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8.78k
ALEX_PBE
agm004086139
LaCd2Cl
data_[La2Cd4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.4364] _cell_length_b [5.3348] _cell_length_c [9.3007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaCd2Cl] _chemical_formula_sum '[La2 Cd4 Cl2]' _cell_volume [220.1212] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7759 1 Cd Cd1 2 0.0000 0.0000 0.0052 1 Cd Cd2 2 0.0000 0.5000 0.2388 1 Cl Cl3 2 0.0000 0.0000 0.4800 1 ]
ALEX_PBE
agm001032468
ZrBiS
data_[Zr8Bi8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.1891] _cell_length_b [8.2254] _cell_length_c [11.3279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [ZrBiS] _chemical_formula_sum '[Zr8 Bi8 S8]' _cell_volume [576.6752] _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 [ Zr Zr0 8 0.2500 0.2500 0.2500 1 Bi Bi1 8 0.0000 0.1798 0.5000 1 S S2 8 0.0000 0.0000 0.1882 1 ]
ALEX_PBE
agm004615591
K3Nd2TmTe6
data_[K6Nd4Tm2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 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 [7.9076] _cell_length_b [13.6997] _cell_length_c [8.6649] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7363] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Nd2TmTe6] _chemical_formula_sum '[K6 Nd4 Tm2 Te12]' _cell_volume [894.0671] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1697 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.3338 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2320 0.1617 0.2113 1 Te Te5 4 0.2479 0.5000 0.2122 1 ]
ALEX_SCAN
agm002268178
TmCu2Pd
data_[Tm4Cu8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2196] _cell_length_b [9.4321] _cell_length_c [6.4251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmCu2Pd] _chemical_formula_sum '[Tm4 Cu8 Pd4]' _cell_volume [255.7194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0866 0.7500 1 Cu Cu1 8 0.0000 0.3792 0.5604 1 Pd Pd2 4 0.0000 0.2072 0.2500 1 ]
ALEX_PBE
agm006056284
La2PmBr4
data_[La8Pm4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.4246] _cell_length_b [4.1385] _cell_length_c [13.0754] _cell_angle_alpha [90.0000] _cell_angle_beta [125.9650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2PmBr4] _chemical_formula_sum '[La8 Pm4 Br16]' _cell_volume [938.3498] _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 0.1681 0.5000 0.8272 1 La La1 4 0.2318 0.0000 0.6385 1 Pm Pm2 4 0.1086 0.0000 0.0803 1 Br Br3 4 0.0537 0.0000 0.7986 1 Br Br4 4 0.1052 0.5000 0.5530 1 Br Br5 4 0.1559 0.0000 0.3467 1 Br Br6 4 0.2087 0.5000 0.0896 1 ]
ALEX_PBE
agm002970803
Tl2CoGe2
data_[Tl4Co2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2848] _cell_length_b [6.2848] _cell_length_c [5.5524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tl2CoGe2] _chemical_formula_sum '[Tl4 Co2 Ge4]' _cell_volume [219.3137] _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 4 0.1865 0.6865 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1647 0.3353 0.0000 1 ]
ALEX_PBE
agm002965117
Ca2CuAs2
data_[Ca4Cu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0047] _cell_length_b [7.0047] _cell_length_c [4.3987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2CuAs2] _chemical_formula_sum '[Ca4 Cu2 As4]' _cell_volume [215.8281] _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 0.1744 0.6744 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1333 0.3667 0.0000 1 ]
ALEX_PBE
agm001483878
LaZr2GeRu
data_[La1Zr2Ge1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1261] _cell_length_b [5.1261] _cell_length_c [5.1780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaZr2GeRu] _chemical_formula_sum '[La1 Zr2 Ge1 Ru1]' _cell_volume [136.0607] _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 Zr Zr1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004899095
AcGa2PtO8
data_[Ac1Ga2Pt1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.5146] _cell_length_b [4.6113] _cell_length_c [7.5307] _cell_angle_alpha [94.1181] _cell_angle_beta [90.2899] _cell_angle_gamma [92.1434] _symmetry_Int_Tables_number [2] _chemical_formula_structural [AcGa2PtO8] _chemical_formula_sum '[Ac1 Ga2 Pt1 O8]' _cell_volume [156.2550] _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 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.4881 0.5184 0.1869 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 O O3 2 0.1941 0.2210 0.2199 1 O O4 2 0.1951 0.1909 0.7942 1 O O5 2 0.3015 0.7056 0.9975 1 O O6 2 0.4851 0.6359 0.4517 1 ]
ALEX_PBE
agm005209079
AcNdGeRh
data_[Ac2Nd2Ge2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.8158] _cell_length_b [4.8158] _cell_length_c [10.3265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcNdGeRh] _chemical_formula_sum '[Ac2 Nd2 Ge2 Rh2]' _cell_volume [239.4928] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.8274 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.1246 1 Rh Rh3 2 0.0000 0.5000 0.3526 1 ]
QE_TB
JQE-576014
Li2Re
data_[Li4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.4006] _cell_length_b [2.4006] _cell_length_c [13.2186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Re] _chemical_formula_sum '[Li4 Re2]' _cell_volume [76.1799] _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 0.3451 1 Re Re1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002768647
LiBSe2
data_[Li3B3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3772] _cell_length_b [3.3772] _cell_length_c [22.0484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiBSe2] _chemical_formula_sum '[Li3 B3 Se6]' _cell_volume [217.7847] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 B B1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.1095 1 ]
ALEX_PBE
agm002950259
Y(OsPb)2
data_[Y2Os4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6914] _cell_length_b [4.6914] _cell_length_c [10.5851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y(OsPb)2] _chemical_formula_sum '[Y2 Os4 Pb4]' _cell_volume [232.9658] _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 2 0.0000 0.0000 0.0000 1 Os Os1 4 0.0000 0.0000 0.3901 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005530313
Pm2Ir3
data_[Pm4Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5416] _cell_length_b [5.4131] _cell_length_c [8.6147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm2Ir3] _chemical_formula_sum '[Pm4 Ir6]' _cell_volume [211.7847] _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 0.0000 0.5000 0.2994 1 Ir Ir1 4 0.0000 0.2402 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002049701
Si2PC
data_[Si6P3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9518] _cell_length_b [2.9518] _cell_length_c [22.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Si2PC] _chemical_formula_sum '[Si6 P3 C3]' _cell_volume [173.4935] _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 [ Si Si0 3 0.0000 0.0000 0.0789 1 Si Si1 3 0.0000 0.0000 0.3005 1 P P2 3 0.0000 0.0000 0.1997 1 C C3 3 0.0000 0.0000 0.9953 1 ]
ALEX_PBE
agm003998432
Tl2AgIr
data_[Tl2Ag1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0382] _cell_length_b [5.0382] _cell_length_c [3.1721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2AgIr] _chemical_formula_sum '[Tl2 Ag1 Ir1]' _cell_volume [80.5172] _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 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001586642
CsZn2SiPd
data_[Cs1Zn2Si1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2816] _cell_length_b [6.2816] _cell_length_c [6.1978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZn2SiPd] _chemical_formula_sum '[Cs1 Zn2 Si1 Pd1]' _cell_volume [244.5519] _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 Zn Zn1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005738394
PmPu2Ir
data_[Pm8Pu16Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.7644] _cell_length_b [9.5666] _cell_length_c [5.9437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PmPu2Ir] _chemical_formula_sum '[Pm8 Pu16 Ir8]' _cell_volume [839.5214] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1076 0.7500 0.2414 1 Pm Pm1 4 0.1432 0.2500 0.9764 1 Pu Pu2 8 0.0366 0.5564 0.7446 1 Pu Pu3 8 0.2133 0.0584 0.4619 1 Ir Ir4 4 0.0704 0.2500 0.4950 1 Ir Ir5 4 0.1788 0.7500 0.7324 1 ]
ALEX_PBE
agm005759071
H2WBr6
data_[H8W4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.1300] _cell_length_b [13.0780] _cell_length_c [6.5328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4951] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H2WBr6] _chemical_formula_sum '[H8 W4 Br24]' _cell_volume [1292.5986] _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 [ H H0 8 0.1324 0.4780 0.4430 1 W W1 4 0.0000 0.0836 0.2500 1 Br Br2 8 0.0917 0.0679 0.5860 1 Br Br3 8 0.1058 0.2065 0.1142 1 Br Br4 8 0.1328 0.4124 0.6226 1 ]
ALEX_PBE
agm004677629
Ho3CdP2Rh9
data_[Ho3Cd1P2Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0167] _cell_length_b [6.0167] _cell_length_c [9.5981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ho3CdP2Rh9] _chemical_formula_sum '[Ho3 Cd1 P2 Rh9]' _cell_volume [300.9097] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.7372 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 P P3 2 0.3333 0.6667 0.1572 1 Rh Rh4 6 0.1474 0.2949 0.2575 1 Rh Rh5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005046424
SrTlPd3Pb
data_[Sr4Tl4Pd12Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.8989] _cell_length_b [12.9223] _cell_length_c [6.5350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrTlPd3Pb] _chemical_formula_sum '[Sr4 Tl4 Pd12 Pb4]' _cell_volume [582.5966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1812 0.2500 1 Tl Tl1 4 0.0000 0.4301 0.2500 1 Pd Pd2 8 0.2089 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.3515 0.7500 1 Pb Pb4 4 0.0000 0.1384 0.7500 1 ]
MP
mp-1197495
HfO3F4
data_[Hf4O12F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7903] _cell_length_b [10.0310] _cell_length_c [7.0482] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2439] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [HfO3F4] _chemical_formula_sum '[Hf4 O12 F16]' _cell_volume [467.3059] _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 0.2637 0.5345 0.5520 1 O O1 4 0.1958 0.7445 0.0069 1 O O2 4 0.2311 0.1543 0.2349 1 O O3 4 0.2509 0.1652 0.5689 1 F F4 4 0.0180 0.0942 0.8983 1 F F5 4 0.1916 0.6047 0.2780 1 F F6 4 0.3882 0.5851 0.8203 1 F F7 4 0.4469 0.1136 0.9772 1 ]
OQMD
1061292
CeEuNO
data_[Ce2Eu2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Eu 1.2000 1.8500 1.1985 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.1336] _cell_length_b [4.3809] _cell_length_c [6.9620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CeEuNO] _chemical_formula_sum '[Ce2 Eu2 N2 O2]' _cell_volume [156.5754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.2500 0.0000 0.1785 1 Eu Eu1 2 0.2500 0.5000 0.6724 1 N N2 2 0.2500 0.0000 0.8392 1 O O3 2 0.2500 0.5000 0.3305 1 ]
ALEX_PBE
agm003291494
Dy7Al3
data_[Dy14Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.2951] _cell_length_b [10.2951] _cell_length_c [6.1892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Dy7Al3] _chemical_formula_sum '[Dy14 Al6]' _cell_volume [568.1056] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0573 0.5286 0.1630 1 Dy Dy1 6 0.1230 0.2461 0.4074 1 Dy Dy2 2 0.3333 0.6667 0.5955 1 Al Al3 6 0.1942 0.3885 0.8671 1 ]
ALEX_PBE
agm004617131
Pr3Dy2PuTe6
data_[Pr6Dy4Pu2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4976] _cell_length_b [4.4148] _cell_length_c [8.9846] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3Dy2PuTe6] _chemical_formula_sum '[Pr6 Dy4 Pu2 Te12]' _cell_volume [749.9770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1652 0.0000 0.8336 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Dy Dy2 4 0.1637 0.0000 0.3283 1 Pu Pu3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0028 0.0000 0.2456 1 Te Te5 4 0.1655 0.5000 0.0915 1 Te Te6 4 0.1713 0.5000 0.5747 1 ]
ALEX_PBE
agm003373467
Cd2(PdPt)5
data_[Cd4Pd10Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5754] _cell_length_b [4.7796] _cell_length_c [9.9666] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5875] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd2(PdPt)5] _chemical_formula_sum '[Cd4 Pd10 Pt10]' _cell_volume [391.5038] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0863 0.0000 0.2488 1 Pd Pd1 4 0.0835 0.5000 0.7506 1 Pd Pd2 4 0.1650 0.5000 0.4983 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 Pt Pt4 4 0.1727 0.0000 0.9954 1 Pt Pt5 4 0.2452 0.0000 0.7435 1 Pt Pt6 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002242668
ThTiSi
data_[Th2Ti2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0236] _cell_length_b [4.0236] _cell_length_c [7.7440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThTiSi] _chemical_formula_sum '[Th2 Ti2 Si2]' _cell_volume [125.3734] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.5000 0.6482 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.2237 1 ]
ALEX_PBE
agm004574205
Ac2Nd(PN3)2
data_[Ac2Nd1P2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.9366] _cell_length_b [5.9366] _cell_length_c [6.3112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ac2Nd(PN3)2] _chemical_formula_sum '[Ac2 Nd1 P2 N6]' _cell_volume [192.6299] _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 0.3333 0.6667 0.3290 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.8098 1 N N3 6 0.1108 0.3722 0.7575 1 ]
ALEX_PBE
agm004908899
CsPm(PbBr4)2
data_[Cs1Pm1Pb2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0012] _cell_length_b [9.5679] _cell_length_c [7.3443] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0920] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsPm(PbBr4)2] _chemical_formula_sum '[Cs1 Pm1 Pb2 Br8]' _cell_volume [491.8840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Pm Pm1 1 0.5000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.2508 0.0000 1 Br Br3 4 0.2494 0.2087 0.3424 1 Br Br4 2 0.2315 0.5000 0.8946 1 Br Br5 2 0.2559 0.0000 0.8225 1 ]
ALEX_PBE
agm001180170
HoPuMo4
data_[Ho4Pu4Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7587] _cell_length_b [7.7587] _cell_length_c [7.7587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoPuMo4] _chemical_formula_sum '[Ho4 Pu4 Mo16]' _cell_volume [467.0607] _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 [ Ho Ho0 4 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Mo Mo2 16 0.1252 0.3748 0.3748 1 ]
ALEX_PBE
agm002597506
HgW3Se
data_[Hg1W3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6250] _cell_length_b [4.6250] _cell_length_c [4.6250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgW3Se] _chemical_formula_sum '[Hg1 W3 Se1]' _cell_volume [98.9336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1 W W1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002618285
V3ReMo
data_[V3Re1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4336] _cell_length_b [4.4336] _cell_length_c [4.4336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [V3ReMo] _chemical_formula_sum '[V3 Re1 Mo1]' _cell_volume [87.1488] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 3 0.0000 0.5000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004122056
KFe3
data_[K1Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7595] _cell_length_b [4.0591] _cell_length_c [7.1226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [KFe3] _chemical_formula_sum '[K1 Fe3]' _cell_volume [79.7827] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.2890 1 Fe Fe1 1 0.0000 0.0000 0.9076 1 Fe Fe2 1 0.5000 0.0000 0.6409 1 Fe Fe3 1 0.5000 0.5000 0.8292 1 ]
ALEX_PBE
agm003486503
Li6TlAu2
data_[Li6Tl1Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.7073] _cell_length_b [7.7073] _cell_length_c [2.8674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Li6TlAu2] _chemical_formula_sum '[Li6 Tl1 Au2]' _cell_volume [147.5103] _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 6 0.0000 0.3416 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Au Au2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001499891
MnNiRu2S
data_[Mn1Ni1Ru2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4056] _cell_length_b [4.4056] _cell_length_c [4.2258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnNiRu2S] _chemical_formula_sum '[Mn1 Ni1 Ru2 S1]' _cell_volume [82.0199] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002799634
Be2CrOs
data_[Be8Cr4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.4146] _cell_length_b [3.4146] _cell_length_c [16.5324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Be2CrOs] _chemical_formula_sum '[Be8 Cr4 Os4]' _cell_volume [192.7578] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 8 0.2484 0.2500 0.1250 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002175922
Nb2MoO8
data_[Nb2Mo1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8601] _cell_length_b [3.9760] _cell_length_c [10.3386] _cell_angle_alpha [89.5782] _cell_angle_beta [79.2568] _cell_angle_gamma [89.9145] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Nb2MoO8] _chemical_formula_sum '[Nb2 Mo1 O8]' _cell_volume [155.8863] _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 0.1639 0.0469 0.6323 1 Nb Nb1 1 0.7961 0.9268 0.3677 1 Mo Mo2 1 0.0750 0.0727 0.0005 1 O O3 1 0.0378 0.5039 0.0003 1 O O4 1 0.0854 0.9958 0.8196 1 O O5 1 0.1621 0.5030 0.6306 1 O O6 1 0.2707 0.9821 0.4182 1 O O7 1 0.5214 0.0181 0.0002 1 O O8 1 0.6893 0.9923 0.5814 1 O O9 1 0.7927 0.4713 0.3685 1 O O10 1 0.9055 0.9870 0.1807 1 ]
ALEX_PBE
agm003695927
Pa(GaNi)6
data_[Pa2Ga12Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9959] _cell_length_b [8.3575] _cell_length_c [8.6874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pa(GaNi)6] _chemical_formula_sum '[Pa2 Ga12 Ni12]' _cell_volume [362.7219] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3481 1 Ga Ga2 4 0.0000 0.3459 0.0000 1 Ga Ga3 4 0.0000 0.5000 0.3063 1 Ni Ni4 8 0.2500 0.2500 0.2500 1 Ni Ni5 4 0.0000 0.2706 0.5000 1 ]
ALEX_PBE
agm005673985
Na2Zn12Au7
data_[Na2Zn12Au7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.4271] _cell_length_b [10.4271] _cell_length_c [4.1931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Na2Zn12Au7] _chemical_formula_sum '[Na2 Zn12 Au7]' _cell_volume [394.8159] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.7501 1 Zn Zn1 6 0.0414 0.6094 0.2503 1 Zn Zn2 6 0.1158 0.8515 0.7399 1 Au Au3 6 0.1300 0.4136 0.2492 1 Au Au4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004879022
BaNd(AsO4)2
data_[Ba1Nd1As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7737] _cell_length_b [5.7737] _cell_length_c [7.9134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaNd(AsO4)2] _chemical_formula_sum '[Ba1 Nd1 As2 O8]' _cell_volume [228.4564] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Nd Nd1 1 0.0000 0.0000 0.5000 1 As As2 2 0.3333 0.6667 0.7711 1 O O3 6 0.1707 0.3414 0.7031 1 O O4 2 0.3333 0.6667 0.9889 1 ]
ALEX_PBE
agm004820247
ErIn2SnTe4
data_[Er1In2Sn1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8629] _cell_length_b [4.4245] _cell_length_c [7.9996] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0274] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ErIn2SnTe4] _chemical_formula_sum '[Er1 In2 Sn1 Te4]' _cell_volume [263.0957] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.0000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 In In2 1 0.5000 0.5000 0.0000 1 Sn Sn3 1 0.0000 0.5000 0.5000 1 Te Te4 2 0.2607 0.0000 0.7391 1 Te Te5 2 0.2669 0.5000 0.2709 1 ]
ALEX_PBE
agm005740908
Ac3CoAu
data_[Ac12Co4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6120] _cell_length_b [4.2736] _cell_length_c [15.6231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ac3CoAu] _chemical_formula_sum '[Ac12 Co4 Au4]' _cell_volume [641.7667] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0055 0.7500 0.1056 1 Ac Ac1 4 0.1608 0.2500 0.4594 1 Ac Ac2 4 0.1780 0.7500 0.6990 1 Co Co3 4 0.1887 0.2500 0.0421 1 Au Au4 4 0.1087 0.7500 0.3034 1 ]
ALEX_PBE
agm002595346
SbIrSe3
data_[Sb1Ir1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9169] _cell_length_b [4.9169] _cell_length_c [4.9169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SbIrSe3] _chemical_formula_sum '[Sb1 Ir1 Se3]' _cell_volume [118.8692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 Se Se2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003407756
YTm3Sc2
data_[Y4Tm12Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [22.3542] _cell_length_b [3.3664] _cell_length_c [9.8118] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YTm3Sc2] _chemical_formula_sum '[Y4 Tm12 Sc8]' _cell_volume [702.3244] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1835 0.5000 0.0428 1 Tm Tm1 4 0.0596 0.5000 0.4351 1 Tm Tm2 4 0.0687 0.0000 0.7676 1 Tm Tm3 4 0.1970 0.5000 0.7083 1 Sc Sc4 4 0.0700 0.0000 0.1399 1 Sc Sc5 4 0.1920 0.5000 0.3737 1 ]
ALEX_PBE
agm003409079
Tb3Sm2Tm
data_[Tb12Sm8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0613] _cell_length_b [5.6440] _cell_length_c [9.7244] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Sm2Tm] _chemical_formula_sum '[Tb12 Sm8 Tm4]' _cell_volume [769.9606] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0012 0.0000 0.6697 1 Tb Tb1 4 0.1246 0.5000 0.6196 1 Tb Tb2 4 0.2491 0.5000 0.4097 1 Sm Sm3 4 0.0013 0.5000 0.8365 1 Sm Sm4 4 0.2488 0.5000 0.0738 1 Tm Tm5 4 0.1250 0.0000 0.1300 1 ]
OQMD
959246
AlNiW
data_[Al4Ni4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6736] _cell_length_b [5.6736] _cell_length_c [5.6736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlNiW] _chemical_formula_sum '[Al4 Ni4 W4]' _cell_volume [182.6325] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005100952
PaBeFeO6
data_[Pa1Be1Fe1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [4.8230] _cell_length_b [4.8230] _cell_length_c [4.7772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [PaBeFeO6] _chemical_formula_sum '[Pa1 Be1 Fe1 O6]' _cell_volume [96.2369] _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 [ Pa Pa0 1 0.3333 0.6667 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.6667 0.3333 0.5000 1 O O3 6 0.3261 0.0243 0.7193 1 ]
ALEX_PBE
agm005747868
Pd6Pb2Au
data_[Pd12Pb4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7759] _cell_length_b [4.2776] _cell_length_c [8.5905] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1795] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pd6Pb2Au] _chemical_formula_sum '[Pd12 Pb4 Au2]' _cell_volume [315.2281] _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 4 0.0066 0.0000 0.3336 1 Pd Pd1 4 0.1583 0.5000 0.5550 1 Pd Pd2 4 0.1639 0.5000 0.8951 1 Pb Pb3 4 0.1802 0.5000 0.2378 1 Au Au4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001543482
MgIn2MoOs
data_[Mg1In2Mo1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1949] _cell_length_b [5.1949] _cell_length_c [4.8458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgIn2MoOs] _chemical_formula_sum '[Mg1 In2 Mo1 Os1]' _cell_volume [130.7750] _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 In In1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005847924
Na2H7Ir
data_[Na8H28Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7754] _cell_length_b [4.8958] _cell_length_c [9.2332] _cell_angle_alpha [90.0000] _cell_angle_beta [126.8842] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na2H7Ir] _chemical_formula_sum '[Na8 H28 Ir4]' _cell_volume [425.7521] _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 8 0.1162 0.2402 0.5298 1 H H1 8 0.0826 0.2499 0.9743 1 H H2 8 0.0990 0.0098 0.2749 1 H H3 8 0.1515 0.3740 0.8058 1 Ir Ir4 4 0.0000 0.2531 0.7500 1 H H5 4 0.0000 0.4172 0.2500 1 ]
ALEX_PBE
agm003919926
YP2Cl
data_[Y2P4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9201] _cell_length_b [8.5304] _cell_length_c [4.3425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [YP2Cl] _chemical_formula_sum '[Y2 P4 Cl2]' _cell_volume [182.2541] _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 2 0.0000 0.0000 0.0000 1 P P1 4 0.2500 0.2500 0.5000 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005827902
HfInAu6
data_[Hf2In2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3753] _cell_length_b [4.2381] _cell_length_c [8.3600] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7343] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfInAu6] _chemical_formula_sum '[Hf2 In2 Au12]' _cell_volume [299.2271] _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 [ Hf Hf0 2 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0022 0.5000 0.7475 1 Au Au3 4 0.2447 0.5000 0.6174 1 Au Au4 4 0.2448 0.0000 0.8661 1 ]
ALEX_PBE
agm003472402
La2GeTe5
data_[La8Ge4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.3952] _cell_length_b [15.5955] _cell_length_c [13.8622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La2GeTe5] _chemical_formula_sum '[La8 Ge4 Te20]' _cell_volume [1382.5676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.3282 0.5774 1 Ge Ge1 4 0.0000 0.3031 0.2500 1 Te Te2 8 0.0000 0.1893 0.0956 1 Te Te3 8 0.0000 0.4677 0.0961 1 Te Te4 4 0.0000 0.1972 0.7500 1 ]
ALEX_PBE
agm003830501
BeCd2Cu
data_[Be2Cd4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.9016] _cell_length_b [2.9029] _cell_length_c [4.7635] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BeCd2Cu] _chemical_formula_sum '[Be2 Cd4 Cu2]' _cell_volume [126.5533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.2219 0.0000 0.7601 1 Cd Cd1 2 0.2665 0.5000 0.2911 1 Cd Cd2 2 0.4751 0.5000 0.9472 1 Cu Cu3 2 0.0365 0.5000 0.5016 1 ]
ALEX_PBE
agm004626774
Rb2Tl3SnBr6
data_[Rb4Tl6Sn2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 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 [8.1291] _cell_length_b [14.1829] _cell_length_c [8.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [112.8763] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Tl3SnBr6] _chemical_formula_sum '[Rb4 Tl6 Sn2 Br12]' _cell_volume [954.9210] _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 4 0.0000 0.3439 0.0000 1 Tl Tl1 4 0.0000 0.1683 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 Br Br4 8 0.2170 0.1558 0.2352 1 Br Br5 4 0.2490 0.0000 0.7074 1 ]
ALEX_PBE
agm005615572
La2Ce4In3
data_[La4Ce8In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4352] _cell_length_b [5.4260] _cell_length_c [9.5928] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0281] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Ce4In3] _chemical_formula_sum '[La4 Ce8 In6]' _cell_volume [487.3992] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1586 0.5000 0.2712 1 Ce Ce1 4 0.1431 0.5000 0.6068 1 Ce Ce2 4 0.1832 0.5000 0.9450 1 In In3 4 0.0040 0.0000 0.3342 1 In In4 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1018053
InCu
data_[In2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1776] _cell_length_b [4.1776] _cell_length_c [5.0840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [InCu] _chemical_formula_sum '[In2 Cu2]' _cell_volume [76.8396] _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 [ In In0 2 0.3333 0.6667 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003865588
BeIn
data_[Be4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6993] _cell_length_b [2.8779] _cell_length_c [4.2081] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1338] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeIn] _chemical_formula_sum '[Be4 In4]' _cell_volume [148.4574] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1864 0.0000 0.5264 1 In In1 4 0.1151 0.5000 0.9607 1 ]
ALEX_SCAN
agm002687701
K2TlTc
data_[K8Tl4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9845] _cell_length_b [7.9845] _cell_length_c [7.9845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2TlTc] _chemical_formula_sum '[K8 Tl4 Tc4]' _cell_volume [509.0283] _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 [ K K0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002393980
Mn3AlCr
data_[Mn3Al1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4773] _cell_length_b [4.4773] _cell_length_c [4.4773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3AlCr] _chemical_formula_sum '[Mn3 Al1 Cr1]' _cell_volume [89.7529] _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 3 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004633210
Sm3Dy6YTh2
data_[Sm6Dy12Y2Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1981] _cell_length_b [10.7269] _cell_length_c [11.8033] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Dy6YTh2] _chemical_formula_sum '[Sm6 Dy12 Y2 Th4]' _cell_volume [772.5948] _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 0.0000 0.1664 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Dy Dy2 8 0.2486 0.3311 0.7537 1 Dy Dy3 4 0.2446 0.5000 0.2467 1 Y Y4 2 0.0000 0.0000 0.0000 1 Th Th5 4 0.0000 0.3334 0.0000 1 ]
ALEX_PBE
agm001446515
KNaBeTl2
data_[K1Na1Be1Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7863] _cell_length_b [5.7863] _cell_length_c [5.2187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaBeTl2] _chemical_formula_sum '[K1 Na1 Be1 Tl2]' _cell_volume [174.7308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.0000 1 Be Be2 1 0.0000 0.0000 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004802507
BaLi2ZnIn4
data_[Ba3Li6Zn3In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7981] _cell_length_b [4.7981] _cell_length_c [31.0996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaLi2ZnIn4] _chemical_formula_sum '[Ba3 Li6 Zn3 In12]' _cell_volume [620.0380] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Li Li1 6 0.0000 0.0000 0.2208 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 In In3 6 0.0000 0.0000 0.1225 1 In In4 6 0.0000 0.0000 0.4076 1 ]
ALEX_PBE
agm005829057
Cs2Tl2Pd
data_[Cs6Tl6Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9247] _cell_length_b [4.9247] _cell_length_c [34.3716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2Tl2Pd] _chemical_formula_sum '[Cs6 Tl6 Pd3]' _cell_volume [721.9114] _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 [ Cs Cs0 6 0.0000 0.0000 0.4287 1 Tl Tl1 6 0.0000 0.0000 0.3123 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001973351
Sm2BiCl
data_[Sm6Bi3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5847] _cell_length_b [3.5847] _cell_length_c [32.1853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2BiCl] _chemical_formula_sum '[Sm6 Bi3 Cl3]' _cell_volume [358.1821] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.0977 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 Cl Cl2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
345014
Ho3O
data_[Ho3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5334] _cell_length_b [4.5334] _cell_length_c [4.5334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ho3O] _chemical_formula_sum '[Ho3 O1]' _cell_volume [93.1667] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.5000 0.5000 1 O O1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001464885
CaTl2MoPb
data_[Ca1Tl2Mo1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8637] _cell_length_b [5.8637] _cell_length_c [5.4382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTl2MoPb] _chemical_formula_sum '[Ca1 Tl2 Mo1 Pb1]' _cell_volume [186.9818] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005440157
Co4SiAg
data_[Co16Si4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7072] _cell_length_b [6.7072] _cell_length_c [6.7072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Co4SiAg] _chemical_formula_sum '[Co16 Si4 Ag4]' _cell_volume [301.7319] _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 [ Co Co0 16 0.1255 0.1255 0.8745 1 Si Si1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004864089
Pm2Nd4ErMg
data_[Pm2Nd4Er1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0832] _cell_length_b [5.0832] _cell_length_c [10.1640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2Nd4ErMg] _chemical_formula_sum '[Pm2 Nd4 Er1 Mg1]' _cell_volume [262.6264] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.5000 0.2479 1 Er Er3 1 0.0000 0.0000 0.5000 1 Mg Mg4 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004818543
YPu2ZrP4
data_[Y1Pu2Zr1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7792] _cell_length_b [3.9293] _cell_length_c [6.8070] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5362] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [YPu2ZrP4] _chemical_formula_sum '[Y1 Pu2 Zr1 P4]' _cell_volume [170.8838] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.5000 0.5000 1 Pu Pu1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.5000 0.5000 0.0000 1 Zr Zr3 1 0.0000 0.0000 0.0000 1 P P4 2 0.2422 0.5000 0.2404 1 P P5 2 0.2474 0.0000 0.7595 1 ]
ALEX_PBE
agm005002392
La2BeCN
data_[La4Be2C2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8048] _cell_length_b [3.4597] _cell_length_c [7.4118] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La2BeCN] _chemical_formula_sum '[La4 Be2 C2 N2]' _cell_volume [168.7354] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2551 0.2500 0.0640 1 La La1 2 0.2870 0.2500 0.5663 1 Be Be2 2 0.0644 0.7500 0.2708 1 C C3 2 0.0555 0.7500 0.7695 1 N N4 2 0.3213 0.7500 0.3320 1 ]
ALEX_PBE
agm005022659
SrP2OsW
data_[Sr2P4Os2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0346] _cell_length_b [4.0346] _cell_length_c [11.9494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrP2OsW] _chemical_formula_sum '[Sr2 P4 Os2 W2]' _cell_volume [194.5100] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.3595 1 Os Os2 2 0.0000 0.5000 0.2500 1 W W3 2 0.0000 0.5000 0.7500 1 ]
OQMD
769960
LuMgZnCo
data_[Lu4Mg4Zn4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5013] _cell_length_b [6.5013] _cell_length_c [6.5013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuMgZnCo] _chemical_formula_sum '[Lu4 Mg4 Zn4 Co4]' _cell_volume [274.7880] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Co Co3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006071977
SrMg7Al5
data_[Sr2Mg14Al10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.6218] _cell_length_b [9.9982] _cell_length_c [10.0584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrMg7Al5] _chemical_formula_sum '[Sr2 Mg14 Al10]' _cell_volume [565.3557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.9945 1 Mg Mg1 4 0.0000 0.1476 0.0019 1 Mg Mg2 4 0.0000 0.2110 0.4996 1 Mg Mg3 2 0.0000 0.0000 0.7222 1 Mg Mg4 2 0.0000 0.5000 0.3519 1 Mg Mg5 2 0.0000 0.5000 0.6479 1 Al Al6 8 0.2498 0.2459 0.2502 1 Al Al7 2 0.0000 0.0000 0.2798 1 ]
ALEX_PBE
agm003556032
SiHg3S4
data_[Si2Hg6S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.6293] _cell_length_b [8.6046] _cell_length_c [6.9460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [SiHg3S4] _chemical_formula_sum '[Si2 Hg6 S8]' _cell_volume [455.9903] _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 [ Si Si0 2 0.0000 0.7206 0.5010 1 Hg Hg1 4 0.1902 0.6453 0.0383 1 Hg Hg2 2 0.0000 0.3661 0.9538 1 S S3 4 0.2253 0.8108 0.3491 1 S S4 2 0.0000 0.4682 0.4772 1 S S5 2 0.0000 0.8222 0.7780 1 ]
ALEX_PBE
agm002887222
Rb2ScGe
data_[Rb8Sc4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [13.8416] _cell_length_b [13.8416] _cell_length_c [5.2002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2ScGe] _chemical_formula_sum '[Rb8 Sc4 Ge4]' _cell_volume [996.3024] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0612 0.2500 0.1250 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004456509
TaSb
data_[Ta4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.6574] _cell_length_b [5.6574] _cell_length_c [5.6869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [TaSb] _chemical_formula_sum '[Ta4 Sb4]' _cell_volume [182.0175] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1809 0.8191 0.5000 1 Sb Sb1 4 0.2008 0.7992 0.0000 1 ]
OQMD
1459570
PrYB4
data_[Pr2Y2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3264] _cell_length_b [5.7665] _cell_length_c [8.0672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrYB4] _chemical_formula_sum '[Pr2 Y2 B8]' _cell_volume [154.7397] _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 0.0000 1 Y Y1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3336 0.2480 1 ]
ALEX_PBE
agm001316936
YErCoCu
data_[Y4Er4Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7836] _cell_length_b [6.7836] _cell_length_c [6.7836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YErCoCu] _chemical_formula_sum '[Y4 Er4 Co4 Cu4]' _cell_volume [312.1680] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.7500 1 Er Er1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 Cu Cu3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002903939
Zn2AgBr
data_[Zn8Ag4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8716] _cell_length_b [6.8716] _cell_length_c [8.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2AgBr] _chemical_formula_sum '[Zn8 Ag4 Br4]' _cell_volume [412.9948] _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 [ Zn Zn0 8 0.2296 0.2500 0.6250 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
OQMD
758212
Zr2Tl
data_[Zr4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.6048] _cell_length_b [5.6048] _cell_length_c [5.0673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zr2Tl] _chemical_formula_sum '[Zr4 Tl2]' _cell_volume [137.8544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.6413 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Tl Tl2 2 0.3333 0.6667 0.0000 1 ]
OQMD
483014
PrPaZn2
data_[Pr4Pa4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1684] _cell_length_b [7.1684] _cell_length_c [7.1684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrPaZn2] _chemical_formula_sum '[Pr4 Pa4 Zn8]' _cell_volume [368.3591] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Zn Zn2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004151472
K2CaP
data_[K4Ca2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6314] _cell_length_b [4.6314] _cell_length_c [11.4225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2CaP] _chemical_formula_sum '[K4 Ca2 P2]' _cell_volume [245.0083] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2500 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001336580
TmScSnRh
data_[Tm4Sc4Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9648] _cell_length_b [6.9648] _cell_length_c [6.9648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmScSnRh] _chemical_formula_sum '[Tm4 Sc4 Sn4 Rh4]' _cell_volume [337.8577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001455969
RbNbW2I
data_[Rb1Nb1W2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7821] _cell_length_b [4.7821] _cell_length_c [5.6560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNbW2I] _chemical_formula_sum '[Rb1 Nb1 W2 I1]' _cell_volume [129.3460] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005929372
La3ErHg12
data_[La3Er1Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7555] _cell_length_b [4.7555] _cell_length_c [18.7575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La3ErHg12] _chemical_formula_sum '[La3 Er1 Hg12]' _cell_volume [424.1901] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.2416 1 La La1 1 0.0000 0.0000 0.5000 1 Er Er2 1 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.5000 0.1160 1 Hg Hg4 4 0.0000 0.5000 0.3714 1 Hg Hg5 2 0.5000 0.5000 0.2402 1 Hg Hg6 1 0.5000 0.5000 0.0000 1 Hg Hg7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002465014
In3CuTc
data_[In3Cu1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9496] _cell_length_b [4.9496] _cell_length_c [4.9496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3CuTc] _chemical_formula_sum '[In3 Cu1 Tc1]' _cell_volume [121.2546] _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 3 0.0000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 ]
OQMD
545382
Sr2VAg
data_[Sr8V4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8189] _cell_length_b [7.8189] _cell_length_c [7.8189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2VAg] _chemical_formula_sum '[Sr8 V4 Ag4]' _cell_volume [478.0041] _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 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
MP
mp-28089
P4Se3I2
data_[P32Se24I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [12.8201] _cell_length_b [12.8201] _cell_length_c [16.8888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [P4Se3I2] _chemical_formula_sum '[P32 Se24 I16]' _cell_volume [2775.7461] _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 [ P P0 16 0.0027 0.1319 0.2233 1 P P1 16 0.0972 0.1259 0.8598 1 Se Se2 16 0.0821 0.6259 0.3826 1 Se Se3 8 0.0000 0.0000 0.3122 1 I I4 16 0.1370 0.2239 0.4797 1 ]
OQMD
960236
TcNiPb
data_[Tc4Ni4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0592] _cell_length_b [6.0592] _cell_length_c [6.0592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcNiPb] _chemical_formula_sum '[Tc4 Ni4 Pb4]' _cell_volume [222.4542] _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 [ Tc Tc0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm001786991
CaReAsSe2
data_[Ca1Re1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1757] _cell_length_b [5.1757] _cell_length_c [5.2323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaReAsSe2] _chemical_formula_sum '[Ca1 Re1 As1 Se2]' _cell_volume [140.1621] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003551445
NdSm4Y3
data_[Nd2Sm8Y6] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.5653] _cell_length_b [7.3596] _cell_length_c [6.3565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [NdSm4Y3] _chemical_formula_sum '[Nd2 Sm8 Y6]' _cell_volume [541.0467] _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 0.6262 0.6459 1 Sm Sm1 4 0.2482 0.1247 0.9806 1 Sm Sm2 2 0.0000 0.1259 0.6476 1 Sm Sm3 2 0.0000 0.8745 0.1516 1 Y Y4 4 0.2500 0.3758 0.4813 1 Y Y5 2 0.0000 0.3759 0.1464 1 ]
ALEX_PBE
agm004695098
Na3Sm3InS8
data_[Na9Sm9In3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0632] _cell_length_b [8.0632] _cell_length_c [20.1153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Sm3InS8] _chemical_formula_sum '[Na9 Sm9 In3 S24]' _cell_volume [1132.5828] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Sm Sm1 9 0.0000 0.5000 0.0000 1 In In2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0143 0.5072 0.7415 1 S S4 6 0.0000 0.0000 0.2563 1 ]
ALEX_PBE
agm005816204
CaSm4Er
data_[Ca1Sm4Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6084] _cell_length_b [5.1568] _cell_length_c [11.0095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaSm4Er] _chemical_formula_sum '[Ca1 Sm4 Er1]' _cell_volume [204.8597] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.1594 1 Sm Sm2 2 0.5000 0.0000 0.3175 1 Er Er3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm002590443
Sc3NbV
data_[Sc3Nb1V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7864] _cell_length_b [4.7864] _cell_length_c [4.7864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3NbV] _chemical_formula_sum '[Sc3 Nb1 V1]' _cell_volume [109.6557] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002622012
SrLa3V
data_[Sr1La3V1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6788] _cell_length_b [5.6788] _cell_length_c [5.6788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrLa3V] _chemical_formula_sum '[Sr1 La3 V1]' _cell_volume [183.1342] _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 0.5000 0.5000 0.5000 1 La La1 3 0.0000 0.0000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001640978
TlZnGa2Co
data_[Tl1Zn1Ga2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6007] _cell_length_b [4.6007] _cell_length_c [4.7921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlZnGa2Co] _chemical_formula_sum '[Tl1 Zn1 Ga2 Co1]' _cell_volume [101.4340] _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 Zn Zn1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003725932
Ca3GeF
data_[Ca12Ge4F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.8516] _cell_length_b [3.6881] _cell_length_c [9.1261] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0013] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3GeF] _chemical_formula_sum '[Ca12 Ge4 F4]' _cell_volume [533.2040] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0419 0.0000 0.3058 1 Ca Ca1 4 0.1468 0.0000 0.9767 1 Ca Ca2 4 0.1700 0.5000 0.6074 1 Ge Ge3 4 0.1981 0.5000 0.2441 1 F F4 4 0.0805 0.0000 0.5532 1 ]
ALEX_PBE
agm003654731
Pm5NdSb4
data_[Pm10Nd2Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1895] _cell_length_b [4.4199] _cell_length_c [8.7089] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5440] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5NdSb4] _chemical_formula_sum '[Pm10 Nd2 Sb8]' _cell_volume [711.6439] _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 0.1628 0.0000 0.8311 1 Pm Pm1 4 0.1747 0.0000 0.3471 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Nd Nd3 2 0.0000 0.5000 0.0000 1 Sb Sb4 4 0.0070 0.0000 0.2580 1 Sb Sb5 4 0.1705 0.5000 0.0912 1 ]
ALEX_PBE
agm005884067
Rb3CdHg12
data_[Rb3Cd1Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2020] _cell_length_b [5.2020] _cell_length_c [19.2832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb3CdHg12] _chemical_formula_sum '[Rb3 Cd1 Hg12]' _cell_volume [521.8211] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.2306 1 Rb Rb1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.5000 0.1011 1 Hg Hg4 4 0.0000 0.5000 0.3660 1 Hg Hg5 2 0.5000 0.5000 0.2245 1 Hg Hg6 1 0.5000 0.5000 0.0000 1 Hg Hg7 1 0.5000 0.5000 0.5000 1 ]