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 3 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004997176
LaTb2NdDy
data_[La4Tb8Nd4Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.4890] _cell_length_b [11.6461] _cell_length_c [7.2289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaTb2NdDy] _chemical_formula_sum '[La4 Tb8 Nd4 Dy4]' _cell_volume [714.6764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1875 0.0000 0.0000 1 La La1 4 0.0000 0.2342 0.7500 1 Nd Nd2 4 0.0000 0.4972 0.7500 1 Dy Dy3 4 0.0000 0.2206 0.2500 1 ]
ALEX_PBE
agm001609721
SrIn2TeIr
data_[Sr1In2Te1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1491] _cell_length_b [5.1491] _cell_length_c [5.8901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrIn2TeIr] _chemical_formula_sum '[Sr1 In2 Te1 Ir1]' _cell_volume [156.1688] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002331197
Ca3GeI2
data_[Ca6Ge2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4321] _cell_length_b [6.0560] _cell_length_c [14.1018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca3GeI2] _chemical_formula_sum '[Ca6 Ge2 I4]' _cell_volume [378.5074] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.3700 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 I I3 4 0.0000 0.5000 0.3160 1 ]
ALEX_PBE
agm003541188
CsNa2Tl9
data_[Cs1Na2Tl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [11.2184] _cell_length_b [11.2184] _cell_length_c [3.5396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CsNa2Tl9] _chemical_formula_sum '[Cs1 Na2 Tl9]' _cell_volume [385.7828] _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 Na Na1 2 0.3333 0.6667 0.0000 1 Tl Tl2 6 0.1827 0.3653 0.5000 1 Tl Tl3 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004773368
RbNa2GeSe4
data_[Rb2Na4Ge2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.6146] _cell_length_b [7.6146] _cell_length_c [8.7973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [RbNa2GeSe4] _chemical_formula_sum '[Rb2 Na4 Ge2 Se8]' _cell_volume [510.0842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Na Na1 4 0.0000 0.5000 0.2500 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.1838 0.8162 0.6496 1 ]
ALEX_PBE
agm004884335
BaSi2TeO8
data_[Ba2Si4Te2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2279] _cell_length_b [5.3162] _cell_length_c [8.1123] _cell_angle_alpha [90.0000] _cell_angle_beta [93.2858] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaSi2TeO8] _chemical_formula_sum '[Ba2 Si4 Te2 O16]' _cell_volume [354.2545] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1 Si Si1 4 0.1365 0.5000 0.7977 1 Te Te2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0188 0.2470 0.8251 1 O O4 4 0.1898 0.5000 0.6133 1 O O5 4 0.2306 0.0000 0.0420 1 ]
ALEX_PBE
agm001818502
In12Si3Sb5
data_[In96Si24Sb40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.0823] _cell_length_b [17.0823] _cell_length_c [17.0823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [In12Si3Sb5] _chemical_formula_sum '[In96 Si24 Sb40]' _cell_volume [4984.6958] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 96 0.0155 0.0850 0.6534 1 Si Si1 24 0.0000 0.2500 0.1250 1 Sb Sb2 24 0.0000 0.2500 0.3750 1 Sb Sb3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003765989
Hf6CuBi
data_[Hf24Cu4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.5393] _cell_length_b [7.8848] _cell_length_c [13.3162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Hf6CuBi] _chemical_formula_sum '[Hf24 Cu4 Bi4]' _cell_volume [686.6001] _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 16 0.2500 0.2500 0.1245 1 Hf Hf1 8 0.0000 0.0000 0.2470 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004893785
RbZn2CrF8
data_[Rb3Zn6Cr3F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2681] _cell_length_b [5.2681] _cell_length_c [24.2153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [RbZn2CrF8] _chemical_formula_sum '[Rb3 Zn6 Cr3 F24]' _cell_volume [582.0170] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 -0.0000 0.5000 1 Zn Zn1 6 0.0000 0.0000 0.2604 1 Cr Cr2 3 -0.0000 0.0000 0.0000 1 F F3 18 0.0022 0.6988 0.0464 1 F F4 6 0.0000 0.0000 0.1835 1 ]
OQMD
387308
LiSmCr2
data_[Li4Sm4Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8734] _cell_length_b [6.8734] _cell_length_c [6.8734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiSmCr2] _chemical_formula_sum '[Li4 Sm4 Cr8]' _cell_volume [324.7297] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Cr Cr2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004969006
Pm2CrRhO6
data_[Pm4Cr2Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cr 1.6600 1.4000 0.9400 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4169] _cell_length_b [5.7535] _cell_length_c [9.4333] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3183] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pm2CrRhO6] _chemical_formula_sum '[Pm4 Cr2 Rh2 O12]' _cell_volume [242.8192] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2297 0.5689 0.7499 1 Cr Cr1 2 0.5000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 O O3 4 0.1440 0.6937 0.4479 1 O O4 4 0.2564 0.2042 0.4453 1 O O5 4 0.3598 0.5346 0.2534 1 ]
ALEX_PBE
agm004594442
Sm6Ge2Se3S
data_[Sm12Ge4Se6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2799] _cell_length_b [4.1834] _cell_length_c [8.3866] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8009] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6Ge2Se3S] _chemical_formula_sum '[Sm12 Ge4 Se6 S2]' _cell_volume [622.8296] _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 4 0.0038 0.0000 0.2430 1 Sm Sm1 4 0.1639 0.5000 0.0903 1 Sm Sm2 4 0.1686 0.5000 0.5770 1 Ge Ge3 4 0.1656 0.0000 0.3306 1 Se Se4 4 0.1659 0.0000 0.8343 1 Se Se5 2 0.0000 0.5000 0.5000 1 S S6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005566752
Sm5(TeAs)2
data_[Sm20Te8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.4677] _cell_length_b [8.0174] _cell_length_c [8.0074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sm5(TeAs)2] _chemical_formula_sum '[Sm20 Te8 As8]' _cell_volume [993.0029] _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 0.1268 0.1573 0.1577 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Te Te2 8 0.2016 0.0000 0.5000 1 As As3 8 0.0000 0.1463 0.8556 1 ]
ALEX_PBE
agm004556112
PrHo2(ErTm)2
data_[Pr2Ho4Er4Tm4] 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 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5310] _cell_length_b [3.4781] _cell_length_c [8.2868] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrHo2(ErTm)2] _chemical_formula_sum '[Pr2 Ho4 Er4 Tm4]' _cell_volume [452.0721] _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 2 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0725 0.5000 0.9143 1 Er Er2 4 0.2111 0.0000 0.7978 1 Tm Tm3 4 0.1503 0.5000 0.3918 1 ]
ALEX_SCAN
agm002323451
Y2HgRh2
data_[Y4Hg2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3769] _cell_length_b [7.3769] _cell_length_c [3.6994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2HgRh2] _chemical_formula_sum '[Y4 Hg2 Rh4]' _cell_volume [201.3195] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1675 0.6675 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.1344 0.3656 0.0000 1 ]
ALEX_PBE
agm001512546
NaBe2VIn
data_[Na1Be2V1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5677] _cell_length_b [4.5677] _cell_length_c [5.0943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaBe2VIn] _chemical_formula_sum '[Na1 Be2 V1 In1]' _cell_volume [106.2888] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 V V2 1 0.0000 0.0000 0.5000 1 In In3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003456528
Ba(SnPd2)2
data_[Ba2Sn4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.5299] _cell_length_b [8.5299] _cell_length_c [4.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ba(SnPd2)2] _chemical_formula_sum '[Ba2 Sn4 Pd8]' _cell_volume [300.1793] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.2259 0.7741 0.0000 1 Pd Pd2 8 0.0784 0.3443 0.0000 1 ]
ALEX_PBE
agm002864596
NaCu2Mo
data_[Na4Cu8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1187] _cell_length_b [7.1187] _cell_length_c [5.5661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaCu2Mo] _chemical_formula_sum '[Na4 Cu8 Mo4]' _cell_volume [282.0643] _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 Cu Cu1 8 0.2300 0.2500 0.1250 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1126816
LiCdAs2
data_[Li4Cd4As8] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7613] _cell_length_b [6.7613] _cell_length_c [6.7613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCdAs2] _chemical_formula_sum '[Li4 Cd4 As8]' _cell_volume [309.0890] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 As As3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003091227
LiCrSe3
data_[Li2Cr2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5084] _cell_length_b [4.5084] _cell_length_c [10.6943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LiCrSe3] _chemical_formula_sum '[Li2 Cr2 Se6]' _cell_volume [188.2449] _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 2 0.3333 0.6667 0.7500 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.3333 0.6667 0.0517 1 Se Se3 2 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm005779048
Sc6Pb2S
data_[Sc24Pb8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.3585] _cell_length_b [9.3585] _cell_length_c [9.3585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc6Pb2S] _chemical_formula_sum '[Sc24 Pb8 S4]' _cell_volume [819.6241] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 24 0.0000 0.0000 0.2389 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002929619
Li2Mg2Co
data_[Li4Mg4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8609] _cell_length_b [4.8609] _cell_length_c [6.7040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Mg2Co] _chemical_formula_sum '[Li4 Mg4 Co2]' _cell_volume [158.4038] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.3478 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Co Co2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004022303
ZnHgBr2
data_[Zn1Hg1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5791] _cell_length_b [3.5791] _cell_length_c [8.1832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnHgBr2] _chemical_formula_sum '[Zn1 Hg1 Br2]' _cell_volume [104.8275] _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 [ Zn Zn0 1 0.5000 0.5000 0.7692 1 Hg Hg1 1 0.0000 0.0000 0.5060 1 Br Br2 1 0.0000 0.0000 0.9239 1 Br Br3 1 0.5000 0.5000 0.3009 1 ]
ALEX_PBE
agm005189578
CsKTlPt
data_[Cs1K1Tl1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.8004] _cell_length_b [4.8004] _cell_length_c [9.4153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CsKTlPt] _chemical_formula_sum '[Cs1 K1 Tl1 Pt1]' _cell_volume [187.8982] _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 0.1755 1 K K1 1 0.0000 0.0000 0.6689 1 Tl Tl2 1 0.3333 0.6667 0.8989 1 Pt Pt3 1 0.6667 0.3333 0.9057 1 ]
ALEX_PBE
agm002310605
Cs2Ru3
data_[Cs4Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0535] _cell_length_b [5.0720] _cell_length_c [18.9708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cs2Ru3] _chemical_formula_sum '[Cs4 Ru6]' _cell_volume [390.0319] _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 0.0000 0.5000 0.1442 1 Ru Ru1 4 0.0000 0.2268 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003654051
VPd5Se4
data_[V2Pd10Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.9716] _cell_length_b [8.2552] _cell_length_c [6.7732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [VPd5Se4] _chemical_formula_sum '[V2 Pd10 Se8]' _cell_volume [389.8104] _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 [ V V0 2 0.0000 0.0000 0.7411 1 Pd Pd1 8 0.2100 0.2373 0.2852 1 Pd Pd2 2 0.0000 0.5000 0.8067 1 Se Se3 4 0.0000 0.2255 0.9655 1 Se Se4 4 0.2360 0.5000 0.4740 1 ]
ALEX_PBE
agm005522443
MnCr3
data_[Mn4Cr12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.7321] _cell_length_b [8.2203] _cell_length_c [4.7444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnCr3] _chemical_formula_sum '[Mn4 Cr12]' _cell_volume [184.5543] _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 0.0177 0.7500 0.8113 1 Cr Cr1 8 0.2494 0.5025 0.9285 1 Cr Cr2 4 0.0111 0.7500 0.2959 1 ]
ALEX_PBE
agm004815083
Th4SiSb2P
data_[Th4Si1Sb2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4466] _cell_length_b [4.3103] _cell_length_c [7.6983] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8976] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Th4SiSb2P] _chemical_formula_sum '[Th4 Si1 Sb2 P1]' _cell_volume [233.7725] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.2379 0.0000 0.7190 1 Th Th1 2 0.2581 0.5000 0.2787 1 Si Si2 1 0.5000 0.0000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 Sb Sb4 1 0.5000 0.5000 0.0000 1 P P5 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003674850
La(PrEr)5
data_[La1Pr5Er5] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.1582] _cell_length_b [6.1582] _cell_length_c [11.9227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [La(PrEr)5] _chemical_formula_sum '[La1 Pr5 Er5]' _cell_volume [391.5795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.3333 0.6667 0.0000 1 Pr Pr1 2 0.3333 0.6667 0.3198 1 Pr Pr2 2 0.6667 0.3333 0.1566 1 Pr Pr3 1 0.0000 0.0000 0.0000 1 Er Er4 3 0.3319 0.1659 0.5000 1 Er Er5 2 0.0000 0.0000 0.2664 1 ]
ALEX_PBE
agm003660479
Ho5ZnPb4
data_[Ho10Zn2Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [9.7021] _cell_length_b [9.7021] _cell_length_c [6.2737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Ho5ZnPb4] _chemical_formula_sum '[Ho10 Zn2 Pb8]' _cell_volume [590.5503] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0925 0.6938 0.9687 1 Ho Ho1 2 0.0000 0.0000 0.6410 1 Zn Zn2 2 0.0000 0.0000 0.1383 1 Pb Pb3 8 0.1008 0.7159 0.4640 1 ]
ALEX_SCAN
agm002178906
Cu3PS4
data_[Cu6P2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.1401] _cell_length_b [5.1401] _cell_length_c [10.1231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cu3PS4] _chemical_formula_sum '[Cu6 P2 S8]' _cell_volume [267.4616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.5000 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.0000 0.5000 1 S S3 8 0.2349 0.2349 0.6206 1 ]
ALEX_PBE
agm003842503
Sc2ZnSi
data_[Sc4Zn2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5649] _cell_length_b [4.2878] _cell_length_c [9.6308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sc2ZnSi] _chemical_formula_sum '[Sc4 Zn2 Si2]' _cell_volume [147.2116] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0079 1 Sc Sc1 2 0.0000 0.5000 0.2428 1 Zn Zn2 2 0.0000 0.5000 0.7793 1 Si Si3 2 0.0000 0.0000 0.4700 1 ]
ALEX_PBE
agm005901201
Sm5Ho2In
data_[Sm10Ho4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9623] _cell_length_b [4.9623] _cell_length_c [20.3131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm5Ho2In] _chemical_formula_sum '[Sm10 Ho4 In2]' _cell_volume [500.2042] _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 8 0.0000 0.5000 0.1230 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.0000 0.0000 0.2520 1 In In3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002844859
LiCu2C
data_[Li4Cu8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.6948] _cell_length_b [4.6948] _cell_length_c [11.6771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LiCu2C] _chemical_formula_sum '[Li4 Cu8 C4]' _cell_volume [257.3752] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.0000 0.2500 0.1250 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003301754
Tb2Cu15Rh2
data_[Tb6Cu45Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6194] _cell_length_b [8.6194] _cell_length_c [12.4456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2Cu15Rh2] _chemical_formula_sum '[Tb6 Cu45 Rh6]' _cell_volume [800.7599] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.3331 1 Cu Cu1 18 0.0000 0.2931 0.0000 1 Cu Cu2 18 0.0034 0.5017 0.1500 1 Cu Cu3 9 0.0000 0.5000 0.5000 1 Rh Rh4 6 0.0000 0.0000 0.1054 1 ]
ALEX_PBE
agm001504542
Cs2FeCuO
data_[Cs2Fe1Cu1O1] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.8034] _cell_length_b [6.8034] _cell_length_c [3.6841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2FeCuO] _chemical_formula_sum '[Cs2 Fe1 Cu1 O1]' _cell_volume [170.5252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005058579
Pm4HgPbN
data_[Pm16Hg4Pb4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.9304] _cell_length_b [16.1451] _cell_length_c [6.9318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm4HgPbN] _chemical_formula_sum '[Pm16 Hg4 Pb4 N4]' _cell_volume [775.6173] _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 8 0.2500 0.2500 0.0000 1 Pm Pm1 4 0.0000 0.0797 0.7500 1 Pm Pm2 4 0.0000 0.4111 0.7500 1 Hg Hg3 4 0.0000 0.1155 0.2500 1 Pb Pb4 4 0.0000 0.3910 0.2500 1 N N5 4 0.0000 0.2533 0.7500 1 ]
JARVIS-DFT
JVASP-156808
HfTiMn2
data_[Hf4Ti4Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1183] _cell_length_b [6.1183] _cell_length_c [6.1183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfTiMn2] _chemical_formula_sum '[Hf4 Ti4 Mn8]' _cell_volume [229.0283] _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 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Mn Mn2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003889955
Tc2AsRu
data_[Tc4As2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9552] _cell_length_b [4.4064] _cell_length_c [8.8211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tc2AsRu] _chemical_formula_sum '[Tc4 As2 Ru2]' _cell_volume [114.8648] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0018 1 Tc Tc1 2 0.0000 0.5000 0.7745 1 As As2 2 0.0000 0.0000 0.5013 1 Ru Ru3 2 0.0000 0.5000 0.2224 1 ]
ALEX_SCAN
agm002675371
Hf2FeAu
data_[Hf8Fe4Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4924] _cell_length_b [6.4924] _cell_length_c [6.4924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf2FeAu] _chemical_formula_sum '[Hf8 Fe4 Au4]' _cell_volume [273.6687] _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 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004559129
Cs2Na(SnS2)2
data_[Cs4Na2Sn4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4998] _cell_length_b [5.2353] _cell_length_c [7.5551] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Na(SnS2)2] _chemical_formula_sum '[Cs4 Na2 Sn4 S8]' _cell_volume [560.3679] _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 0.1343 0.0000 0.5707 1 Na Na1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1511 0.5000 0.0484 1 S S3 4 0.0195 0.5000 0.7719 1 S S4 4 0.1944 0.0000 0.1343 1 ]
ALEX_PBE
agm001557097
LaYHfS2
data_[La1Y1Hf1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3129] _cell_length_b [5.3129] _cell_length_c [6.2288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaYHfS2] _chemical_formula_sum '[La1 Y1 Hf1 S2]' _cell_volume [175.8215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Hf Hf2 1 0.5000 0.5000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1504702
SrPdPt2
data_[Sr9Pd9Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4859] _cell_length_b [5.4859] _cell_length_c [27.1543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrPdPt2] _chemical_formula_sum '[Sr9 Pd9 Pt18]' _cell_volume [707.7234] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.1409 1 Sr Sr1 3 0.0000 0.0000 0.0000 1 Pd Pd2 6 0.0000 0.0000 0.3323 1 Pd Pd3 3 -0.0000 -0.0000 0.5000 1 Pt Pt4 18 0.0014 0.5007 0.9168 1 ]
ALEX_PBE
agm002756049
Sc2BeS
data_[Sc6Be3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4467] _cell_length_b [3.4467] _cell_length_c [25.3568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2BeS] _chemical_formula_sum '[Sc6 Be3 S3]' _cell_volume [260.8749] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.8934 1 Be Be1 3 0.0000 0.0000 0.0000 1 S S2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002926129
Tl(PtI)2
data_[Tl2Pt4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9145] _cell_length_b [3.9145] _cell_length_c [17.4476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl(PtI)2] _chemical_formula_sum '[Tl2 Pt4 I4]' _cell_volume [267.3582] _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 [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.5000 0.2500 1 I I2 4 0.0000 0.0000 0.3744 1 ]
ALEX_PBE
agm002937988
Pd(SO)2
data_[Pd2S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4775] _cell_length_b [3.4775] _cell_length_c [10.0952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pd(SO)2] _chemical_formula_sum '[Pd2 S4 O4]' _cell_volume [122.0830] _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 [ Pd Pd0 2 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.3712 1 O O2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm003954308
CdInCl2
data_[Cd2In2Cl4] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1338] _cell_length_b [4.1338] _cell_length_c [11.5684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CdInCl2] _chemical_formula_sum '[Cd2 In2 Cl4]' _cell_volume [197.6886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.5000 0.7500 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004029413
ScAsP2
data_[Sc2As2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4575] _cell_length_b [3.5799] _cell_length_c [4.1235] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5347] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScAsP2] _chemical_formula_sum '[Sc2 As2 P4]' _cell_volume [152.2378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.5000 1 As As1 2 0.0000 0.0000 0.0000 1 P P2 4 0.2396 0.0000 0.3208 1 ]
ALEX_PBE
agm004572575
Cs2Cu2SnBr6
data_[Cs4Cu4Sn2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8656] _cell_length_b [8.0429] _cell_length_c [8.3004] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Cu2SnBr6] _chemical_formula_sum '[Cs4 Cu4 Sn2 Br12]' _cell_volume [793.1866] _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 0.2331 0.5000 0.7207 1 Cu Cu1 4 0.0495 0.0000 0.6898 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Br Br3 8 0.0363 0.2517 0.2947 1 Br Br4 4 0.2495 0.0000 0.8131 1 ]
ALEX_PBE
agm003935583
TaCrMo2
data_[Ta3Cr3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9755] _cell_length_b [2.9755] _cell_length_c [24.7835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TaCrMo2] _chemical_formula_sum '[Ta3 Cr3 Mo6]' _cell_volume [190.0232] _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 [ Ta Ta0 3 0.0000 0.0000 0.4957 1 Cr Cr1 3 0.0000 0.0000 0.7477 1 Mo Mo2 3 0.0000 0.0000 0.0040 1 Mo Mo3 3 0.0000 0.0000 0.2527 1 ]
ALEX_PBE
agm003455325
Nd(Ga2Ir)2
data_[Nd2Ga8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.5195] _cell_length_b [7.5195] _cell_length_c [5.6469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd(Ga2Ir)2] _chemical_formula_sum '[Nd2 Ga8 Ir4]' _cell_volume [319.2971] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.0000 0.2415 0.5000 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001474400
NbSbW2Cl
data_[Nb1Sb1W2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9085] _cell_length_b [4.9085] _cell_length_c [5.3456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbSbW2Cl] _chemical_formula_sum '[Nb1 Sb1 W2 Cl1]' _cell_volume [128.7956] _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 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006132534
Ho4UBi5
data_[Ho8U2Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 U 1.3800 1.7500 0.9913 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.9960] _cell_length_b [9.9960] _cell_length_c [6.3294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ho4UBi5] _chemical_formula_sum '[Ho8 U2 Bi10]' _cell_volume [632.4329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.1006 0.3004 0.5000 1 U U1 2 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.0999 0.3013 0.0000 1 Bi Bi3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001586033
LiTl2InO
data_[Li1Tl2In1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7671] _cell_length_b [5.7671] _cell_length_c [3.4572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTl2InO] _chemical_formula_sum '[Li1 Tl2 In1 O1]' _cell_volume [114.9842] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006039376
Cu5Pd4Rh
data_[Cu10Pd8Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4344] _cell_length_b [3.6072] _cell_length_c [7.7714] _cell_angle_alpha [90.0000] _cell_angle_beta [124.1865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu5Pd4Rh] _chemical_formula_sum '[Cu10 Pd8 Rh2]' _cell_volume [311.5342] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.1670 0.0000 0.6610 1 Cu Cu1 4 0.1726 0.0000 0.1713 1 Cu Cu2 2 0.0000 0.5000 0.5000 1 Pd Pd3 4 0.0228 0.0000 0.7694 1 Pd Pd4 4 0.1610 0.5000 0.4115 1 Rh Rh5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004431131
Sb2RhBr
data_[Sb4Rh2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8810] _cell_length_b [7.8644] _cell_length_c [3.1700] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8968] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sb2RhBr] _chemical_formula_sum '[Sb4 Rh2 Br2]' _cell_volume [195.7584] _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 [ Sb Sb0 4 0.2500 0.2500 0.0000 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001014636
UAgRu
data_[U4Ag4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9744] _cell_length_b [2.9473] _cell_length_c [14.8582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7296] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [UAgRu] _chemical_formula_sum '[U4 Ag4 Ru4]' _cell_volume [217.8202] _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 [ U U0 4 0.0260 0.5000 0.7283 1 Ag Ag1 4 0.1647 0.0000 0.9174 1 Ru Ru2 4 0.1750 0.5000 0.4228 1 ]
ALEX_PBE
agm002296579
Pu(NiSb)2
data_[Pu1Ni2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2800] _cell_length_b [4.2800] _cell_length_c [6.8692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pu(NiSb)2] _chemical_formula_sum '[Pu1 Ni2 Sb2]' _cell_volume [108.9769] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.3333 0.6667 0.6473 1 Sb Sb2 2 0.3333 0.6667 0.2806 1 ]
ALEX_PBE
agm001779492
TlSb2CI
data_[Tl1Sb2C1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9165] _cell_length_b [4.9165] _cell_length_c [5.3047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlSb2CI] _chemical_formula_sum '[Tl1 Sb2 C1 I1]' _cell_volume [128.2257] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 C C2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001644746
Hf2CrGaH
data_[Hf2Cr1Ga1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5244] _cell_length_b [4.5244] _cell_length_c [3.4784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2CrGaH] _chemical_formula_sum '[Hf2 Cr1 Ga1 H1]' _cell_volume [71.2045] _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 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004297884
KSiRu2
data_[K2Si2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7388] _cell_length_b [5.1138] _cell_length_c [10.2751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KSiRu2] _chemical_formula_sum '[K2 Si2 Ru4]' _cell_volume [143.9120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2451 1 Si Si1 2 0.0000 0.0000 0.4567 1 Ru Ru2 2 0.0000 0.0000 0.0413 1 Ru Ru3 2 0.0000 0.5000 0.7569 1 ]
ALEX_PBE
agm004227569
Al2InFe
data_[Al4In2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9368] _cell_length_b [3.9368] _cell_length_c [8.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Al2InFe] _chemical_formula_sum '[Al4 In2 Fe2]' _cell_volume [124.0379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.7500 1 In In2 2 0.0000 0.0000 0.0000 1 Fe Fe3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm006133934
SmSc5Rh6
data_[Sm2Sc10Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5864] _cell_length_b [6.6895] _cell_length_c [13.7825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SmSc5Rh6] _chemical_formula_sum '[Sm2 Sc10 Rh12]' _cell_volume [422.8546] _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 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.3332 1 Sc Sc2 4 0.0000 0.5000 0.3285 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Rh Rh4 8 0.0000 0.2563 0.1702 1 Rh Rh5 4 0.0000 0.2362 0.5000 1 ]
ALEX_PBE
agm002961259
Be2Ni2Pb
data_[Be4Ni4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5057] _cell_length_b [6.5057] _cell_length_c [2.9667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2Ni2Pb] _chemical_formula_sum '[Be4 Ni4 Pb2]' _cell_volume [125.5625] _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 4 0.1173 0.3827 0.0000 1 Ni Ni1 4 0.1474 0.6474 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001600786
Mn2NbNiRu
data_[Mn2Nb1Ni1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5102] _cell_length_b [4.5102] _cell_length_c [4.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2NbNiRu] _chemical_formula_sum '[Mn2 Nb1 Ni1 Ru1]' _cell_volume [90.2026] _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 Nb Nb1 1 0.5000 0.5000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001105782
Gd3ErH
data_[Gd3Er1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0119] _cell_length_b [5.0119] _cell_length_c [5.0119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Gd3ErH] _chemical_formula_sum '[Gd3 Er1 H1]' _cell_volume [125.8957] _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 [ Gd Gd0 3 0.0000 0.0000 0.5000 1 Er Er1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002032790
ZnPb
data_[Zn2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.4818] _cell_length_b [5.3066] _cell_length_c [5.9175] _cell_angle_alpha [112.2407] _cell_angle_beta [101.9965] _cell_angle_gamma [95.3142] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ZnPb] _chemical_formula_sum '[Zn2 Pb2]' _cell_volume [97.2021] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.1661 0.3966 0.8121 1 Pb Pb1 2 0.3665 0.1508 0.2893 1 ]
ALEX_SCAN
agm001456854
MgCrAs2O
data_[Mg1Cr1As2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5469] _cell_length_b [4.5469] _cell_length_c [3.7902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCrAs2O] _chemical_formula_sum '[Mg1 Cr1 As2 O1]' _cell_volume [78.3610] _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 Cr Cr1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003729128
LaMgGa3
data_[La4Mg4Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3413] _cell_length_b [24.5390] _cell_length_c [4.2789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaMgGa3] _chemical_formula_sum '[La4 Mg4 Ga12]' _cell_volume [455.8365] _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 0.0781 0.2500 1 Mg Mg1 4 0.0000 0.2047 0.7500 1 Ga Ga2 4 0.0000 0.3158 0.7500 1 Ga Ga3 4 0.0000 0.3722 0.2500 1 Ga Ga4 4 0.0000 0.4745 0.2500 1 ]
OQMD
399909
YbPm2Au
data_[Yb4Pm8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Pm 1.1300 1.8500 1.1100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5752] _cell_length_b [7.5752] _cell_length_c [7.5752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbPm2Au] _chemical_formula_sum '[Yb4 Pm8 Au4]' _cell_volume [434.6971] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002441097
CsCaMn3
data_[Cs1Ca1Mn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4585] _cell_length_b [5.4585] _cell_length_c [5.4585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCaMn3] _chemical_formula_sum '[Cs1 Ca1 Mn3]' _cell_volume [162.6370] _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 Ca Ca1 1 0.5000 0.5000 0.5000 1 Mn Mn2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001338523
SmSnHgPb
data_[Sm4Sn4Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6937] _cell_length_b [7.6937] _cell_length_c [7.6937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmSnHgPb] _chemical_formula_sum '[Sm4 Sn4 Hg4 Pb4]' _cell_volume [455.4068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
OQMD
716251
TiBe2Si
data_[Ti4Be8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7478] _cell_length_b [5.7478] _cell_length_c [5.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiBe2Si] _chemical_formula_sum '[Ti4 Be8 Si4]' _cell_volume [189.8934] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.0000 0.5000 1 Be Be2 4 0.2500 0.2500 0.2500 1 Si Si3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005963151
Sr2PuAs2
data_[Sr8Pu4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.1191] _cell_length_b [12.5409] _cell_length_c [6.1981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Sr2PuAs2] _chemical_formula_sum '[Sr8 Pu4 As8]' _cell_volume [631.0957] _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 8 0.1449 0.3528 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.2500 1 As As2 8 0.2461 0.3858 0.0000 1 ]
ALEX_PBE
agm003598016
HfCoCu
data_[Hf4Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7681] _cell_length_b [4.0892] _cell_length_c [5.2389] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9744] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfCoCu] _chemical_formula_sum '[Hf4 Co4 Cu4]' _cell_volume [183.7529] _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 0.1142 0.0000 0.3192 1 Co Co1 4 0.0925 0.5000 0.6857 1 Cu Cu2 4 0.2246 0.0000 0.8674 1 ]
ALEX_PBE
agm005404556
Pu(FeGe)3
data_[Pu2Fe6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.4983] _cell_length_b [6.4983] _cell_length_c [6.4983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Pu(FeGe)3] _chemical_formula_sum '[Pu2 Fe6 Ge6]' _cell_volume [274.4116] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Fe Fe1 6 0.0000 0.5000 0.2500 1 Ge Ge2 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm004644844
Li3Nd(TmTe3)2
data_[Li6Nd2Tm4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5459] _cell_length_b [13.0709] _cell_length_c [7.4970] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6381] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Nd(TmTe3)2] _chemical_formula_sum '[Li6 Nd2 Tm4 Te12]' _cell_volume [696.4365] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1646 0.5000 1 Li Li1 2 0.0000 0.5000 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.0000 0.3331 0.0000 1 Te Te4 8 0.2428 0.3281 0.7447 1 Te Te5 4 0.2415 0.5000 0.2563 1 ]
ALEX_PBE
agm002573476
InAgPd3
data_[In1Ag1Pd3] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9304] _cell_length_b [4.9304] _cell_length_c [4.9304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InAgPd3] _chemical_formula_sum '[In1 Ag1 Pd3]' _cell_volume [119.8503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006126076
K4CrO5
data_[K8Cr2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [8.0254] _cell_length_b [8.0254] _cell_length_c [5.5096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [K4CrO5] _chemical_formula_sum '[K8 Cr2 O10]' _cell_volume [354.8567] _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 8 0.1083 0.7058 0.5152 1 Cr Cr1 2 0.0000 0.0000 0.0727 1 O O2 8 0.0652 0.7883 0.9991 1 O O3 2 0.0000 0.0000 0.3804 1 ]
ALEX_PBE
agm004981475
La2Nd6ErTm
data_[La8Nd24Er4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1948] _cell_length_b [15.2736] _cell_length_c [10.0942] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3202] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La2Nd6ErTm] _chemical_formula_sum '[La8 Nd24 Er4 Tm4]' _cell_volume [1394.6555] _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 0.2424 0.0487 0.0414 1 Nd Nd1 8 0.0661 0.1899 0.4437 1 Nd Nd2 8 0.1042 0.3986 0.6213 1 Nd Nd3 8 0.1999 0.2178 0.8102 1 Er Er4 4 0.0000 0.0129 0.7500 1 Tm Tm5 4 0.0000 0.4049 0.2500 1 ]
OQMD
770235
NbCoMoPb
data_[Nb4Co4Mo4Pb4] 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 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4582] _cell_length_b [6.4582] _cell_length_c [6.4582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbCoMoPb] _chemical_formula_sum '[Nb4 Co4 Mo4 Pb4]' _cell_volume [269.3568] _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 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001946339
PrCoH2
data_[Pr3Co3H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0684] _cell_length_b [4.0684] _cell_length_c [11.3665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrCoH2] _chemical_formula_sum '[Pr3 Co3 H6]' _cell_volume [162.9350] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 -0.0000 -0.0000 0.5000 1 Co Co1 3 0.0000 0.0000 0.0000 1 H H2 6 0.0000 0.0000 0.1377 1 ]
ALEX_PBE
agm001154249
Lu2InBi
data_[Lu2In1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9566] _cell_length_b [3.9566] _cell_length_c [6.8689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Lu2InBi] _chemical_formula_sum '[Lu2 In1 Bi1]' _cell_volume [107.5311] _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 [ Lu Lu0 2 0.5000 0.5000 0.2502 1 In In1 1 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1632830
ErLuTeC
data_[Er2Lu2Te2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7695] _cell_length_b [3.7695] _cell_length_c [13.7948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ErLuTeC] _chemical_formula_sum '[Er2 Lu2 Te2 C2]' _cell_volume [169.7532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.3333 0.6667 0.0936 1 Lu Lu1 2 0.3333 0.6667 0.4092 1 Te Te2 2 0.3333 0.6667 0.7469 1 C C3 1 0.0000 0.0000 0.0000 1 C C4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001533376
TaBeGe2P
data_[Ta1Be1Ge2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6618] _cell_length_b [4.6618] _cell_length_c [4.6851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaBeGe2P] _chemical_formula_sum '[Ta1 Be1 Ge2 P1]' _cell_volume [101.8172] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 P P3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003627672
Th2PSe
data_[Th6P3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1372] _cell_length_b [4.1372] _cell_length_c [20.8564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2PSe] _chemical_formula_sum '[Th6 P3 Se3]' _cell_volume [309.1538] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.2568 1 P P1 3 -0.0000 -0.0000 0.0000 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm006123019
Nd5Sm4Al
data_[Nd5Sm4Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6589] _cell_length_b [3.6589] _cell_length_c [24.6200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd5Sm4Al] _chemical_formula_sum '[Nd5 Sm4 Al1]' _cell_volume [329.5942] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.5000 0.5000 0.0781 1 Nd Nd1 2 0.5000 0.5000 0.2896 1 Nd Nd2 1 0.5000 0.5000 0.5000 1 Sm Sm3 2 0.0000 0.0000 0.1856 1 Sm Sm4 2 0.0000 0.0000 0.3954 1 Al Al5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003447501
Cu(AgI2)2
data_[Cu2Ag4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5077] _cell_length_b [4.2859] _cell_length_c [7.5657] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5734] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu(AgI2)2] _chemical_formula_sum '[Cu2 Ag4 I8]' _cell_volume [437.4708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2233 0.5000 0.7202 1 I I2 4 0.1051 0.0000 0.7913 1 I I3 4 0.1363 0.5000 0.2751 1 ]
ALEX_PBE
agm003349487
Ba2(GePd2)3
data_[Ba2Ge3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7891] _cell_length_b [7.7891] _cell_length_c [4.4618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ba2(GePd2)3] _chemical_formula_sum '[Ba2 Ge3 Pd6]' _cell_volume [234.4287] _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 0.3333 0.6667 0.0000 1 Ge Ge1 3 0.0000 0.3514 0.5000 1 Pd Pd2 3 0.0000 0.2016 0.0000 1 Pd Pd3 3 0.0000 0.6975 0.5000 1 ]
OQMD
1492653
SmEr2(CuGe)4
data_[Sm2Er4Cu8Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1772] _cell_length_b [6.7086] _cell_length_c [13.9154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SmEr2(CuGe)4] _chemical_formula_sum '[Sm2 Er4 Cu8 Ge8]' _cell_volume [389.9571] _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 0.0000 0.0000 1 Er Er1 4 0.0000 0.5000 0.1297 1 Cu Cu2 8 0.0000 0.3092 0.3299 1 Ge Ge3 4 0.0000 0.0000 0.2182 1 Ge Ge4 4 0.0000 0.1886 0.5000 1 ]
ALEX_PBE
agm004524854
Ac2Cd4InAu3
data_[Ac2Cd4In1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5120] _cell_length_b [4.5120] _cell_length_c [12.6647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2Cd4InAu3] _chemical_formula_sum '[Ac2 Cd4 In1 Au3]' _cell_volume [257.8354] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.7420 1 Cd Cd1 2 0.0000 0.5000 0.1390 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 In In4 1 0.0000 0.0000 0.0000 1 Au Au5 2 0.0000 0.5000 0.3563 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005909290
Sm(TlPd4)3
data_[Sm1Tl3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1049] _cell_length_b [4.1049] _cell_length_c [16.4679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm(TlPd4)3] _chemical_formula_sum '[Sm1 Tl3 Pd12]' _cell_volume [277.4938] _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 1 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.2546 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.5000 0.1289 1 Pd Pd4 4 0.0000 0.5000 0.3766 1 Pd Pd5 2 0.5000 0.5000 0.2511 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004713924
Cs4Ac3CrO8
data_[Cs8Ac6Cr2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7834] _cell_length_b [7.3296] _cell_length_c [8.0116] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs4Ac3CrO8] _chemical_formula_sum '[Cs8 Ac6 Cr2 O16]' _cell_volume [714.6892] _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 0.2500 0.2500 0.5000 1 Cs Cs1 2 0.0000 0.0000 0.5000 1 Cs Cs2 2 0.0000 0.5000 0.5000 1 Ac Ac3 4 0.2500 0.2500 0.0000 1 Ac Ac4 2 0.0000 0.5000 0.0000 1 Cr Cr5 2 0.0000 0.0000 0.0000 1 O O6 8 0.0326 0.2008 0.8615 1 O O7 4 0.2076 0.5000 0.1743 1 O O8 4 0.2189 0.5000 0.7771 1 ]
ALEX_PBE
agm005633029
Ac2Tb3Dy8
data_[Ac4Tb6Dy16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2008] _cell_length_b [11.7194] _cell_length_c [6.2369] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8333] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Tb3Dy8] _chemical_formula_sum '[Ac4 Tb6 Dy16]' _cell_volume [882.6037] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2456 0.5000 1 Ac Ac1 4 0.2020 0.5000 0.8555 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Dy Dy3 8 0.1671 0.2535 0.1764 1 Dy Dy4 4 0.0693 0.5000 0.2736 1 Dy Dy5 4 0.1528 0.0000 0.5387 1 ]
ALEX_SCAN
agm002217818
KPrCuSe3
data_[K4Pr4Cu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0898] _cell_length_b [14.3151] _cell_length_c [11.0632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KPrCuSe3] _chemical_formula_sum '[K4 Pr4 Cu4 Se12]' _cell_volume [647.7001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2556 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.4673 0.7500 1 Se Se3 8 0.0000 0.3659 0.5761 1 Se Se4 4 0.0000 0.0650 0.7500 1 ]