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alldb_clean

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8.78k
ALEX_PBE
agm005112066
Dy2ErSe
data_[Dy6Er3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7818] _cell_length_b [3.7818] _cell_length_c [28.0550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Dy2ErSe] _chemical_formula_sum '[Dy6 Er3 Se3]' _cell_volume [347.4805] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.0000 0.7328 1 Dy Dy1 3 0.0000 0.0000 0.9335 1 Er Er2 3 0.0000 0.0000 0.5004 1 Se Se3 3 0.0000 0.0000 0.3333 1 ]
ALEX_PBE
agm003875561
CdSb2Au
data_[Cd4Sb8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.1633] _cell_length_b [7.6154] _cell_length_c [8.8674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [CdSb2Au] _chemical_formula_sum '[Cd4 Sb8 Au4]' _cell_volume [416.1977] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.0000 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005060605
RbTaPdO4
data_[Rb4Ta4Pd4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0095] _cell_length_b [6.1461] _cell_length_c [11.8976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [RbTaPdO4] _chemical_formula_sum '[Rb4 Ta4 Pd4 O16]' _cell_volume [439.4365] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2500 0.8327 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 O O3 8 0.0000 0.0473 0.3265 1 O O4 8 0.2106 0.2500 0.5105 1 ]
ALEX_PBE
agm001930007
Dy2SeBr
data_[Dy6Se3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9040] _cell_length_b [3.9040] _cell_length_c [23.3274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2SeBr] _chemical_formula_sum '[Dy6 Se3 Br3]' _cell_volume [307.9123] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.2640 1 Se Se1 3 0.0000 0.0000 0.0000 1 Br Br2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001293018
TaTiZnMo
data_[Ta4Ti4Zn4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3845] _cell_length_b [6.3845] _cell_length_c [6.3845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTiZnMo] _chemical_formula_sum '[Ta4 Ti4 Zn4 Mo4]' _cell_volume [260.2474] _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 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Mo Mo3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003559574
Rb4Br3Cl
data_[Rb8Br6Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.8489] _cell_length_b [13.8744] _cell_length_c [4.8843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Rb4Br3Cl] _chemical_formula_sum '[Rb8 Br6 Cl2]' _cell_volume [667.4266] _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 0.2453 0.0000 1 Rb Rb1 4 0.2409 0.0000 0.5000 1 Br Br2 4 0.2500 0.2500 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 Cl Cl4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003877718
AlCl2
data_[Al2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2300] _cell_length_b [3.2300] _cell_length_c [12.3014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [AlCl2] _chemical_formula_sum '[Al2 Cl4]' _cell_volume [128.3387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Cl Cl1 4 0.0000 0.0000 0.3784 1 ]
ALEX_PBE
agm003845893
ScZnCl2
data_[Sc2Zn2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4151] _cell_length_b [3.3429] _cell_length_c [6.7790] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1158] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ScZnCl2] _chemical_formula_sum '[Sc2 Zn2 Cl4]' _cell_volume [206.9197] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0234 0.5000 0.3446 1 Zn Zn1 2 0.1276 0.0000 0.7009 1 Cl Cl2 2 0.0273 0.0000 0.0607 1 Cl Cl3 2 0.3217 0.5000 0.3938 1 ]
ALEX_PBE
agm005986107
Ce(DyCd4)2
data_[Ce2Dy4Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3430] _cell_length_b [6.3638] _cell_length_c [15.9441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce(DyCd4)2] _chemical_formula_sum '[Ce2 Dy4 Cd16]' _cell_volume [542.1241] _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 0.0000 0.5000 0.5000 1 Dy Dy1 4 0.0000 0.0000 0.3099 1 Cd Cd2 8 0.0000 0.2321 0.1305 1 Cd Cd3 4 0.0000 0.5000 0.2973 1 Cd Cd4 4 0.2485 0.0000 0.5000 1 ]
ALEX_PBE
agm003890417
ScSiPb2
data_[Sc3Si3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9567] _cell_length_b [3.9567] _cell_length_c [24.0840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScSiPb2] _chemical_formula_sum '[Sc3 Si3 Pb6]' _cell_volume [326.5379] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.5203 1 Si Si1 3 0.0000 0.0000 0.2440 1 Pb Pb2 3 0.0000 0.0000 0.7573 1 Pb Pb3 3 0.0000 0.0000 0.9784 1 ]
ALEX_SCAN
agm003842608
CdCuIr
data_[Cd2Cu2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7857] _cell_length_b [3.6638] _cell_length_c [8.7577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdCuIr] _chemical_formula_sum '[Cd2 Cu2 Ir2]' _cell_volume [89.3839] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0019 1 Cu Cu1 2 0.0000 0.0000 0.6800 1 Ir Ir2 2 0.0000 0.0000 0.3182 1 ]
ALEX_PBE
agm002717524
TeAs2O
data_[Te4As8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6053] _cell_length_b [6.6053] _cell_length_c [6.6053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TeAs2O] _chemical_formula_sum '[Te4 As8 O4]' _cell_volume [288.1930] _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 [ Te Te0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005531855
Ca5Pm2
data_[Ca10Pm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8038] _cell_length_b [3.8038] _cell_length_c [38.2156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca5Pm2] _chemical_formula_sum '[Ca10 Pm4]' _cell_volume [552.9467] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.1493 1 Ca Ca1 4 0.0000 0.0000 0.4255 1 Ca Ca2 2 0.0000 0.0000 0.0000 1 Pm Pm3 4 0.0000 0.0000 0.2804 1 ]
OQMD
1496099
Ca3Mg3Tl2In
data_[Ca3Mg3Tl2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8410] _cell_length_b [7.8410] _cell_length_c [4.6534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ca3Mg3Tl2In] _chemical_formula_sum '[Ca3 Mg3 Tl2 In1]' _cell_volume [247.7666] _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 3 0.0000 0.5767 0.0000 1 Mg Mg1 3 0.0000 0.2379 0.5000 1 Tl Tl2 2 0.3333 0.6667 0.5000 1 In In3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004630946
Sm3Y6Ho2Zr
data_[Sm6Y12Ho4Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1411] _cell_length_b [10.6228] _cell_length_c [11.7071] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Y6Ho2Zr] _chemical_formula_sum '[Sm6 Y12 Ho4 Zr2]' _cell_volume [752.1079] _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 Y Y2 8 0.2441 0.1634 0.2426 1 Y Y3 4 0.2460 0.0000 0.7577 1 Ho Ho4 4 0.0000 0.3332 0.0000 1 Zr Zr5 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003198656
ZnRh5
data_[Zn2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3115] _cell_length_b [2.6940] _cell_length_c [13.8626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ZnRh5] _chemical_formula_sum '[Zn2 Rh10]' _cell_volume [161.0197] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.1117 1 Rh Rh1 2 0.0000 0.0000 0.4458 1 Rh Rh2 2 0.0000 0.0000 0.7777 1 Rh Rh3 2 0.5000 0.0000 0.0004 1 Rh Rh4 2 0.5000 0.0000 0.3320 1 Rh Rh5 2 0.5000 0.0000 0.6657 1 ]
ALEX_PBE
agm004354426
KAsAu2
data_[K2As2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5797] _cell_length_b [4.0287] _cell_length_c [6.2724] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6256] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KAsAu2] _chemical_formula_sum '[K2 As2 Au4]' _cell_volume [223.4415] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0070 0.5000 0.5015 1 As As1 2 0.1903 0.5000 0.0937 1 Au Au2 2 0.3033 0.0000 0.9389 1 Au Au3 2 0.4994 0.5000 0.9658 1 ]
OQMD
1218542
EuB
data_[Eu4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1858] _cell_length_b [6.1858] _cell_length_c [6.1858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuB] _chemical_formula_sum '[Eu4 B4]' _cell_volume [236.6951] _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 [ Eu Eu0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003521912
Be2BF8
data_[Be4B2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2514] _cell_length_b [7.7497] _cell_length_c [4.3475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7972] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Be2BF8] _chemical_formula_sum '[Be4 B2 F16]' _cell_volume [244.2857] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2220 0.0000 0.3948 1 B B1 2 0.0000 0.0000 0.0000 1 F F2 8 0.1068 0.1405 0.1959 1 F F3 4 0.0712 0.5000 0.6941 1 F F4 4 0.1832 0.0000 0.7347 1 ]
ALEX_PBE
agm004707181
AcCo3(BO3)4
data_[Ac3Co9B12O36] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.6945] _cell_length_b [9.6945] _cell_length_c [7.8004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [AcCo3(BO3)4] _chemical_formula_sum '[Ac3 Co9 B12 O36]' _cell_volume [634.8930] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Co Co1 9 0.0000 0.5532 0.0000 1 B B2 9 0.0000 0.4419 0.5000 1 B B3 3 0.0000 0.0000 0.5000 1 O O4 18 0.0289 0.2198 0.1936 1 O O5 9 0.0000 0.5861 0.5000 1 O O6 9 0.0000 0.8556 0.5000 1 ]
ALEX_PBE
agm005050383
Cs4HgAuO
data_[Cs8Hg2Au2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6981] _cell_length_b [8.5221] _cell_length_c [10.7668] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6940] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Cs4HgAuO] _chemical_formula_sum '[Cs8 Hg2 Au2 O2]' _cell_volume [760.3489] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.4858 0.0109 0.7207 1 Cs Cs1 2 0.0874 0.2500 0.4364 1 Cs Cs2 2 0.1098 0.2500 0.8471 1 Hg Hg3 2 0.2436 0.7500 0.9435 1 Au Au4 2 0.2656 0.7500 0.4409 1 O O5 2 0.2804 0.2500 0.6782 1 ]
ALEX_PBE
agm004714371
Pr8CuSi3Br4
data_[Pr24Cu3Si9Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5636] _cell_length_b [8.5636] _cell_length_c [22.0563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr8CuSi3Br4] _chemical_formula_sum '[Pr24 Cu3 Si9 Br12]' _cell_volume [1400.7844] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0010 0.5005 0.2612 1 Pr Pr1 6 0.0000 0.0000 0.2618 1 Si Si2 9 0.0000 0.5000 0.0000 1 Cu Cu3 3 -0.0000 -0.0000 0.0000 1 Br Br4 9 0.0000 0.5000 0.5000 1 Br Br5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002494448
Hf3TeH
data_[Hf3Te1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4256] _cell_length_b [4.4256] _cell_length_c [4.4256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Hf3TeH] _chemical_formula_sum '[Hf3 Te1 H1]' _cell_volume [86.6810] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001048067
LiCePa
data_[Li2Ce2Pa2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.1663] _cell_length_b [3.1663] _cell_length_c [14.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiCePa] _chemical_formula_sum '[Li2 Ce2 Pa2]' _cell_volume [145.7436] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5668 1 Ce Ce1 2 0.0000 0.5000 0.2526 1 Pa Pa2 2 0.0000 0.5000 0.9158 1 ]
ALEX_PBE
agm004216902
SrSi2Br
data_[Sr1Si2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.9345] _cell_length_b [6.3785] _cell_length_c [4.8041] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4209] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrSi2Br] _chemical_formula_sum '[Sr1 Si2 Br1]' _cell_volume [120.5274] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.5000 1 Si Si1 2 0.2456 0.0000 0.3754 1 Br Br2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001256350
Nd3Cr5Te12
data_[Nd24Cr40Te96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.0815] _cell_length_b [17.0815] _cell_length_c [17.0815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Nd3Cr5Te12] _chemical_formula_sum '[Nd24 Cr40 Te96]' _cell_volume [4983.9904] _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 [ Nd Nd0 24 0.0000 0.2500 0.1250 1 Cr Cr1 24 0.0000 0.2500 0.3750 1 Cr Cr2 16 0.0000 0.0000 0.0000 1 Te Te3 96 0.0292 0.0591 0.6474 1 ]
JARVIS-DFT
JVASP-65690
BaSc4Ru
data_[Ba4Sc16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3495] _cell_length_b [8.3495] _cell_length_c [8.3495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaSc4Ru] _chemical_formula_sum '[Ba4 Sc16 Ru4]' _cell_volume [582.0794] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Sc Sc1 16 0.1220 0.1220 0.6220 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003592106
Ce(GaRu)4
data_[Ce2Ga8Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [8.2442] _cell_length_b [8.2442] _cell_length_c [4.6787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Ce(GaRu)4] _chemical_formula_sum '[Ce2 Ga8 Ru8]' _cell_volume [317.9999] _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 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.1457 0.7271 0.5545 1 Ru Ru2 8 0.0992 0.6252 0.0652 1 ]
ALEX_PBE
agm001388398
TbMgScPd
data_[Tb4Mg4Sc4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0717] _cell_length_b [7.0717] _cell_length_c [7.0717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbMgScPd] _chemical_formula_sum '[Tb4 Mg4 Sc4 Pd4]' _cell_volume [353.6448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001194818
ScRu5
data_[Sc2Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3816] _cell_length_b [13.5989] _cell_length_c [2.9807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScRu5] _chemical_formula_sum '[Sc2 Ru10]' _cell_volume [177.6044] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.0000 0.1550 0.5000 1 Ru Ru2 4 0.0000 0.3156 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-65733
BaAs2Au
data_[Ba1As2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5964] _cell_length_b [3.5964] _cell_length_c [6.4998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaAs2Au] _chemical_formula_sum '[Ba1 As2 Au1]' _cell_volume [84.0679] _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 0.5000 0.5000 0.0000 1 As As1 2 0.0000 0.0000 0.3353 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001196445
PaAl2Sb
data_[Pa1Al2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3760] _cell_length_b [4.3760] _cell_length_c [4.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaAl2Sb] _chemical_formula_sum '[Pa1 Al2 Sb1]' _cell_volume [86.1770] _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 0.5000 0.5000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004613714
NaAc3(PmTe3)2
data_[Na2Ac6Pm4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.0875] _cell_length_b [4.6273] _cell_length_c [9.2096] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaAc3(PmTe3)2] _chemical_formula_sum '[Na2 Ac6 Pm4 Te12]' _cell_volume [836.3453] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Ac Ac1 4 0.1640 0.0000 0.8325 1 Ac Ac2 2 0.0000 0.5000 0.5000 1 Pm Pm3 4 0.1703 0.0000 0.3454 1 Te Te4 4 0.0065 0.0000 0.2423 1 Te Te5 4 0.1648 0.5000 0.0967 1 Te Te6 4 0.1685 0.5000 0.5785 1 ]
ALEX_PBE
agm001997280
Pr2PaBr
data_[Pr6Pa3Br3] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4090] _cell_length_b [3.4090] _cell_length_c [34.8078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2PaBr] _chemical_formula_sum '[Pr6 Pa3 Br3]' _cell_volume [350.3154] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.9048 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 Br Br2 3 -0.0000 -0.0000 0.5000 1 ]
MP
mp-1221441
MoPt
data_[Mo8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5038] _cell_length_b [5.6741] _cell_length_c [9.7628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MoPt] _chemical_formula_sum '[Mo8 Pt8]' _cell_volume [249.4902] _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 [ Mo Mo0 4 0.0000 0.2407 0.5798 1 Mo Mo1 2 0.0000 0.0000 0.3348 1 Mo Mo2 2 0.5000 0.0000 0.6667 1 Pt Pt3 4 0.5000 0.2479 0.9183 1 Pt Pt4 2 0.0000 0.0000 0.8351 1 Pt Pt5 2 0.5000 0.0000 0.1675 1 ]
ALEX_PBE
agm004584445
Li2Nd2PaSe6
data_[Li4Nd4Pa2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3151] _cell_length_b [12.5770] _cell_length_c [6.8991] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7104] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Nd2PaSe6] _chemical_formula_sum '[Li4 Nd4 Pa2 Se12]' _cell_volume [597.5371] _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 0.1624 0.0000 1 Nd Nd1 4 0.0000 0.3347 0.5000 1 Pa Pa2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2388 0.1630 0.7524 1 Se Se4 4 0.2350 0.0000 0.2475 1 ]
ALEX_PBE
agm005555318
Cs3(SbPb)2
data_[Cs12Sb8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [7.4630] _cell_length_b [10.7887] _cell_length_c [16.4350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Cs3(SbPb)2] _chemical_formula_sum '[Cs12 Sb8 Pb8]' _cell_volume [1323.2853] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.3921 0.1434 0.1084 1 Cs Cs1 4 0.1740 0.7156 0.7500 1 Sb Sb2 4 0.0975 0.7500 0.0000 1 Sb Sb3 4 0.3023 0.0655 0.7500 1 Pb Pb4 8 0.1178 0.0262 0.5851 1 ]
ALEX_PBE
agm006136499
Be5AgAu6
data_[Be10Ag2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2203] _cell_length_b [4.1059] _cell_length_c [7.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8789] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Be5AgAu6] _chemical_formula_sum '[Be10 Ag2 Au12]' _cell_volume [350.8262] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1649 0.5000 0.4982 1 Be Be1 4 0.1975 0.5000 0.9433 1 Be Be2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 Au Au4 4 0.0174 0.5000 0.7121 1 Au Au5 4 0.1599 0.0000 0.3229 1 Au Au6 4 0.1875 0.0000 0.7710 1 ]
ALEX_PBE
agm002660962
Mn2TlCl
data_[Mn8Tl4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7900] _cell_length_b [6.7900] _cell_length_c [6.7900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2TlCl] _chemical_formula_sum '[Mn8 Tl4 Cl4]' _cell_volume [313.0491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003588363
Ac8Sn3Ru
data_[Ac16Sn6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.8345] _cell_length_b [7.8345] _cell_length_c [15.6187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac8Sn3Ru] _chemical_formula_sum '[Ac16 Sn6 Ru2]' _cell_volume [958.6627] _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 16 0.2364 0.2364 0.1186 1 Sn Sn1 4 0.0000 0.5000 0.2500 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002890996
ScSiSn2
data_[Sc4Si4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9796] _cell_length_b [7.9796] _cell_length_c [5.8773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScSiSn2] _chemical_formula_sum '[Sc4 Si4 Sn8]' _cell_volume [374.2346] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 Sn Sn2 8 0.2186 0.2500 0.6250 1 ]
ALEX_PBE
agm001344558
HoCuBiPd
data_[Ho4Cu4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8847] _cell_length_b [6.8847] _cell_length_c [6.8847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoCuBiPd] _chemical_formula_sum '[Ho4 Cu4 Bi4 Pd4]' _cell_volume [326.3296] _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 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1256143
LiGdCoTe3
data_[Li4Gd4Co4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0772] _cell_length_b [14.1032] _cell_length_c [11.2222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiGdCoTe3] _chemical_formula_sum '[Li4 Gd4 Co4 Te12]' _cell_volume [645.2992] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2870 0.7500 1 Gd Gd1 4 0.0000 0.5000 0.0000 1 Co Co2 4 0.0000 0.0213 0.2500 1 Te Te3 8 0.0000 0.1475 0.0824 1 Te Te4 4 0.0000 0.4096 0.2500 1 ]
ALEX_PBE
agm001635192
Sc2CdHgC
data_[Sc2Cd1Hg1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5140] _cell_length_b [4.5140] _cell_length_c [4.6084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2CdHgC] _chemical_formula_sum '[Sc2 Cd1 Hg1 C1]' _cell_volume [93.9017] _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 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005583979
Ce4Ga16Pt3
data_[Ce4Ga16Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2749] _cell_length_b [6.2749] _cell_length_c [11.2154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce4Ga16Pt3] _chemical_formula_sum '[Ce4 Ga16 Pt3]' _cell_volume [441.5973] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.1909 1 Ga Ga1 8 0.2534 0.2534 0.3767 1 Ga Ga2 4 0.2899 0.2899 0.0000 1 Ga Ga3 2 0.0000 0.0000 0.2307 1 Ga Ga4 2 0.5000 0.5000 0.2011 1 Pt Pt5 2 0.0000 0.5000 0.5000 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002384893
Tm3ZnAg2
data_[Tm3Zn1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5087] _cell_length_b [3.5087] _cell_length_c [10.4115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm3ZnAg2] _chemical_formula_sum '[Tm3 Zn1 Ag2]' _cell_volume [128.1781] _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 [ Tm Tm0 2 0.0000 0.0000 0.3392 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ag Ag3 2 0.5000 0.5000 0.1705 1 ]
OQMD
497769
VHgPb2
data_[V4Hg4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1839] _cell_length_b [7.1839] _cell_length_c [7.1839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VHgPb2] _chemical_formula_sum '[V4 Hg4 Pb8]' _cell_volume [370.7522] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1707088
Rb2Cr(IBr2)2
data_[Rb4Cr2I4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1250] _cell_length_b [8.1250] _cell_length_c [9.4456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2Cr(IBr2)2] _chemical_formula_sum '[Rb4 Cr2 I4 Br8]' _cell_volume [623.5598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.2852 1 Br Br3 8 0.2182 0.2182 0.0000 1 ]
OQMD
745132
V2AsW
data_[V8As4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0943] _cell_length_b [6.0943] _cell_length_c [6.0943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [V2AsW] _chemical_formula_sum '[V8 As4 W4]' _cell_volume [226.3482] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.5000 1 V V1 4 0.2500 0.2500 0.2500 1 As As2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.0000 1 ]
OQMD
446122
Li2InW
data_[Li8In4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2951] _cell_length_b [6.2951] _cell_length_c [6.2951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2InW] _chemical_formula_sum '[Li8 In4 W4]' _cell_volume [249.4628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004083864
InTc2Cl
data_[In2Tc4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2189] _cell_length_b [4.2189] _cell_length_c [7.6542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [InTc2Cl] _chemical_formula_sum '[In2 Tc4 Cl2]' _cell_volume [136.2384] _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 0.0000 0.5000 0.7500 1 Tc Tc1 2 0.0000 0.0000 0.5000 1 Tc Tc2 2 0.0000 0.5000 0.2500 1 Cl Cl3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002716805
FeWO2
data_[Fe4W4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4972] _cell_length_b [5.4972] _cell_length_c [5.4972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeWO2] _chemical_formula_sum '[Fe4 W4 O8]' _cell_volume [166.1226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 W W1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005057913
Nd4GaTeN
data_[Nd16Ga4Te4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.8397] _cell_length_b [16.1095] _cell_length_c [6.8928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd4GaTeN] _chemical_formula_sum '[Nd16 Ga4 Te4 N4]' _cell_volume [759.4773] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2500 0.2500 0.0000 1 Nd Nd1 4 0.0000 0.0798 0.7500 1 Nd Nd2 4 0.0000 0.4104 0.7500 1 Ga Ga3 4 0.0000 0.1152 0.2500 1 Te Te4 4 0.0000 0.3918 0.2500 1 N N5 4 0.0000 0.2380 0.7500 1 ]
ALEX_PBE
agm002856397
Y2MnRh
data_[Y8Mn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7048] _cell_length_b [7.7048] _cell_length_c [6.2467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2MnRh] _chemical_formula_sum '[Y8 Mn4 Rh4]' _cell_volume [370.8297] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2179 0.7500 0.6250 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002315911
Y3Fe3Si2Pd
data_[Y3Fe3Si2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6610] _cell_length_b [6.6610] _cell_length_c [4.3293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Y3Fe3Si2Pd] _chemical_formula_sum '[Y3 Fe3 Si2 Pd1]' _cell_volume [166.3518] _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 3 0.0000 0.4220 0.0000 1 Fe Fe1 3 0.0000 0.7793 0.5000 1 Si Si2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001632510
Nb2NiAuN
data_[Nb2Ni1Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2742] _cell_length_b [4.2742] _cell_length_c [3.8919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2NiAuN] _chemical_formula_sum '[Nb2 Ni1 Au1 N1]' _cell_volume [71.1006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001479478
RbLaBiMo2
data_[Rb1La1Bi1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9666] _cell_length_b [4.9666] _cell_length_c [5.9036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLaBiMo2] _chemical_formula_sum '[Rb1 La1 Bi1 Mo2]' _cell_volume [145.6276] _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 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 Mo Mo3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004458167
RbTe
data_[Rb8Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [11.0132] _cell_length_b [11.0132] _cell_length_c [11.0132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [RbTe] _chemical_formula_sum '[Rb8 Te8]' _cell_volume [1335.8083] _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 [ Rb Rb0 8 0.1903 0.1903 0.1903 1 Te Te1 8 0.1209 0.1209 0.8791 1 ]
ALEX_SCAN
agm002196726
AlTeBr
data_[Al4Te4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9516] _cell_length_b [4.0565] _cell_length_c [7.0098] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4917] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlTeBr] _chemical_formula_sum '[Al4 Te4 Br4]' _cell_volume [411.6239] _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 0.1716 0.0000 0.0514 1 Te Te1 4 0.1455 0.5000 0.7984 1 Br Br2 4 0.0876 0.0000 0.2817 1 ]
ALEX_PBE
agm005029787
BaNdTcN3
data_[Ba2Nd2Tc2N6] 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 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.2806] _cell_length_b [6.2806] _cell_length_c [6.9888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaNdTcN3] _chemical_formula_sum '[Ba2 Nd2 Tc2 N6]' _cell_volume [238.7486] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.7500 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.3333 0.6667 0.2500 1 N N3 6 0.1642 0.3284 0.2500 1 ]
ALEX_PBE
agm003664323
Tb(Nd3Tm2)2
data_[Tb2Nd12Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.7250] _cell_length_b [6.7250] _cell_length_c [16.7783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tb(Nd3Tm2)2] _chemical_formula_sum '[Tb2 Nd12 Tm8]' _cell_volume [758.8043] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Nd Nd1 8 0.1907 0.1907 0.1773 1 Nd Nd2 4 0.0000 0.5000 0.0000 1 Tm Tm3 8 0.1776 0.1776 0.3795 1 ]
ALEX_PBE
agm001340362
CaCuAgHg
data_[Ca4Cu4Ag4Hg4] 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 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9077] _cell_length_b [6.9077] _cell_length_c [6.9077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCuAgHg] _chemical_formula_sum '[Ca4 Cu4 Ag4 Hg4]' _cell_volume [329.6131] _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 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003468158
Pm2SiGe5
data_[Pm4Si2Ge10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.0429] _cell_length_b [6.0429] _cell_length_c [9.3180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Pm2SiGe5] _chemical_formula_sum '[Pm4 Si2 Ge10]' _cell_volume [340.2673] _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 0.2536 1 Si Si1 2 0.0000 0.0000 0.8429 1 Ge Ge2 8 0.2451 0.2451 0.0111 1 Ge Ge3 2 0.0000 0.0000 0.3287 1 ]
ALEX_PBE
agm006028970
La(TlS4)2
data_[La1Tl2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2400] _cell_length_b [6.4681] _cell_length_c [9.2337] _cell_angle_alpha [104.4036] _cell_angle_beta [98.9677] _cell_angle_gamma [101.0503] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La(TlS4)2] _chemical_formula_sum '[La1 Tl2 S8]' _cell_volume [290.5973] _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 Tl Tl1 2 0.1515 0.7392 0.3700 1 S S2 2 0.1499 0.4466 0.9528 1 S S3 2 0.1535 0.2273 0.3375 1 S S4 2 0.4826 0.7541 0.7251 1 S S5 2 0.4924 0.0772 0.8386 1 ]
ALEX_PBE
agm003299400
DySc6
data_[Dy2Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.0493] _cell_length_b [6.0493] _cell_length_c [10.1331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [DySc6] _chemical_formula_sum '[Dy2 Sc12]' _cell_volume [370.8155] _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 2 0.0000 0.5000 0.0000 1 Sc Sc1 8 0.1681 0.3319 0.3631 1 Sc Sc2 4 0.0000 0.0000 0.1438 1 ]
ALEX_PBE
agm003915076
HgWCl2
data_[Hg3W3Cl6] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2451] _cell_length_b [3.2451] _cell_length_c [26.5853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HgWCl2] _chemical_formula_sum '[Hg3 W3 Cl6]' _cell_volume [242.4487] _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 [ Hg Hg0 3 0.0000 0.0000 0.4969 1 W W1 3 0.0000 0.0000 0.7451 1 Cl Cl2 3 0.0000 0.0000 0.0197 1 Cl Cl3 3 0.0000 0.0000 0.2384 1 ]
ALEX_PBE
agm004011336
CrSi2P
data_[Cr2Si4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8941] _cell_length_b [3.1666] _cell_length_c [8.5765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CrSi2P] _chemical_formula_sum '[Cr2 Si4 P2]' _cell_volume [105.7552] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.1837 1 Si Si1 2 0.0000 0.0000 0.9002 1 Si Si2 2 0.5000 0.0000 0.5917 1 P P3 2 0.5000 0.0000 0.3255 1 ]
ALEX_SCAN
agm002527631
RbMnCo3
data_[Rb1Mn1Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3237] _cell_length_b [4.3237] _cell_length_c [4.3237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbMnCo3] _chemical_formula_sum '[Rb1 Mn1 Co3]' _cell_volume [80.8271] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Co Co2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003765905
ZrCuPd6
data_[Zr2Cu2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8469] _cell_length_b [5.3572] _cell_length_c [7.2158] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2045] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrCuPd6] _chemical_formula_sum '[Zr2 Cu2 Pd12]' _cell_volume [284.6676] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.1895 0.2558 0.2967 1 Pd Pd3 4 0.1480 0.5000 0.9396 1 ]
ALEX_PBE
agm001928786
Pu2SO
data_[Pu6S3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1931] _cell_length_b [5.1931] _cell_length_c [10.0937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2SO] _chemical_formula_sum '[Pu6 S3 O3]' _cell_volume [235.7419] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 6 0.0000 0.0000 0.2184 1 S S1 3 -0.0000 -0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-655753
NbPb2
data_[Nb1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0106] _cell_length_b [5.0106] _cell_length_c [2.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NbPb2] _chemical_formula_sum '[Nb1 Pb2]' _cell_volume [61.4477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001831267
YScH
data_[Y2Sc2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2516] _cell_length_b [3.2516] _cell_length_c [11.5773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YScH] _chemical_formula_sum '[Y2 Sc2 H2]' _cell_volume [122.4082] _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 0.7456 1 Sc Sc1 2 0.0000 0.0000 0.0379 1 H H2 2 0.0000 0.0000 0.2164 1 ]
ALEX_PBE
agm005928334
Nd3ZnPt3
data_[Nd12Zn4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1445] _cell_length_b [4.1545] _cell_length_c [14.8949] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5703] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3ZnPt3] _chemical_formula_sum '[Nd12 Zn4 Pt12]' _cell_volume [649.7978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0246 0.5000 0.8848 1 Nd Nd1 4 0.1060 0.5000 0.4234 1 Nd Nd2 4 0.2361 0.5000 0.7277 1 Zn Zn3 4 0.2312 0.0000 0.8986 1 Pt Pt4 4 0.0218 0.0000 0.7347 1 Pt Pt5 4 0.1238 0.0000 0.5770 1 Pt Pt6 4 0.1328 0.0000 0.0483 1 ]
ALEX_PBE
agm005520302
Mg5Se3
data_[Mg10Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.6497] _cell_length_b [7.6497] _cell_length_c [7.3303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Mg5Se3] _chemical_formula_sum '[Mg10 Se6]' _cell_volume [371.4883] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.2149 0.2500 1 Mg Mg1 4 0.3333 0.6667 0.0000 1 Se Se2 6 0.0000 0.4445 0.7500 1 ]
ALEX_PBE
agm001781538
RbSb2AuI
data_[Rb1Sb2Au1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2844] _cell_length_b [5.2844] _cell_length_c [8.3384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSb2AuI] _chemical_formula_sum '[Rb1 Sb2 Au1 I1]' _cell_volume [232.8496] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004161439
CaCoTc2
data_[Ca1Co1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0973] _cell_length_b [3.0973] _cell_length_c [7.1134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaCoTc2] _chemical_formula_sum '[Ca1 Co1 Tc2]' _cell_volume [68.2411] _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 0.5093 1 Co Co1 1 0.0000 0.0000 0.8030 1 Tc Tc2 1 0.0000 0.0000 0.1902 1 Tc Tc3 1 0.5000 0.5000 0.9976 1 ]
ALEX_SCAN
agm002179399
HoInPd2
data_[Ho2In2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5366] _cell_length_b [4.5366] _cell_length_c [8.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HoInPd2] _chemical_formula_sum '[Ho2 In2 Pd4]' _cell_volume [154.9695] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.2500 1 In In1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.3333 0.6667 0.9141 1 ]
ALEX_PBE
agm005829955
TmPa2Rh3
data_[Tm2Pa4Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5956] _cell_length_b [5.8483] _cell_length_c [8.4618] _cell_angle_alpha [73.0506] _cell_angle_beta [75.2278] _cell_angle_gamma [77.1811] _symmetry_Int_Tables_number [2] _chemical_formula_structural [TmPa2Rh3] _chemical_formula_sum '[Tm2 Pa4 Rh6]' _cell_volume [252.8499] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0469 0.7095 0.2995 1 Pa Pa1 2 0.2851 0.2660 0.0410 1 Pa Pa2 2 0.3747 0.7295 0.6263 1 Rh Rh3 2 0.1489 0.1788 0.3759 1 Rh Rh4 2 0.2083 0.7999 0.9399 1 Rh Rh5 2 0.4628 0.2104 0.7191 1 ]
ALEX_PBE
agm002555161
Nb3NiSn
data_[Nb3Ni1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6488] _cell_length_b [4.6488] _cell_length_c [4.6488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nb3NiSn] _chemical_formula_sum '[Nb3 Ni1 Sn1]' _cell_volume [100.4695] _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 3 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-250112
BePd2
data_[Be4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8731] _cell_length_b [4.8731] _cell_length_c [4.8731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BePd2] _chemical_formula_sum '[Be4 Pd8]' _cell_volume [115.7204] _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 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002832036
NbGaRh2
data_[Nb4Ga4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8826] _cell_length_b [6.8826] _cell_length_c [5.6336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbGaRh2] _chemical_formula_sum '[Nb4 Ga4 Rh8]' _cell_volume [266.8637] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2450 0.2500 0.6250 1 ]
ALEX_PBE
agm003027261
Y2Bi2Ir
data_[Y4Bi4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3582] _cell_length_b [7.3582] _cell_length_c [4.7730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2Bi2Ir] _chemical_formula_sum '[Y4 Bi4 Ir2]' _cell_volume [258.4242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1673 0.6673 0.5000 1 Bi Bi1 4 0.1503 0.3497 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004776968
LiYHf2N4
data_[Li4Y4Hf8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2390] _cell_length_b [10.6170] _cell_length_c [10.9609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiYHf2N4] _chemical_formula_sum '[Li4 Y4 Hf8 N16]' _cell_volume [376.9335] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1568 0.7500 1 Y Y1 4 0.0000 0.1071 0.2500 1 Hf Hf2 8 0.0000 0.3667 0.0585 1 N N3 8 0.0000 0.2638 0.6123 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4466 0.2500 1 ]
ALEX_SCAN
agm002704204
Ca2SiN
data_[Ca8Si4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7127] _cell_length_b [6.7127] _cell_length_c [6.7127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2SiN] _chemical_formula_sum '[Ca8 Si4 N4]' _cell_volume [302.4829] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004680792
Tm8Ge3Se3S
data_[Tm24Ge9Se9S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0631] _cell_length_b [8.0631] _cell_length_c [19.5992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm8Ge3Se3S] _chemical_formula_sum '[Tm24 Ge9 Se9 S3]' _cell_volume [1103.4992] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 18 0.0040 0.5020 0.2538 1 Tm Tm1 6 0.0000 0.0000 0.2538 1 Ge Ge2 9 0.0000 0.5000 0.0000 1 Se Se3 9 0.0000 0.5000 0.5000 1 S S4 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm005065330
PuNiHgO5
data_[Pu4Ni4Hg4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8997] _cell_length_b [11.0496] _cell_length_c [7.0654] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8194] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PuNiHgO5] _chemical_formula_sum '[Pu4 Ni4 Hg4 O20]' _cell_volume [509.8614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.5000 1 Ni Ni1 4 0.0000 0.0029 0.2500 1 Hg Hg2 4 0.0000 0.4855 0.2500 1 O O3 8 0.0564 0.3193 0.5891 1 O O4 8 0.1894 0.0491 0.6035 1 O O5 4 0.0000 0.1829 0.2500 1 ]
OQMD
904405
YHoMn
data_[Y4Ho4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8593] _cell_length_b [6.8593] _cell_length_c [6.8593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YHoMn] _chemical_formula_sum '[Y4 Ho4 Mn4]' _cell_volume [322.7295] _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 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004824957
Ba2CaNdSe4
data_[Ba2Ca1Nd1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6642] _cell_length_b [4.4225] _cell_length_c [7.8163] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0939] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2CaNdSe4] _chemical_formula_sum '[Ba2 Ca1 Nd1 Se4]' _cell_volume [250.3595] _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 0.5000 0.5000 1 Ba Ba1 1 0.5000 0.0000 0.5000 1 Ca Ca2 1 0.0000 0.0000 0.0000 1 Nd Nd3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2408 0.5000 0.2202 1 Se Se5 2 0.2598 0.0000 0.7788 1 ]
ALEX_PBE
agm002894801
Sr2YBi
data_[Sr8Y4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.9870] _cell_length_b [9.9870] _cell_length_c [6.7413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sr2YBi] _chemical_formula_sum '[Sr8 Y4 Bi4]' _cell_volume [672.3745] _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 0.1945 0.2500 0.1250 1 Y Y1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005099546
RbCrBiI6
data_[Rb1Cr1Bi1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.8265] _cell_length_b [7.8265] _cell_length_c [8.0915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [RbCrBiI6] _chemical_formula_sum '[Rb1 Cr1 Bi1 I6]' _cell_volume [429.2393] _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 0.3333 0.6667 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.6667 0.3333 0.5000 1 I I3 6 0.3104 0.0301 0.2887 1 ]
OQMD
449244
AcMnMo2
data_[Ac4Mn4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5719] _cell_length_b [6.5719] _cell_length_c [6.5719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcMnMo2] _chemical_formula_sum '[Ac4 Mn4 Mo8]' _cell_volume [283.8361] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004243020
BaSrZr2
data_[Ba2Sr2Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.3117] _cell_length_b [5.3117] _cell_length_c [9.2269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BaSrZr2] _chemical_formula_sum '[Ba2 Sr2 Zr4]' _cell_volume [260.3329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7500 1 Sr Sr1 2 0.0000 0.0000 0.5000 1 Zr Zr2 2 0.0000 0.0000 0.0000 1 Zr Zr3 2 0.0000 0.5000 0.2500 1 ]
OQMD
1731724
Hg(AuO)2
data_[Hg4Au8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_length_a [6.2334] _cell_length_b [6.2334] _cell_length_c [8.5112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [96] _chemical_formula_structural [Hg(AuO)2] _chemical_formula_sum '[Hg4 Au8 O8]' _cell_volume [330.7090] _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 [ Hg Hg0 4 0.2059 0.7941 0.7500 1 Au Au1 8 0.0024 0.2463 0.6291 1 O O2 8 0.1211 0.7531 0.5086 1 ]
ALEX_PBE
agm002824692
V2AsF
data_[V8As4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0079] _cell_length_b [5.0079] _cell_length_c [12.6954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [V2AsF] _chemical_formula_sum '[V8 As4 F4]' _cell_volume [318.3835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.1770 0.2500 0.6250 1 As As1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003406259
Ce2Pa2Ge
data_[Ce4Pa4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9215] _cell_length_b [3.9215] _cell_length_c [17.4655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce2Pa2Ge] _chemical_formula_sum '[Ce4 Pa4 Ge2]' _cell_volume [268.5914] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.4161 1 Pa Pa1 4 0.0000 0.5000 0.2500 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005909476
LiMo2Rh9
data_[Li3Mo6Rh27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.7516] _cell_length_b [4.7516] _cell_length_c [26.3455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LiMo2Rh9] _chemical_formula_sum '[Li3 Mo6 Rh27]' _cell_volume [515.1296] _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 Mo Mo1 6 0.0000 0.0000 0.1651 1 Rh Rh2 18 0.0029 0.6637 0.4171 1 Rh Rh3 6 0.0000 0.0000 0.3331 1 Rh Rh4 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001550168
ZrBe2CrS
data_[Zr1Be2Cr1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2094] _cell_length_b [4.2094] _cell_length_c [4.7090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrBe2CrS] _chemical_formula_sum '[Zr1 Be2 Cr1 S1]' _cell_volume [83.4400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003553111
Pm4Ni3Pt
data_[Pm4Ni3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8445] _cell_length_b [4.3968] _cell_length_c [10.5232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pm4Ni3Pt] _chemical_formula_sum '[Pm4 Ni3 Pt1]' _cell_volume [177.8786] _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 0.3668 1 Pm Pm1 1 0.0000 0.5000 0.6375 1 Pm Pm2 1 0.5000 0.0000 0.8569 1 Pm Pm3 1 0.5000 0.5000 0.1404 1 Ni Ni4 1 0.0000 0.5000 0.9180 1 Ni Ni5 1 0.5000 0.0000 0.5713 1 Ni Ni6 1 0.5000 0.5000 0.4306 1 Pt Pt7 1 0.0000 0.0000 0.0785 1 ]
ALEX_PBE
agm004079452
Ca2BeHg
data_[Ca2Be1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5731] _cell_length_b [3.5731] _cell_length_c [8.1551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ca2BeHg] _chemical_formula_sum '[Ca2 Be1 Hg1]' _cell_volume [104.1135] _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 0.9306 1 Ca Ca1 1 0.5000 0.5000 0.3146 1 Be Be2 1 0.5000 0.5000 0.6996 1 Hg Hg3 1 0.0000 0.0000 0.5552 1 ]
ALEX_PBE
agm003832579
CaAlCo2
data_[Ca2Al2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9767] _cell_length_b [3.0555] _cell_length_c [11.2228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CaAlCo2] _chemical_formula_sum '[Ca2 Al2 Co4]' _cell_volume [136.3640] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5765 1 Al Al1 2 0.5000 0.0000 0.8879 1 Co Co2 2 0.0000 0.0000 0.3166 1 Co Co3 2 0.5000 0.0000 0.2161 1 ]