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alldb_clean

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8.78k
ALEX_PBE
agm003291845
La3Pr8
data_[La9Pr24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.0361] _cell_length_b [10.0361] _cell_length_c [13.5904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La3Pr8] _chemical_formula_sum '[La9 Pr24]' _cell_volume [1185.4834] _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 [ La La0 9 0.0000 0.5000 0.0000 1 Pr Pr1 18 0.0276 0.2216 0.1144 1 Pr Pr2 6 0.0000 0.0000 0.3807 1 ]
OQMD
755224
PmTi
data_[Pm4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.8207] _cell_length_b [6.8207] _cell_length_c [5.0213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PmTi] _chemical_formula_sum '[Pm4 Ti4]' _cell_volume [202.3028] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.3478 0.1739 0.5000 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Ti Ti2 3 0.0672 0.5336 0.0000 1 Ti Ti3 1 0.3333 0.6667 0.5000 1 ]
QE_TB
JQE-185158
BeBi
data_[Be2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3115] _cell_length_b [4.0438] _cell_length_c [3.3571] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeBi] _chemical_formula_sum '[Be2 Bi2]' _cell_volume [77.6346] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-472084
RbTl2Ga
data_[Rb2Tl4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3563] _cell_length_b [4.7530] _cell_length_c [3.4155] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4874] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbTl2Ga] _chemical_formula_sum '[Rb2 Tl4 Ga2]' _cell_volume [197.8494] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2152 0.5000 0.2288 1 Ga Ga2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003958310
La2SbPb
data_[La4Sb2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.6980] _cell_length_b [4.6980] _cell_length_c [11.4764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [La2SbPb] _chemical_formula_sum '[La4 Sb2 Pb2]' _cell_volume [253.2934] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 La La1 2 0.0000 0.5000 0.2500 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm004060591
CrReBr2
data_[Cr2Re2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1296] _cell_length_b [3.1591] _cell_length_c [18.0961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrReBr2] _chemical_formula_sum '[Cr2 Re2 Br4]' _cell_volume [178.9136] _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 0.4232 1 Re Re1 2 0.0000 0.5000 0.3326 1 Br Br2 2 0.0000 0.0000 0.0128 1 Br Br3 2 0.0000 0.5000 0.7314 1 ]
ALEX_PBE
agm003312885
Na2Tl2As3
data_[Na4Tl4As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0155] _cell_length_b [4.4638] _cell_length_c [7.2742] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7501] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Tl2As3] _chemical_formula_sum '[Na4 Tl4 As6]' _cell_volume [374.0093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1704 0.0000 0.2716 1 Tl Tl1 4 0.1216 0.0000 0.7911 1 As As2 4 0.0679 0.5000 0.4200 1 As As3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001292189
TmTiInCu
data_[Tm4Ti4In4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8679] _cell_length_b [6.8679] _cell_length_c [6.8679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmTiInCu] _chemical_formula_sum '[Tm4 Ti4 In4 Cu4]' _cell_volume [323.9450] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004571123
GaAg2(CO3)2
data_[Ga1Ag2C2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [4.6720] _cell_length_b [4.6720] _cell_length_c [7.5326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [GaAg2(CO3)2] _chemical_formula_sum '[Ga1 Ag2 C2 O6]' _cell_volume [142.3896] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.3333 0.6667 0.4001 1 C C2 2 0.3333 0.6667 0.8486 1 O O3 6 0.0711 0.3765 0.8444 1 ]
OQMD
1741495
Li2CoO3
data_[Li8Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.4289] _cell_length_b [5.4695] _cell_length_c [4.8889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li2CoO3] _chemical_formula_sum '[Li8 Co4 O12]' _cell_volume [252.1261] _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 0.1688 0.3361 0.4944 1 Co Co1 4 0.0000 0.1712 0.9940 1 O O2 8 0.1547 0.3224 0.0934 1 O O3 4 0.0000 0.1521 0.6123 1 ]
ALEX_PBE
agm004904193
Er2CrSbO8
data_[Er4Cr2Sb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7892] _cell_length_b [7.0520] _cell_length_c [6.4359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er2CrSbO8] _chemical_formula_sum '[Er4 Cr2 Sb2 O16]' _cell_volume [308.1371] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.2517 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 O O3 8 0.0000 0.3208 0.2547 1 O O4 4 0.2098 0.0000 0.0000 1 O O5 4 0.2362 0.0000 0.5000 1 ]
ALEX_PBE
agm002806337
HfPtC2
data_[Hf4Pt4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6686] _cell_length_b [4.6686] _cell_length_c [10.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfPtC2] _chemical_formula_sum '[Hf4 Pt4 C8]' _cell_volume [229.2749] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 C C2 8 0.2213 0.2500 0.1250 1 ]
MP
mp-1184950
KZrO3
data_[K1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2383] _cell_length_b [4.2383] _cell_length_c [4.2383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KZrO3] _chemical_formula_sum '[K1 Zr1 O3]' _cell_volume [76.1326] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005797376
BrCl5F
data_[Br2Cl10F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.7603] _cell_length_b [10.3148] _cell_length_c [5.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7138] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BrCl5F] _chemical_formula_sum '[Br2 Cl10 F2]' _cell_volume [553.7567] _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 [ Br Br0 2 0.4275 0.0000 0.6633 1 Cl Cl1 4 0.4516 0.2226 0.6287 1 Cl Cl2 2 0.1670 0.0000 0.3750 1 Cl Cl3 2 0.1838 0.5000 0.3020 1 Cl Cl4 2 0.3288 0.5000 0.6747 1 F F5 2 0.4898 0.5000 0.1970 1 ]
ALEX_SCAN
agm002260663
CaGaSe2
data_[Ca3Ga3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9506] _cell_length_b [3.9506] _cell_length_c [20.4237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaGaSe2] _chemical_formula_sum '[Ca3 Ga3 Se6]' _cell_volume [276.0534] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.2444 1 ]
ALEX_PBE
agm001166638
Tm3Tl5S12
data_[Tm24Tl40S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.8796] _cell_length_b [15.8796] _cell_length_c [15.8796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Tm3Tl5S12] _chemical_formula_sum '[Tm24 Tl40 S96]' _cell_volume [4004.2423] _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 [ Tm Tm0 24 0.0000 0.2500 0.1250 1 Tl Tl1 24 0.0000 0.2500 0.3750 1 Tl Tl2 16 0.0000 0.0000 0.0000 1 S S3 96 0.0174 0.0687 0.6545 1 ]
ALEX_SCAN
agm005407874
Os4Br
data_[Os8Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6987] _cell_length_b [3.6987] _cell_length_c [12.3437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Os4Br] _chemical_formula_sum '[Os8 Br2]' _cell_volume [168.8688] _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 [ Os Os0 4 0.0000 0.0000 0.3933 1 Os Os1 4 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005052359
CsNaCdCl4
data_[Cs2Na2Cd2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1080] _cell_length_b [7.4189] _cell_length_c [9.4317] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsNaCdCl4] _chemical_formula_sum '[Cs2 Na2 Cd2 Cl8]' _cell_volume [479.2715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2581 0.7500 0.4488 1 Na Na1 2 0.3556 0.7500 0.9836 1 Cd Cd2 2 0.2447 0.2500 0.1778 1 Cl Cl3 4 0.4949 0.5071 0.7976 1 Cl Cl4 2 0.0084 0.7500 0.0582 1 Cl Cl5 2 0.1541 0.2500 0.4118 1 ]
ALEX_PBE
agm001470972
ZrPPdN2
data_[Zr1P1Pd1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6671] _cell_length_b [3.6671] _cell_length_c [5.2390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrPPdN2] _chemical_formula_sum '[Zr1 P1 Pd1 N2]' _cell_volume [70.4536] _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 P P1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
OQMD
493623
NiSn2Pt
data_[Ni4Sn8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6056] _cell_length_b [6.6056] _cell_length_c [6.6056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NiSn2Pt] _chemical_formula_sum '[Ni4 Sn8 Pt4]' _cell_volume [288.2310] _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 [ Ni Ni0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002653187
La2SbC
data_[La8Sb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4242] _cell_length_b [7.4242] _cell_length_c [7.4242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2SbC] _chemical_formula_sum '[La8 Sb4 C4]' _cell_volume [409.2052] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004625888
K3CaTl2O6
data_[K6Ca2Tl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0609] _cell_length_b [10.4697] _cell_length_c [6.5533] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3CaTl2O6] _chemical_formula_sum '[K6 Ca2 Tl4 O12]' _cell_volume [395.4020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1659 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Ca Ca2 2 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.0000 0.3332 0.0000 1 O O4 8 0.2368 0.1718 0.1974 1 O O5 4 0.2220 0.5000 0.1964 1 ]
ALEX_PBE
agm004571324
Cs2Np(GaO3)2
data_[Cs6Np3Ga6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0861] _cell_length_b [6.0861] _cell_length_c [18.6380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2Np(GaO3)2] _chemical_formula_sum '[Cs6 Np3 Ga6 O18]' _cell_volume [597.8680] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.2245 1 Np Np1 3 0.0000 0.0000 0.0000 1 Ga Ga2 6 0.0000 0.0000 0.4329 1 O O3 18 0.0054 0.5027 0.7301 1 ]
ALEX_PBE
agm001565360
AsOsRh2W
data_[As1Os1Rh2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7302] _cell_length_b [4.7302] _cell_length_c [4.7129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AsOsRh2W] _chemical_formula_sum '[As1 Os1 Rh2 W1]' _cell_volume [105.4514] _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 [ As As0 1 0.5000 0.5000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003882338
LiSi2W
data_[Li1Si2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1207] _cell_length_b [3.2604] _cell_length_c [5.3569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiSi2W] _chemical_formula_sum '[Li1 Si2 W1]' _cell_volume [54.5053] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Si Si1 2 0.0000 0.0000 0.2459 1 W W2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005441117
YCo4Re
data_[Y4Co16Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9340] _cell_length_b [6.9340] _cell_length_c [6.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YCo4Re] _chemical_formula_sum '[Y4 Co16 Re4]' _cell_volume [333.3866] _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 0.0000 1 Co Co1 16 0.1240 0.1240 0.3760 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001641508
LiYHRh2
data_[Li1Y1H1Rh2] 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 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1730] _cell_length_b [4.1730] _cell_length_c [3.8756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiYHRh2] _chemical_formula_sum '[Li1 Y1 H1 Rh2]' _cell_volume [67.4889] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
OQMD
525601
AlFe2Pd
data_[Al4Fe8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9050] _cell_length_b [5.9050] _cell_length_c [5.9050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlFe2Pd] _chemical_formula_sum '[Al4 Fe8 Pd4]' _cell_volume [205.9066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002369698
K2PaCl6
data_[K8Pa4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2608] _cell_length_b [10.2608] _cell_length_c [10.2608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2PaCl6] _chemical_formula_sum '[K8 Pa4 Cl24]' _cell_volume [1080.3002] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2544 1 ]
ALEX_PBE
agm001216831
Nb2MoPd
data_[Nb2Mo1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5116] _cell_length_b [4.5116] _cell_length_c [3.3217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2MoPd] _chemical_formula_sum '[Nb2 Mo1 Pd1]' _cell_volume [67.6109] _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 Mo Mo1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001512997
Ca2AgTeH
data_[Ca2Ag1Te1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9148] _cell_length_b [5.9148] _cell_length_c [5.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2AgTeH] _chemical_formula_sum '[Ca2 Ag1 Te1 H1]' _cell_volume [189.9581] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.5000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004212316
KTaCr2
data_[K1Ta1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9122] _cell_length_b [2.9122] _cell_length_c [9.1086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KTaCr2] _chemical_formula_sum '[K1 Ta1 Cr2]' _cell_volume [77.2502] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.4749 1 Ta Ta1 1 0.5000 0.5000 0.8379 1 Cr Cr2 1 0.0000 0.0000 0.0263 1 Cr Cr3 1 0.5000 0.5000 0.1609 1 ]
ALEX_PBE
agm005068163
CsLiTbCl5
data_[Cs4Li4Tb4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2803] _cell_length_b [12.4228] _cell_length_c [10.2236] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0159] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsLiTbCl5] _chemical_formula_sum '[Cs4 Li4 Tb4 Cl20]' _cell_volume [1076.6138] _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 4 0.0000 0.3392 0.7500 1 Li Li1 4 0.0000 0.3083 0.2500 1 Tb Tb2 4 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.0909 0.1981 0.1008 1 Cl Cl4 8 0.2037 0.4313 0.4108 1 Cl Cl5 4 0.0000 0.0635 0.7500 1 ]
OQMD
1144986
TaTi2Hg
data_[Ta4Ti8Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5846] _cell_length_b [6.5846] _cell_length_c [6.5846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTi2Hg] _chemical_formula_sum '[Ta4 Ti8 Hg4]' _cell_volume [285.4836] _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 0.7500 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002089630
BaCaB
data_[Ba4Ca4B4] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.3573] _cell_length_b [4.4559] _cell_length_c [14.9634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BaCaB] _chemical_formula_sum '[Ba4 Ca4 B4]' _cell_volume [423.8754] _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 2 0.0000 0.0000 0.8278 1 Ba Ba1 2 0.5000 0.0000 0.6211 1 Ca Ca2 2 0.0000 0.0000 0.0659 1 Ca Ca3 2 0.5000 0.0000 0.3838 1 B B4 4 0.1233 0.0000 0.4754 1 ]
OQMD
509976
BeAl2Au
data_[Be4Al8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1926] _cell_length_b [6.1926] _cell_length_c [6.1926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeAl2Au] _chemical_formula_sum '[Be4 Al8 Au4]' _cell_volume [237.4706] _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 Al Al1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002104284
MnPdN
data_[Mn1Pd1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0819] _cell_length_b [3.0819] _cell_length_c [4.2773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MnPdN] _chemical_formula_sum '[Mn1 Pd1 N1]' _cell_volume [35.1844] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.6667 0.3333 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 N N2 1 0.3333 0.6667 0.5000 1 ]
QE_TB
JQE-851741
Zn3Ge2
data_[Zn3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9394] _cell_length_b [2.9394] _cell_length_c [12.9639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn3Ge2] _chemical_formula_sum '[Zn3 Ge2]' _cell_volume [112.0075] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.5000 0.5000 0.3950 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.0000 0.2783 1 ]
ALEX_PBE
agm003299909
LaTm7
data_[La4Tm28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9427] _cell_length_b [9.9427] _cell_length_c [9.9427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaTm7] _chemical_formula_sum '[La4 Tm28]' _cell_volume [982.8951] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Tm Tm1 24 0.0000 0.2500 0.2500 1 Tm Tm2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005660807
Ce2DyTh6
data_[Ce2Dy1Th6] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.6706] _cell_length_b [9.6706] _cell_length_c [3.4859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ce2DyTh6] _chemical_formula_sum '[Ce2 Dy1 Th6]' _cell_volume [282.3281] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.3333 0.6667 0.2588 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Th Th2 6 0.0223 0.6745 0.7688 1 ]
ALEX_PBE
agm002246890
HfZnSn
data_[Hf4Zn4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6806] _cell_length_b [4.6806] _cell_length_c [12.4760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfZnSn] _chemical_formula_sum '[Hf4 Zn4 Sn4]' _cell_volume [236.7046] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Hf Hf1 2 0.0000 0.0000 0.2500 1 Zn Zn2 4 0.3333 0.6667 0.1418 1 Sn Sn3 4 0.3333 0.6667 0.8857 1 ]
ALEX_PBE
agm002390286
BaCdAg3
data_[Ba1Cd1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3191] _cell_length_b [5.3191] _cell_length_c [5.3191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaCdAg3] _chemical_formula_sum '[Ba1 Cd1 Ag3]' _cell_volume [150.4896] _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 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004350467
LiReAu2
data_[Li1Re1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7101] _cell_length_b [2.7101] _cell_length_c [8.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiReAu2] _chemical_formula_sum '[Li1 Re1 Au2]' _cell_volume [64.2369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.4978 1 Re Re1 1 0.5000 0.5000 0.7410 1 Au Au2 1 0.0000 0.0000 0.9925 1 Au Au3 1 0.5000 0.5000 0.2688 1 ]
ALEX_PBE
agm004575602
KAg2(TeSe3)2
data_[K1Ag2Te2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5355] _cell_length_b [7.6514] _cell_length_c [7.6994] _cell_angle_alpha [104.5983] _cell_angle_beta [101.0896] _cell_angle_gamma [92.8424] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KAg2(TeSe3)2] _chemical_formula_sum '[K1 Ag2 Te2 Se6]' _cell_volume [363.6729] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Ag Ag1 2 0.2172 0.9321 0.8714 1 Te Te2 2 0.3528 0.2242 0.3972 1 Se Se3 2 0.1153 0.2523 0.0922 1 Se Se4 2 0.2943 0.6228 0.6104 1 Se Se5 2 0.4816 0.9123 0.2354 1 ]
ALEX_PBE
agm001406212
SmLuAlCo
data_[Sm4Lu4Al4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0128] _cell_length_b [7.0128] _cell_length_c [7.0128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmLuAlCo] _chemical_formula_sum '[Sm4 Lu4 Al4 Co4]' _cell_volume [344.8876] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Co Co3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001499722
BaSbRh2I
data_[Ba1Sb1Rh2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1523] _cell_length_b [5.1523] _cell_length_c [6.3495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaSbRh2I] _chemical_formula_sum '[Ba1 Sb1 Rh2 I1]' _cell_volume [168.5549] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003012804
Ta2SbPt2
data_[Ta4Sb2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0583] _cell_length_b [8.0583] _cell_length_c [2.8996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2SbPt2] _chemical_formula_sum '[Ta4 Sb2 Pt4]' _cell_volume [188.2886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1618 0.6618 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.1294 0.3706 0.0000 1 ]
ALEX_PBE
agm004721188
Rb4La3PrSe8
data_[Rb12La9Pr3Se24] 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 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9130] _cell_length_b [8.9130] _cell_length_c [24.0075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4La3PrSe8] _chemical_formula_sum '[Rb12 La9 Pr3 Se24]' _cell_volume [1651.6746] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.0000 1 Rb Rb1 3 -0.0000 -0.0000 0.0000 1 La La2 9 0.0000 0.5000 0.5000 1 Pr Pr3 3 0.0000 0.0000 0.5000 1 Se Se4 18 0.0019 0.5009 0.2339 1 Se Se5 6 0.0000 0.0000 0.2339 1 ]
ALEX_PBE
agm001360080
NpZnGaRh
data_[Np4Zn4Ga4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6005] _cell_length_b [6.6005] _cell_length_c [6.6005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpZnGaRh] _chemical_formula_sum '[Np4 Zn4 Ga4 Rh4]' _cell_volume [287.5666] _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 [ Np Np0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003583791
AcPm3Dy7
data_[Ac1Pm3Dy7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.1389] _cell_length_b [7.1389] _cell_length_c [8.7831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcPm3Dy7] _chemical_formula_sum '[Ac1 Pm3 Dy7]' _cell_volume [387.6545] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.4454 1 Pm Pm1 3 0.1680 0.8320 0.7875 1 Dy Dy2 3 0.0022 0.5011 0.4456 1 Dy Dy3 3 0.3342 0.1671 0.1163 1 Dy Dy4 1 0.3333 0.6667 0.1218 1 ]
ALEX_PBE
agm001109693
Sm3CdRu
data_[Sm3Cd1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4101] _cell_length_b [5.4101] _cell_length_c [5.4101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sm3CdRu] _chemical_formula_sum '[Sm3 Cd1 Ru1]' _cell_volume [158.3459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001540769
KCdB2F
data_[K1Cd1B2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2183] _cell_length_b [4.2183] _cell_length_c [5.9079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCdB2F] _chemical_formula_sum '[K1 Cd1 B2 F1]' _cell_volume [105.1233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 B B2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002815547
La2GaCl
data_[La8Ga4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1468] _cell_length_b [6.1468] _cell_length_c [15.4217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [La2GaCl] _chemical_formula_sum '[La8 Ga4 Cl4]' _cell_volume [582.6776] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2444 0.2500 0.6250 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1123027
YZnGe2
data_[Y4Zn4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9301] _cell_length_b [6.9301] _cell_length_c [6.9301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YZnGe2] _chemical_formula_sum '[Y4 Zn4 Ge8]' _cell_volume [332.8214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004735193
Rb4U3FeN8
data_[Rb12U9Fe3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9613] _cell_length_b [6.9613] _cell_length_c [19.9347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4U3FeN8] _chemical_formula_sum '[Rb12 U9 Fe3 N24]' _cell_volume [836.6022] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 U U2 9 0.0000 0.5000 0.0000 1 Fe Fe3 3 -0.0000 -0.0000 0.0000 1 N N4 18 0.0232 0.5116 0.2829 1 N N5 6 0.0000 0.0000 0.2810 1 ]
ALEX_PBE
agm002451606
Co3BiAu
data_[Co3Bi1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7130] _cell_length_b [4.7130] _cell_length_c [4.7130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Co3BiAu] _chemical_formula_sum '[Co3 Bi1 Au1]' _cell_volume [104.6842] _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 [ Co Co0 3 0.0000 0.0000 0.5000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005532413
Mg7Ag2
data_[Mg7Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9018] _cell_length_b [4.9018] _cell_length_c [8.9091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg7Ag2] _chemical_formula_sum '[Mg7 Ag2]' _cell_volume [185.3873] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3322 1 Mg Mg1 2 0.3333 0.6667 0.1896 1 Mg Mg2 2 0.3333 0.6667 0.5510 1 Mg Mg3 1 0.0000 0.0000 0.0000 1 Ag Ag4 2 0.3333 0.6667 0.8657 1 ]
ALEX_PBE
agm001450013
NaHfTlF2
data_[Na1Hf1Tl1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8770] _cell_length_b [4.8770] _cell_length_c [5.7131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaHfTlF2] _chemical_formula_sum '[Na1 Hf1 Tl1 F2]' _cell_volume [135.8863] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006103589
Ac(Pm2Pr)6
data_[Ac3Pm36Pr18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.7309] _cell_length_b [13.7309] _cell_length_c [12.7917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac(Pm2Pr)6] _chemical_formula_sum '[Ac3 Pm36 Pr18]' _cell_volume [2088.6021] _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 Pm Pm1 18 0.0000 0.2585 0.5000 1 Pr Pr2 18 0.0368 0.5184 0.6179 1 Pm Pm3 18 0.0915 0.1830 0.2640 1 ]
ALEX_PBE
agm005190626
AcPrTeSe
data_[Ac3Pr3Te3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4855] _cell_length_b [4.4855] _cell_length_c [22.2395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AcPrTeSe] _chemical_formula_sum '[Ac3 Pr3 Te3 Se3]' _cell_volume [387.5137] _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 0.0094 1 Pr Pr1 3 0.0000 0.0000 0.4903 1 Te Te2 3 0.0000 0.0000 0.2462 1 Se Se3 3 0.0000 0.0000 0.7541 1 ]
QE_TB
JQE-44520
CaAlCo2
data_[Ca1Al1Co2] 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 [P4mm] _cell_length_a [2.7569] _cell_length_b [2.7569] _cell_length_c [6.8478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaAlCo2] _chemical_formula_sum '[Ca1 Al1 Co2]' _cell_volume [52.0454] _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 0.6017 1 Al Al1 1 0.0000 0.0000 0.9473 1 Co Co2 1 0.0000 0.0000 0.3072 1 Co Co3 1 0.5000 0.5000 0.1537 1 ]
ALEX_PBE
agm001686894
AlInPCl2
data_[Al1In1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6802] _cell_length_b [4.6802] _cell_length_c [5.0523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlInPCl2] _chemical_formula_sum '[Al1 In1 P1 Cl2]' _cell_volume [110.6667] _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 [ Al Al0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005144569
LiEr2GeO5
data_[Li2Er4Ge2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4350] _cell_length_b [6.4350] _cell_length_c [5.7183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [LiEr2GeO5] _chemical_formula_sum '[Li2 Er4 Ge2 O10]' _cell_volume [236.7898] _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 0.0000 0.0000 1 Er Er1 4 0.1768 0.6768 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1398 0.3602 0.2496 1 O O4 2 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-692440
PC2
data_[P2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.8065] _cell_length_b [2.8065] _cell_length_c [8.3091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PC2] _chemical_formula_sum '[P2 C4]' _cell_volume [65.4451] _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 [ P P0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4221 1 ]
OQMD
1045628
CrHg2Mo
data_[Cr4Hg8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5103] _cell_length_b [6.5103] _cell_length_c [6.5103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrHg2Mo] _chemical_formula_sum '[Cr4 Hg8 Mo4]' _cell_volume [275.9343] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004633390
PmPr6Y2Tm3
data_[Pm2Pr12Y4Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3095] _cell_length_b [10.9278] _cell_length_c [11.8887] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1693] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmPr6Y2Tm3] _chemical_formula_sum '[Pm2 Pr12 Y4 Tm6]' _cell_volume [806.8421] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2489 0.3335 0.7465 1 Pr Pr1 4 0.2486 0.0000 0.7467 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Y Y3 4 0.0000 0.3335 0.0000 1 Tm Tm4 4 0.0000 0.1668 0.5000 1 Tm Tm5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002705384
In2SiN
data_[In8Si4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6227] _cell_length_b [6.6227] _cell_length_c [6.6227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2SiN] _chemical_formula_sum '[In8 Si4 N4]' _cell_volume [290.4765] _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 [ In In0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004934915
Rb2PaInO6
data_[Rb8Pa4In4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6977] _cell_length_b [8.6977] _cell_length_c [8.6977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2PaInO6] _chemical_formula_sum '[Rb8 Pa4 In4 O24]' _cell_volume [657.9863] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2468 1 ]
ALEX_SCAN
agm004107329
CuMoAu2
data_[Cu2Mo2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7201] _cell_length_b [4.7135] _cell_length_c [9.6006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CuMoAu2] _chemical_formula_sum '[Cu2 Mo2 Au4]' _cell_volume [123.0894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.5000 0.5024 1 Mo Mo1 2 0.0000 0.0000 0.2301 1 Au Au2 2 0.0000 0.0000 0.7719 1 Au Au3 2 0.0000 0.5000 0.9956 1 ]
ALEX_PBE
agm001177788
PmZrW4
data_[Pm4Zr4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7942] _cell_length_b [7.7942] _cell_length_c [7.7942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmZrW4] _chemical_formula_sum '[Pm4 Zr4 W16]' _cell_volume [473.4968] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 W W2 16 0.1249 0.1249 0.3751 1 ]
ALEX_PBE
agm006107085
K4ZnBr6
data_[K16Zn4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.8256] _cell_length_b [8.3239] _cell_length_c [15.4986] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1831] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [K4ZnBr6] _chemical_formula_sum '[K16 Zn4 Br24]' _cell_volume [1876.7876] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1322 0.3363 0.5413 1 K K1 4 0.2011 0.8646 0.3643 1 K K2 4 0.3470 0.6459 0.8414 1 K K3 4 0.4710 0.2075 0.6939 1 Zn Zn4 4 0.4104 0.2591 0.0998 1 Br Br5 4 0.1640 0.2378 0.3602 1 Br Br6 4 0.2503 0.2993 0.0731 1 Br Br7 4 0.2984 0.2988 0.7419 1 Br Br8 4 0.4239 0.0239 0.0074 1 Br Br9 4 0.4860 0.4819 0.0568 1 Br Br10 4 0.4957 0.1885 0.2657 1 ]
ALEX_PBE
agm004149859
FeCoAs2
data_[Fe2Co2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5136] _cell_length_b [3.1009] _cell_length_c [8.2619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [FeCoAs2] _chemical_formula_sum '[Fe2 Co2 As4]' _cell_volume [115.6373] _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 [ Fe Fe0 2 0.5000 0.0000 0.8295 1 Co Co1 2 0.0000 0.0000 0.4201 1 As As2 2 0.0000 0.0000 0.7177 1 As As3 2 0.5000 0.0000 0.5336 1 ]
ALEX_PBE
agm004988497
MgTlBr2Cl
data_[Mg4Tl4Br8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.6009] _cell_length_b [7.6009] _cell_length_c [9.9505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [MgTlBr2Cl] _chemical_formula_sum '[Mg4 Tl4 Br8 Cl4]' _cell_volume [574.8762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Br Br2 8 0.2173 0.2827 0.5000 1 Cl Cl3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm005625446
Rb2(PaSe3)3
data_[Rb8Pa12Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.2122] _cell_length_b [8.8209] _cell_length_c [12.3845] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb2(PaSe3)3] _chemical_formula_sum '[Rb8 Pa12 Se36]' _cell_volume [1499.7659] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1625 0.4147 0.2499 1 Pa Pa1 8 0.0798 0.2332 0.5020 1 Pa Pa2 4 0.2500 0.2500 0.0000 1 Se Se3 8 0.0686 0.4372 0.9438 1 Se Se4 8 0.1070 0.0923 0.0535 1 Se Se5 8 0.1375 0.7782 0.2483 1 Se Se6 8 0.2321 0.0883 0.4377 1 Se Se7 4 0.0000 0.1689 0.2500 1 ]
ALEX_PBE
agm001318601
YErZnRh
data_[Y4Er4Zn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9578] _cell_length_b [6.9578] _cell_length_c [6.9578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YErZnRh] _chemical_formula_sum '[Y4 Er4 Zn4 Rh4]' _cell_volume [336.8322] _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 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001291377
TiMnMoRu
data_[Ti4Mn4Mo4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0883] _cell_length_b [6.0883] _cell_length_c [6.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiMnMoRu] _chemical_formula_sum '[Ti4 Mn4 Mo4 Ru4]' _cell_volume [225.6790] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001079606
Cs2CoBr4
data_[Cs4Co2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3745] _cell_length_b [5.3745] _cell_length_c [17.6716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2CoBr4] _chemical_formula_sum '[Cs4 Co2 Br8]' _cell_volume [510.4577] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3583 1 Co Co1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.1460 1 Br Br3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001072332
K4Sr2Mo
data_[K8Sr4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.7581] _cell_length_b [6.7581] _cell_length_c [20.8882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K4Sr2Mo] _chemical_formula_sum '[K8 Sr4 Mo2]' _cell_volume [954.0060] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.1745 1 K K1 4 0.0000 0.5000 0.0000 1 Sr Sr2 4 0.0000 0.0000 0.3836 1 Mo Mo3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001948752
Ho2MgTe
data_[Ho6Mg3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8527] _cell_length_b [3.8527] _cell_length_c [31.6981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2MgTe] _chemical_formula_sum '[Ho6 Mg3 Te3]' _cell_volume [407.4697] _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 [ Ho Ho0 6 0.0000 0.0000 0.1028 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 Te Te2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
1645294
Tb3DySi4
data_[Tb3Dy1Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.7220] _cell_length_b [3.8472] _cell_length_c [7.9359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0141] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Tb3DySi4] _chemical_formula_sum '[Tb3 Dy1 Si4]' _cell_volume [174.7005] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.1150 0.0000 0.6791 1 Tb Tb1 1 0.6150 0.5000 0.8210 1 Tb Tb2 1 0.8850 0.5000 0.3209 1 Dy Dy3 1 0.3849 0.0000 0.1791 1 Si Si4 1 0.1288 0.5000 0.9622 1 Si Si5 1 0.3714 0.5000 0.4619 1 Si Si6 1 0.6286 0.0000 0.5379 1 Si Si7 1 0.8713 0.0000 0.0380 1 ]
ALEX_SCAN
agm002331487
Ca3In3CoGe2
data_[Ca3In3Co1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3046] _cell_length_b [7.3046] _cell_length_c [4.2309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ca3In3CoGe2] _chemical_formula_sum '[Ca3 In3 Co1 Ge2]' _cell_volume [195.5064] _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 0.4114 0.0000 1 In In1 3 0.0000 0.7601 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003305525
Sm3(CCl)2
data_[Sm3C2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.6515] _cell_length_b [6.3414] _cell_length_c [7.3531] _cell_angle_alpha [100.5106] _cell_angle_beta [90.5413] _cell_angle_gamma [104.1355] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sm3(CCl)2] _chemical_formula_sum '[Sm3 C2 Cl2]' _cell_volume [162.0821] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.2190 0.4480 0.7839 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 C C2 2 0.3626 0.7277 0.0643 1 Cl Cl3 2 0.1465 0.2571 0.3729 1 ]
ALEX_PBE
agm004264221
MnFe2Co
data_[Mn2Fe4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7951] _cell_length_b [4.0301] _cell_length_c [8.0537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [MnFe2Co] _chemical_formula_sum '[Mn2 Fe4 Co2]' _cell_volume [90.7227] _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 [ Mn Mn0 2 0.0000 0.5000 0.5003 1 Fe Fe1 2 0.0000 0.0000 0.7489 1 Fe Fe2 2 0.0000 0.5000 0.0006 1 Co Co3 2 0.0000 0.0000 0.2502 1 ]
ALEX_PBE
agm001287101
LaScGaGe
data_[La4Sc4Ga4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1614] _cell_length_b [7.1614] _cell_length_c [7.1614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaScGaGe] _chemical_formula_sum '[La4 Sc4 Ga4 Ge4]' _cell_volume [367.2727] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004515670
Tb2PuSi3Pt4
data_[Tb2Pu1Si3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2027] _cell_length_b [4.2027] _cell_length_c [10.9644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2PuSi3Pt4] _chemical_formula_sum '[Tb2 Pu1 Si3 Pt4]' _cell_volume [193.6621] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.7743 1 Pu Pu1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.1192 1 Si Si3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3335 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004605837
Na3Sm2ZrSe6
data_[Na6Sm4Zr2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0983] _cell_length_b [12.3010] _cell_length_c [7.4604] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Sm2ZrSe6] _chemical_formula_sum '[Na6 Sm4 Zr2 Se12]' _cell_volume [617.4412] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1698 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Sm Sm2 4 0.0000 0.3336 0.0000 1 Zr Zr3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2358 0.1582 0.2323 1 Se Se5 4 0.2382 0.0000 0.7687 1 ]
ALEX_PBE
agm001110481
Nd3SnIr
data_[Nd3Sn1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5083] _cell_length_b [5.5083] _cell_length_c [5.5083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nd3SnIr] _chemical_formula_sum '[Nd3 Sn1 Ir1]' _cell_volume [167.1257] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
OQMD
415143
BaTmHf2
data_[Ba4Tm4Hf8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6906] _cell_length_b [7.6906] _cell_length_c [7.6906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaTmHf2] _chemical_formula_sum '[Ba4 Tm4 Hf8]' _cell_volume [454.8684] _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 0.5000 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Hf Hf2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1112241
CdFeW2
data_[Cd4Fe4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3321] _cell_length_b [6.3321] _cell_length_c [6.3321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdFeW2] _chemical_formula_sum '[Cd4 Fe4 W8]' _cell_volume [253.8923] _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 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.5000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
JARVIS-DFT
JVASP-117823
Br2O
data_[Br2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4369] _cell_length_b [5.3863] _cell_length_c [4.1714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Br2O] _chemical_formula_sum '[Br2 O1]' _cell_volume [77.2226] _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 [ Br Br0 1 0.0000 0.0000 0.0473 1 Br Br1 1 0.0000 0.5000 0.8970 1 O O2 1 0.0000 0.0000 0.4556 1 ]
ALEX_PBE
agm005586304
SrCePt10
data_[Sr1Ce1Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ce 1.1200 1.8500 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4262] _cell_length_b [5.4577] _cell_length_c [9.4140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrCePt10] _chemical_formula_sum '[Sr1 Ce1 Pt10]' _cell_volume [227.4129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.0000 0.5000 0.5000 1 Pt Pt2 4 0.5000 0.2526 0.2542 1 Pt Pt3 2 0.0000 0.0000 0.3371 1 Pt Pt4 2 0.0000 0.5000 0.1732 1 Pt Pt5 1 0.5000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003198242
ZrMo5
data_[Zr2Mo10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0851] _cell_length_b [3.1690] _cell_length_c [6.3587] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5530] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrMo5] _chemical_formula_sum '[Zr2 Mo10]' _cell_volume [192.6601] _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 0.0000 0.0000 1 Mo Mo1 4 0.1696 0.5000 0.8278 1 Mo Mo2 4 0.1723 0.5000 0.3421 1 Mo Mo3 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004199101
MgAlIn2
data_[Mg2Al2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.7533] _cell_length_b [3.2190] _cell_length_c [5.1774] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3383] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgAlIn2] _chemical_formula_sum '[Mg2 Al2 In4]' _cell_volume [175.0723] _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 2 0.4912 0.0000 0.5083 1 Al Al1 2 0.2556 0.5000 0.2371 1 In In2 2 0.0083 0.0000 0.0242 1 In In3 2 0.2449 0.0000 0.7303 1 ]
ALEX_PBE
agm006002087
La10TbNd4
data_[La20Tb2Nd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.6007] _cell_length_b [10.6007] _cell_length_c [9.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La10TbNd4] _chemical_formula_sum '[La20 Tb2 Nd8]' _cell_volume [1068.9908] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 16 0.1486 0.1486 0.3259 1 La La1 4 0.0000 0.5000 0.2500 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Nd Nd3 8 0.0000 0.2975 0.0000 1 ]
ALEX_PBE
agm003316789
Ga2Ni5Pt2
data_[Ga4Ni10Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2638] _cell_length_b [3.6227] _cell_length_c [5.9057] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5496] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga2Ni5Pt2] _chemical_formula_sum '[Ga4 Ni10 Pt4]' _cell_volume [228.4671] _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 [ Ga Ga0 4 0.1241 0.0000 0.1893 1 Ni Ni1 4 0.1663 0.5000 0.5015 1 Ni Ni2 4 0.2231 0.0000 0.8216 1 Ni Ni3 2 0.0000 0.0000 0.5000 1 Pt Pt4 4 0.0601 0.5000 0.8308 1 ]
ALEX_PBE
agm003590346
Tb(GaNi3)4
data_[Tb2Ga8Ni24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.9307] _cell_length_b [7.9307] _cell_length_c [7.9307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Tb(GaNi3)4] _chemical_formula_sum '[Tb2 Ga8 Ni24]' _cell_volume [498.8000] _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 Ga Ga1 8 0.2500 0.2500 0.2500 1 Ni Ni2 24 0.0000 0.3560 0.1480 1 ]
OQMD
798030
YTlFeRu
data_[Y4Tl4Fe4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6614] _cell_length_b [6.6614] _cell_length_c [6.6614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTlFeRu] _chemical_formula_sum '[Y4 Tl4 Fe4 Ru4]' _cell_volume [295.5941] _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 Tl Tl1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002840408
ReHgI2
data_[Re4Hg4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.1946] _cell_length_b [8.1946] _cell_length_c [8.7096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ReHgI2] _chemical_formula_sum '[Re4 Hg4 I8]' _cell_volume [584.8630] _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 [ Re Re0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 I I2 8 0.1403 0.2500 0.6250 1 ]
OQMD
1483096
Y2HfPb2
data_[Y4Hf2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9066] _cell_length_b [7.9066] _cell_length_c [4.3850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2HfPb2] _chemical_formula_sum '[Y4 Hf2 Pb4]' _cell_volume [274.1216] _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 0.1657 0.6657 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.1432 0.3568 0.0000 1 ]
ALEX_PBE
agm004849886
Pr2ThPaBi4
data_[Pr2Th1Pa1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9462] _cell_length_b [4.5785] _cell_length_c [7.9755] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr2ThPaBi4] _chemical_formula_sum '[Pr2 Th1 Pa1 Bi4]' _cell_volume [273.8408] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.5000 0.5000 1 Pr Pr1 1 0.5000 0.0000 0.5000 1 Th Th2 1 0.5000 0.5000 0.0000 1 Pa Pa3 1 0.0000 0.0000 0.0000 1 Bi Bi4 2 0.2438 0.5000 0.2428 1 Bi Bi5 2 0.2474 0.0000 0.7552 1 ]