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alldb_clean

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8.78k
OQMD
1613308
Na2SeS
data_[Na4Se2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.5884] _cell_length_b [4.5884] _cell_length_c [10.4360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Na2SeS] _chemical_formula_sum '[Na4 Se2 S2]' _cell_volume [190.2748] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0050 1 Na Na1 2 0.3333 0.6667 0.2437 1 Se Se2 2 0.3333 0.6667 0.8624 1 S S3 2 0.3333 0.6667 0.6389 1 ]
ALEX_PBE
agm004870983
Ba2PmTaN4
data_[Ba8Pm4Ta4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.0714] _cell_length_b [7.4235] _cell_length_c [10.3753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Ba2PmTaN4] _chemical_formula_sum '[Ba8 Pm4 Ta4 N16]' _cell_volume [544.6440] _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 Ba Ba1 4 0.2500 0.2500 0.2500 1 Pm Pm2 4 0.0000 0.0000 0.0000 1 Ta Ta3 4 0.2500 0.2500 0.7500 1 N N4 8 0.0000 0.0534 0.7572 1 N N5 8 0.2283 0.2500 0.9552 1 ]
ALEX_PBE
agm003776190
RbGaCl6
data_[Rb3Ga3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.2316] _cell_length_b [9.2316] _cell_length_c [9.3062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbGaCl6] _chemical_formula_sum '[Rb3 Ga3 Cl18]' _cell_volume [686.8459] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.0000 0.0000 0.5000 1 Cl Cl2 18 0.0972 0.5486 0.3210 1 ]
ALEX_PBE
agm003534327
Pa2Ga8Ni
data_[Pa2Ga8Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2940] _cell_length_b [4.2940] _cell_length_c [11.1156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2Ga8Ni] _chemical_formula_sum '[Pa2 Ga8 Ni1]' _cell_volume [204.9501] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.3074 1 Ga Ga1 4 0.0000 0.5000 0.1185 1 Ga Ga2 2 0.0000 0.5000 0.5000 1 Ga Ga3 2 0.5000 0.5000 0.3077 1 Ni Ni4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001187129
BaAc4Y
data_[Ba4Ac16Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.4363] _cell_length_b [10.4363] _cell_length_c [10.4363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaAc4Y] _chemical_formula_sum '[Ba4 Ac16 Y4]' _cell_volume [1136.6956] _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 0.2500 0.2500 0.2500 1 Ac Ac1 16 0.1273 0.1273 0.6273 1 Y Y2 4 0.0000 0.0000 0.0000 1 ]
OQMD
980605
GdNpIn
data_[Gd4Np4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8535] _cell_length_b [6.8535] _cell_length_c [6.8535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdNpIn] _chemical_formula_sum '[Gd4 Np4 In4]' _cell_volume [321.9059] _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 [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.2500 0.2500 0.2500 1 In In2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006123902
Mg5Te4S
data_[Mg10Te8S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4950] _cell_length_b [4.4950] _cell_length_c [36.5520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Mg5Te4S] _chemical_formula_sum '[Mg10 Te8 S2]' _cell_volume [639.5789] _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 1 0.0000 0.0000 0.1226 1 Mg Mg1 1 0.0000 0.0000 0.3085 1 Mg Mg2 1 0.0000 0.0000 0.5179 1 Mg Mg3 1 0.0000 0.0000 0.7270 1 Mg Mg4 1 0.0000 0.0000 0.9362 1 Mg Mg5 1 0.6667 0.3333 0.0414 1 Mg Mg6 1 0.6667 0.3333 0.2274 1 Mg Mg7 1 0.6667 0.3333 0.4131 1 Mg Mg8 1 0.6667 0.3333 0.6225 1 Mg Mg9 1 0.6667 0.3333 0.8316 1 Te Te10 1 0.0000 0.0000 0.0135 1 Te Te11 1 0.0000 0.0000 0.1998 1 Te Te12 1 0.0000 0.0000 0.3858 1 Te Te13 1 0.0000 0.0000 0.5951 1 Te Te14 1 0.0000 0.0000 0.8042 1 Te Te15 1 0.6667 0.3333 0.4904 1 Te Te16 1 0.6667 0.3333 0.6997 1 Te Te17 1 0.6667 0.3333 0.9089 1 S S18 1 0.6667 0.3333 0.1082 1 S S19 1 0.6667 0.3333 0.2943 1 ]
OQMD
462937
Pu2PaTa
data_[Pu8Pa4Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7668] _cell_length_b [6.7668] _cell_length_c [6.7668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pu2PaTa] _chemical_formula_sum '[Pu8 Pa4 Ta4]' _cell_volume [309.8440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002281848
Tm2In3Pt2
data_[Tm4In6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0372] _cell_length_b [4.3177] _cell_length_c [7.2829] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9790] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2In3Pt2] _chemical_formula_sum '[Tm4 In6 Pt4]' _cell_volume [294.7047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1493 0.0000 0.7986 1 In In1 4 0.1229 0.5000 0.4426 1 In In2 2 0.0000 0.5000 0.0000 1 Pt Pt3 4 0.1559 0.0000 0.2035 1 ]
ALEX_PBE
agm005961221
Ti5MoPt2
data_[Ti10Mo2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5006] _cell_length_b [4.5006] _cell_length_c [12.6018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti5MoPt2] _chemical_formula_sum '[Ti10 Mo2 Pt4]' _cell_volume [255.2516] _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 [ Ti Ti0 8 0.0000 0.5000 0.1237 1 Ti Ti1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.2519 1 ]
ALEX_PBE
agm005119681
NaLiMg2
data_[Na2Li2Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.7308] _cell_length_b [3.1457] _cell_length_c [11.0144] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3716] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NaLiMg2] _chemical_formula_sum '[Na2 Li2 Mg4]' _cell_volume [193.9527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0117 0.5000 0.5004 1 Li Li1 2 0.3296 0.0000 0.9999 1 Mg Mg2 2 0.2303 0.5000 0.2275 1 Mg Mg3 2 0.4284 0.5000 0.7721 1 ]
ALEX_PBE
agm001541505
CaTaCd2Os
data_[Ca1Ta1Cd2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0720] _cell_length_b [5.0720] _cell_length_c [5.0168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTaCd2Os] _chemical_formula_sum '[Ca1 Ta1 Cd2 Os1]' _cell_volume [129.0592] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ta Ta1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005660750
Pr(ErTh3)2
data_[Pr2Er4Th12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7169] _cell_length_b [7.0695] _cell_length_c [9.2277] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3818] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr(ErTh3)2] _chemical_formula_sum '[Pr2 Er4 Th12]' _cell_volume [615.3694] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Er Er1 4 0.2051 0.5000 0.1238 1 Th Th2 8 0.0742 0.7608 0.3520 1 Th Th3 4 0.1721 0.5000 0.7035 1 ]
ALEX_PBE
agm003013888
Sc2Nb2Cd
data_[Sc4Nb4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5662] _cell_length_b [7.5662] _cell_length_c [3.7425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2Nb2Cd] _chemical_formula_sum '[Sc4 Nb4 Cd2]' _cell_volume [214.2522] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1717 0.6717 0.5000 1 Nb Nb1 4 0.1221 0.3779 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003711084
LiHfPd3
data_[Li4Hf4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0444] _cell_length_b [7.3139] _cell_length_c [6.6986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiHfPd3] _chemical_formula_sum '[Li4 Hf4 Pd12]' _cell_volume [345.1220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.1605 0.2500 0.9383 1 Pd Pd2 8 0.1509 0.5577 0.1586 1 Pd Pd3 4 0.1414 0.7500 0.7890 1 ]
OQMD
1062608
NdMnNO
data_[Nd2Mn2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.5113] _cell_length_b [5.7419] _cell_length_c [5.8831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [NdMnNO] _chemical_formula_sum '[Nd2 Mn2 N2 O2]' _cell_volume [118.6134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.5000 0.1994 0.9616 1 Mn Mn1 2 0.0000 0.2599 0.4828 1 N N2 2 0.0000 0.0386 0.2045 1 O O3 2 0.5000 0.4171 0.5971 1 ]
ALEX_PBE
agm004772838
RbPa(PdS2)2
data_[Rb2Pa2Pd4S8] 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 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.6821] _cell_length_b [6.6821] _cell_length_c [8.4694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [RbPa(PdS2)2] _chemical_formula_sum '[Rb2 Pa2 Pd4 S8]' _cell_volume [378.1661] _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 Pa Pa1 2 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 S S3 8 0.2100 0.2100 0.3040 1 ]
ALEX_SCAN
agm003160188
SrLiMg
data_[Sr2Li2Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9201] _cell_length_b [3.9201] _cell_length_c [11.7155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrLiMg] _chemical_formula_sum '[Sr2 Li2 Mg2]' _cell_volume [180.0362] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.6677 1 Li Li1 2 0.0000 0.0000 0.9712 1 Mg Mg2 2 0.0000 0.0000 0.3611 1 ]
ALEX_PBE
agm002669837
Ru2IF
data_[Ru8I4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1970] _cell_length_b [6.1970] _cell_length_c [6.1970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ru2IF] _chemical_formula_sum '[Ru8 I4 F4]' _cell_volume [237.9870] _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 [ Ru Ru0 8 0.2500 0.2500 0.2500 1 I I1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004680662
Dy3Ag3GeO8
data_[Dy9Ag9Ge3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7553] _cell_length_b [6.7553] _cell_length_c [16.9875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy3Ag3GeO8] _chemical_formula_sum '[Dy9 Ag9 Ge3 O24]' _cell_volume [671.3448] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 9 0.0000 0.5000 0.0000 1 Ag Ag1 9 0.0000 0.5000 0.5000 1 Ge Ge2 3 -0.0000 -0.0000 0.0000 1 O O3 18 0.0443 0.5222 0.7284 1 O O4 6 0.0000 0.0000 0.2727 1 ]
ALEX_PBE
agm001839371
ErScTc
data_[Er2Sc2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3793] _cell_length_b [3.3793] _cell_length_c [11.5808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ErScTc] _chemical_formula_sum '[Er2 Sc2 Tc2]' _cell_volume [132.2453] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0290 1 Sc Sc1 2 0.0000 0.0000 0.2966 1 Tc Tc2 2 0.0000 0.0000 0.6743 1 ]
ALEX_PBE
agm004194956
MgCo2Br
data_[Mg1Co2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2554] _cell_length_b [4.2554] _cell_length_c [3.2073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCo2Br] _chemical_formula_sum '[Mg1 Co2 Br1]' _cell_volume [58.0796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]
OQMD
794494
ZnCuBiPd
data_[Zn4Cu4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5811] _cell_length_b [6.5811] _cell_length_c [6.5811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCuBiPd] _chemical_formula_sum '[Zn4 Cu4 Bi4 Pd4]' _cell_volume [285.0356] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1239481
Th2Pt
data_[Th16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.5505] _cell_length_b [12.5505] _cell_length_c [12.5505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Th2Pt] _chemical_formula_sum '[Th16 Pt8]' _cell_volume [1976.9132] _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 [ Th Th0 16 0.1250 0.1250 0.6250 1 Pt Pt1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001994873
Ba2GeO
data_[Ba6Ge3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9365] _cell_length_b [3.9365] _cell_length_c [28.4633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2GeO] _chemical_formula_sum '[Ba6 Ge3 O3]' _cell_volume [381.9744] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.1135 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005208016
CaPrZnRh
data_[Ca2Pr2Zn2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1999] _cell_length_b [4.1485] _cell_length_c [11.2781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CaPrZnRh] _chemical_formula_sum '[Ca2 Pr2 Zn2 Rh2]' _cell_volume [196.5027] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.1441 1 Pr Pr1 2 0.5000 0.0000 0.8631 1 Zn Zn2 2 0.5000 0.0000 0.5672 1 Rh Rh3 2 0.0000 0.0000 0.4256 1 ]
ALEX_PBE
agm003714501
Pm3AgHg
data_[Pm12Ag4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.8334] _cell_length_b [16.8786] _cell_length_c [3.8018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm3AgHg] _chemical_formula_sum '[Pm12 Ag4 Hg4]' _cell_volume [631.0021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1947 0.1073 0.5000 1 Pm Pm1 4 0.0000 0.3498 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.0000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 Hg Hg4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002379193
TbIr2Pd
data_[Tb1Ir2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0466] _cell_length_b [4.0466] _cell_length_c [4.1591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbIr2Pd] _chemical_formula_sum '[Tb1 Ir2 Pd1]' _cell_volume [68.1061] _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 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.0000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001938077
PaCdAu2
data_[Pa3Cd3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1747] _cell_length_b [3.1747] _cell_length_c [29.3413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaCdAu2] _chemical_formula_sum '[Pa3 Cd3 Au6]' _cell_volume [256.1052] _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 [ Pa Pa0 3 0.0000 0.0000 0.0000 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2473 1 ]
ALEX_PBE
agm005024170
LaPrDy3Y
data_[La4Pr4Dy12Y4] 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 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9487] _cell_length_b [11.3817] _cell_length_c [11.8946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaPrDy3Y] _chemical_formula_sum '[La4 Pr4 Dy12 Y4]' _cell_volume [805.3338] _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 0.0015 0.2500 1 Pr Pr1 4 0.0000 0.5000 0.0000 1 Dy Dy2 8 0.0000 0.1748 0.5013 1 Y Y3 4 0.0000 0.3272 0.2500 1 Dy Dy4 4 0.0000 0.3275 0.7500 1 ]
ALEX_PBE
agm003452615
Ti4PtC2
data_[Ti16Pt4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1231] _cell_length_b [10.5450] _cell_length_c [11.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ti4PtC2] _chemical_formula_sum '[Ti16 Pt4 C8]' _cell_volume [369.9142] _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 8 0.0000 0.2369 0.6039 1 Ti Ti1 4 0.0000 0.0795 0.2500 1 Ti Ti2 4 0.0000 0.5000 0.0000 1 Pt Pt3 4 0.0000 0.3908 0.2500 1 C C4 8 0.0000 0.1342 0.0590 1 ]
ALEX_PBE
agm005493784
AsSe
data_[As2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.9654] _cell_length_b [5.6103] _cell_length_c [3.9848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [AsSe] _chemical_formula_sum '[As2 Se2]' _cell_volume [88.6504] _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 [ As As0 2 0.0000 0.0000 0.7583 1 Se Se1 2 0.0000 0.5000 0.7862 1 ]
ALEX_PBE
agm004606572
Th6TlCo2Se3
data_[Th12Tl2Co4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2757] _cell_length_b [4.2089] _cell_length_c [8.7588] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6TlCo2Se3] _chemical_formula_sum '[Th12 Tl2 Co4 Se6]' _cell_volume [650.6498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0221 0.0000 0.2743 1 Th Th1 4 0.1763 0.5000 0.1204 1 Th Th2 4 0.1793 0.5000 0.5690 1 Tl Tl3 2 0.0000 0.5000 0.0000 1 Co Co4 4 0.1732 0.0000 0.3416 1 Se Se5 4 0.1547 0.0000 0.8339 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004691879
K3Sm3ZrSe8
data_[K9Sm9Zr3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [R-3m] _cell_length_a [8.3890] _cell_length_b [8.3890] _cell_length_c [23.5218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Sm3ZrSe8] _chemical_formula_sum '[K9 Sm9 Zr3 Se24]' _cell_volume [1433.5737] _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 [ K K0 9 0.0000 0.5000 0.5000 1 Sm Sm1 9 0.0000 0.5000 0.0000 1 Zr Zr2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0200 0.5100 0.7328 1 Se Se4 6 0.0000 0.0000 0.2635 1 ]
ALEX_PBE
agm001303436
LaInPtRh
data_[La4In4Pt4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9380] _cell_length_b [6.9380] _cell_length_c [6.9380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaInPtRh] _chemical_formula_sum '[La4 In4 Pt4 Rh4]' _cell_volume [333.9654] _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 0.2500 0.2500 0.7500 1 In In1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003485813
Ce2BS6
data_[Ce4B2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.8048] _cell_length_b [5.8048] _cell_length_c [11.9461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ce2BS6] _chemical_formula_sum '[Ce4 B2 S12]' _cell_volume [402.5300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.3325 1 B B1 2 0.0000 0.0000 0.0000 1 S S2 8 0.1741 0.8259 0.1333 1 S S3 4 0.2276 0.7724 0.5000 1 ]
ALEX_PBE
agm001107922
NaTm3Ru
data_[Na1Tm3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3604] _cell_length_b [5.3604] _cell_length_c [5.3604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaTm3Ru] _chemical_formula_sum '[Na1 Tm3 Ru1]' _cell_volume [154.0291] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Tm Tm1 3 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001921476
PuHgPdRh
data_[Pu4Hg4Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7501] _cell_length_b [6.7501] _cell_length_c [6.7501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuHgPdRh] _chemical_formula_sum '[Pu4 Hg4 Pd4 Rh4]' _cell_volume [307.5636] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001156659
BaSr2Tb
data_[Ba1Sr2Tb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3419] _cell_length_b [4.3419] _cell_length_c [10.3776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaSr2Tb] _chemical_formula_sum '[Ba1 Sr2 Tb1]' _cell_volume [195.6384] _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 0.5000 1 Sr Sr1 2 0.5000 0.5000 0.2114 1 Tb Tb2 1 0.0000 0.0000 0.0000 1 ]
OQMD
872986
CsErGe
data_[Cs4Er4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3696] _cell_length_b [7.3696] _cell_length_c [7.3696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsErGe] _chemical_formula_sum '[Cs4 Er4 Ge4]' _cell_volume [400.2507] _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 0.0000 0.0000 1 Er Er1 4 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
OQMD
426468
Cl2O3
data_[Cl12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.1692] _cell_length_b [6.1692] _cell_length_c [15.4390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Cl2O3] _chemical_formula_sum '[Cl12 O18]' _cell_volume [508.8715] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cl Cl0 12 0.0000 0.0000 0.1020 1 O O1 18 0.0000 0.4537 0.2500 1 ]
ALEX_PBE
agm006100629
Th(H3Rh2)2
data_[Th1H6Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9547] _cell_length_b [5.2786] _cell_length_c [5.3055] _cell_angle_alpha [62.3517] _cell_angle_beta [67.6557] _cell_angle_gamma [80.7280] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Th(H3Rh2)2] _chemical_formula_sum '[Th1 H6 Rh4]' _cell_volume [113.6643] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.9776 0.0147 0.0905 1 H H1 1 0.1349 0.5679 0.4186 1 H H2 1 0.3814 0.5820 0.6800 1 H H3 1 0.3948 0.1893 0.3401 1 H H4 1 0.5974 0.5960 0.9320 1 H H5 1 0.5988 0.2222 0.6558 1 H H6 1 0.9086 0.5224 0.1608 1 Rh Rh7 1 0.4938 0.9099 0.6493 1 Rh Rh8 1 0.5200 0.5459 0.3193 1 Rh Rh9 1 0.9954 0.6216 0.7614 1 Rh Rh10 1 0.9974 0.2279 0.4923 1 ]
ALEX_SCAN
agm003971753
SiTeRh2
data_[Si3Te3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0674] _cell_length_b [3.0674] _cell_length_c [23.4229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SiTeRh2] _chemical_formula_sum '[Si3 Te3 Rh6]' _cell_volume [190.8584] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 3 -0.0000 -0.0000 0.5000 1 Te Te1 3 0.0000 0.0000 0.0000 1 Rh Rh2 6 0.0000 0.0000 0.7618 1 ]
ALEX_PBE
agm005545249
SiPd4
data_[Si2Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0249] _cell_length_b [9.8972] _cell_length_c [3.9126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SiPd4] _chemical_formula_sum '[Si2 Pd8]' _cell_volume [155.8579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.1453 0.5000 1 Pd Pd2 4 0.0000 0.3568 0.0000 1 ]
OQMD
1427688
NaCuSnSe3
data_[Na2Cu2Sn2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8973] _cell_length_b [3.9493] _cell_length_c [9.5604] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3521] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NaCuSnSe3] _chemical_formula_sum '[Na2 Cu2 Sn2 Se6]' _cell_volume [287.5401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.2554 0.2500 0.8096 1 Cu Cu1 2 0.0624 0.2500 0.0792 1 Sn Sn2 2 0.3109 0.7500 0.3514 1 Se Se3 2 0.0678 0.2500 0.3394 1 Se Se4 2 0.2490 0.7500 0.0547 1 Se Se5 2 0.4303 0.7500 0.6464 1 ]
ALEX_PBE
agm005559199
Ba2Ca2Hg3
data_[Ba8Ca8Hg12] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [9.9870] _cell_length_b [9.9870] _cell_length_c [9.9870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [199] _chemical_formula_structural [Ba2Ca2Hg3] _chemical_formula_sum '[Ba8 Ca8 Hg12]' _cell_volume [996.1119] _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 8 0.0779 0.4221 0.5779 1 Ca Ca1 8 0.1811 0.8189 0.3189 1 Hg Hg2 12 0.0000 0.2500 0.9017 1 ]
ALEX_PBE
agm001970854
AcEuIn2
data_[Ac3Eu3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9454] _cell_length_b [3.9454] _cell_length_c [31.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcEuIn2] _chemical_formula_sum '[Ac3 Eu3 In6]' _cell_volume [421.5244] _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 Eu Eu1 3 -0.0000 -0.0000 0.5000 1 In In2 6 0.0000 0.0000 0.2473 1 ]
ALEX_PBE
agm003395045
Pm(ZnSn)2
data_[Pm3Zn6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6634] _cell_length_b [4.6634] _cell_length_c [20.5455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm(ZnSn)2] _chemical_formula_sum '[Pm3 Zn6 Sn6]' _cell_volume [386.9513] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Zn Zn1 6 0.0000 0.0000 0.2561 1 Sn Sn2 6 0.0000 0.0000 0.4283 1 ]
ALEX_PBE
agm001171610
CaDyHo4
data_[Ca4Dy4Ho16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.3496] _cell_length_b [9.3496] _cell_length_c [9.3496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaDyHo4] _chemical_formula_sum '[Ca4 Dy4 Ho16]' _cell_volume [817.3037] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Ho Ho2 16 0.1265 0.3735 0.3735 1 ]
ALEX_PBE
agm004770844
Tl2HgPbBr4
data_[Tl4Hg2Pb2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4150] _cell_length_b [4.5565] _cell_length_c [9.5371] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2HgPbBr4] _chemical_formula_sum '[Tl4 Hg2 Pb2 Br8]' _cell_volume [582.2473] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2020 0.0000 0.2063 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 Br Br3 4 0.1226 0.5000 0.4345 1 Br Br4 4 0.1497 0.0000 0.8229 1 ]
MP
mp-1197248
NaB24S6(Br2O)12
data_[Na2B48S12Br48O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [13.2640] _cell_length_b [13.2640] _cell_length_c [19.7138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaB24S6(Br2O)12] _chemical_formula_sum '[Na2 B48 S12 Br48 O24]' _cell_volume [3003.6656] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.7500 1 B B1 12 0.0010 0.0797 0.4308 1 B B2 12 0.0056 0.1299 0.5172 1 B B3 12 0.2057 0.5393 0.2337 1 B B4 12 0.2547 0.5880 0.3191 1 S S5 12 0.1480 0.4852 0.8918 1 Br Br6 12 0.0027 0.1668 0.3512 1 Br Br7 12 0.0122 0.2767 0.5369 1 Br Br8 12 0.0608 0.3962 0.2156 1 Br Br9 12 0.1676 0.5012 0.3987 1 O O10 12 0.1575 0.5744 0.5701 1 O O11 12 0.1995 0.5093 0.8245 1 ]
ALEX_PBE
agm004554088
CaCe2(InHg)2
data_[Ca3Ce6In6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8731] _cell_length_b [4.8731] _cell_length_c [28.1654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaCe2(InHg)2] _chemical_formula_sum '[Ca3 Ce6 In6 Hg6]' _cell_volume [579.2283] _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 Ce Ce1 6 0.0000 0.0000 0.1430 1 In In2 6 0.0000 0.0000 0.2665 1 Hg Hg3 6 0.0000 0.0000 0.4260 1 ]
ALEX_SCAN
agm001501434
Ti2FeSiO
data_[Ti2Fe1Si1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9975] _cell_length_b [3.9975] _cell_length_c [3.7624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2FeSiO] _chemical_formula_sum '[Ti2 Fe1 Si1 O1]' _cell_volume [60.1225] _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 [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005599916
Ba2SrAu
data_[Ba8Sr4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [8.0334] _cell_length_b [7.4980] _cell_length_c [13.6517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [Ba2SrAu] _chemical_formula_sum '[Ba8 Sr4 Au4]' _cell_volume [822.2991] _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 8 0.0850 0.7430 0.4174 1 Sr Sr1 4 0.0843 0.7500 0.7500 1 Au Au2 4 0.2500 0.0000 0.9065 1 ]
ALEX_PBE
agm003705961
SmPaTe3
data_[Sm2Pa2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.3589] _cell_length_b [4.3589] _cell_length_c [22.2384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [SmPaTe3] _chemical_formula_sum '[Sm2 Pa2 Te6]' _cell_volume [365.9239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.3333 0.6667 0.7847 1 Pa Pa1 2 0.0000 0.0000 0.4631 1 Te Te2 2 0.0000 0.0000 0.2083 1 Te Te3 2 0.3333 0.6667 0.0424 1 Te Te4 2 0.3333 0.6667 0.3765 1 ]
ALEX_PBE
agm006089361
Er6In3Hg
data_[Er12In6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.2180] _cell_length_b [5.2905] _cell_length_c [11.5793] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Er6In3Hg] _chemical_formula_sum '[Er12 In6 Hg2]' _cell_volume [537.0972] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0394 0.2500 0.4139 1 Er Er1 2 0.1610 0.7500 0.1725 1 Er Er2 2 0.2597 0.2500 0.0012 1 Er Er3 2 0.3432 0.7500 0.8076 1 Er Er4 2 0.3627 0.2500 0.3302 1 Er Er5 2 0.4026 0.2500 0.6218 1 In In6 2 0.0275 0.7500 0.8811 1 In In7 2 0.1209 0.2500 0.7143 1 In In8 2 0.2779 0.7500 0.4709 1 Hg Hg9 2 0.4540 0.7500 0.1070 1 ]
ALEX_PBE
agm001913397
PmSmTmRu
data_[Pm4Sm4Tm4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3888] _cell_length_b [7.3888] _cell_length_c [7.3888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmSmTmRu] _chemical_formula_sum '[Pm4 Sm4 Tm4 Ru4]' _cell_volume [403.3812] _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 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002859063
ReNO2
data_[Re4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9050] _cell_length_b [5.9050] _cell_length_c [8.4818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ReNO2] _chemical_formula_sum '[Re4 N4 O8]' _cell_volume [295.7554] _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 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 O O2 8 0.0306 0.2500 0.1250 1 ]
ALEX_PBE
agm003486873
Nd2Ho6In
data_[Nd4Ho12In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4951] _cell_length_b [10.1721] _cell_length_c [15.9202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd2Ho6In] _chemical_formula_sum '[Nd4 Ho12 In2]' _cell_volume [566.0082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.5000 0.1513 1 Ho Ho1 8 0.0000 0.1618 0.1771 1 Ho Ho2 4 0.0000 0.2059 0.5000 1 In In3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002629626
Zr3PtRh
data_[Zr3Pt1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9390] _cell_length_b [4.9390] _cell_length_c [4.9390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3PtRh] _chemical_formula_sum '[Zr3 Pt1 Rh1]' _cell_volume [120.4823] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1032417
NaNbTcAs
data_[Na4Nb4Tc4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3331] _cell_length_b [6.3331] _cell_length_c [6.3331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaNbTcAs] _chemical_formula_sum '[Na4 Nb4 Tc4 As4]' _cell_volume [254.0068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005841064
Dy2Ga4Hg
data_[Dy4Ga8Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5715] _cell_length_b [5.5715] _cell_length_c [10.6767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy2Ga4Hg] _chemical_formula_sum '[Dy4 Ga8 Hg2]' _cell_volume [331.4200] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.3435 1 Ga Ga1 4 0.0000 0.5000 0.0000 1 Ga Ga2 4 0.0000 0.5000 0.2500 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-570008
Sr3BiN
data_[Sr3Bi1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2612] _cell_length_b [5.2612] _cell_length_c [5.2612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3BiN] _chemical_formula_sum '[Sr3 Bi1 N1]' _cell_volume [145.6276] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004835223
CaAc(PuTe2)2
data_[Ca1Ac1Pu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8804] _cell_length_b [4.5322] _cell_length_c [7.9184] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5069] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaAc(PuTe2)2] _chemical_formula_sum '[Ca1 Ac1 Pu2 Te4]' _cell_volume [266.5735] _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 0.0000 1 Ac Ac1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.0000 0.0000 0.0000 1 Pu Pu3 1 0.0000 0.5000 0.5000 1 Te Te4 2 0.2370 0.5000 0.2367 1 Te Te5 2 0.2439 0.0000 0.7550 1 ]
ALEX_PBE
agm002260083
CaCu2Sn3
data_[Ca1Cu2Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.2503] _cell_length_b [6.2503] _cell_length_c [4.1769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaCu2Sn3] _chemical_formula_sum '[Ca1 Cu2 Sn3]' _cell_volume [141.3154] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.0000 1 Sn Sn2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005046680
SrSBrO4
data_[Sr4S4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7079] _cell_length_b [6.5302] _cell_length_c [6.9612] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5090] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrSBrO4] _chemical_formula_sum '[Sr4 S4 Br4 O16]' _cell_volume [524.9064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1971 0.5000 0.3014 1 S S1 4 0.1413 0.5000 0.7468 1 Br Br2 4 0.0158 0.0000 0.1670 1 O O3 8 0.1763 0.3165 0.6380 1 O O4 4 0.0150 0.5000 0.7416 1 O O5 4 0.2038 0.5000 0.9490 1 ]
ALEX_PBE
agm005071336
RbGaNiF6
data_[Rb1Ga1Ni1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.3088] _cell_length_b [5.3088] _cell_length_c [6.0947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [RbGaNiF6] _chemical_formula_sum '[Rb1 Ga1 Ni1 F6]' _cell_volume [148.7530] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.3333 0.6667 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.6667 0.3333 0.5000 1 F F3 6 0.3187 0.0384 0.6782 1 ]
ALEX_PBE
agm001836100
PuThNi
data_[Pu2Th2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5359] _cell_length_b [3.5359] _cell_length_c [10.9377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuThNi] _chemical_formula_sum '[Pu2 Th2 Ni2]' _cell_volume [136.7513] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.9834 1 Th Th1 2 0.0000 0.0000 0.6919 1 Ni Ni2 2 0.0000 0.0000 0.3247 1 ]
ALEX_PBE
agm005947132
PrCo5Si3
data_[Pr4Co20Si12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7414] _cell_length_b [11.7455] _cell_length_c [11.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrCo5Si3] _chemical_formula_sum '[Pr4 Co20 Si12]' _cell_volume [498.1798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3293 0.2500 1 Co Co1 8 0.0000 0.0494 0.1462 1 Co Co2 8 0.0000 0.3069 0.5643 1 Co Co3 4 0.0000 0.5000 0.0000 1 Si Si4 8 0.0000 0.1193 0.5384 1 Si Si5 4 0.0000 0.3929 0.7500 1 ]
ALEX_PBE
agm004824019
AcPu(TlSe2)2
data_[Ac1Pu1Tl2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6716] _cell_length_b [4.4166] _cell_length_c [8.1045] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcPu(TlSe2)2] _chemical_formula_sum '[Ac1 Pu1 Tl2 Se4]' _cell_volume [260.6698] _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 0.5000 0.5000 0.0000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.5000 0.5000 1 Tl Tl3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2198 0.5000 0.2060 1 Se Se5 2 0.2476 0.0000 0.7841 1 ]
OQMD
505937
MgTcAg2
data_[Mg4Tc4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4040] _cell_length_b [6.4040] _cell_length_c [6.4040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgTcAg2] _chemical_formula_sum '[Mg4 Tc4 Ag8]' _cell_volume [262.6341] _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 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001603272
RbSc2BeCd
data_[Rb1Sc2Be1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5848] _cell_length_b [5.5848] _cell_length_c [4.7178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSc2BeCd] _chemical_formula_sum '[Rb1 Sc2 Be1 Cd1]' _cell_volume [147.1504] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Be Be2 1 0.0000 0.0000 0.5000 1 Cd Cd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004611014
La6P2SCl3
data_[La12P4S2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2766] _cell_length_b [12.6145] _cell_length_c [7.3445] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3356] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6P2SCl3] _chemical_formula_sum '[La12 P4 S2 Cl6]' _cell_volume [636.1270] _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 8 0.2412 0.1667 0.2238 1 La La1 4 0.2420 0.5000 0.2251 1 P P2 4 0.0000 0.3338 0.0000 1 S S3 2 0.0000 0.0000 0.0000 1 Cl Cl4 4 0.0000 0.1696 0.5000 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003457784
CaHo2O4
data_[Ca2Ho4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2947] _cell_length_b [3.4033] _cell_length_c [5.7843] _cell_angle_alpha [90.0000] _cell_angle_beta [116.9606] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaHo2O4] _chemical_formula_sum '[Ca2 Ho4 O8]' _cell_volume [215.7246] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.2112 0.5000 0.7070 1 O O2 4 0.1393 0.0000 0.4422 1 O O3 4 0.1489 0.5000 0.0127 1 ]
ALEX_PBE
agm004569164
LiPm2(MgTl2)2
data_[Li2Pm4Mg4Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.9773] _cell_length_b [6.9773] _cell_length_c [9.3541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiPm2(MgTl2)2] _chemical_formula_sum '[Li2 Pm4 Mg4 Tl8]' _cell_volume [455.3777] _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 Pm Pm1 4 0.0000 0.5000 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.2843 1 Tl Tl3 8 0.2354 0.2354 0.5000 1 ]
ALEX_PBE
agm003446794
Li(CdIn2)2
data_[Li2Cd4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1272] _cell_length_b [5.8523] _cell_length_c [8.3075] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9705] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li(CdIn2)2] _chemical_formula_sum '[Li2 Cd4 In8]' _cell_volume [348.9732] _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 0.0277 0.2500 0.2839 1 Cd Cd1 2 0.0366 0.2500 0.9316 1 Cd Cd2 2 0.1939 0.7500 0.5033 1 In In3 4 0.3728 0.0020 0.2812 1 In In4 2 0.2380 0.2500 0.6920 1 In In5 2 0.3863 0.7500 0.9305 1 ]
ALEX_PBE
agm004976010
RbGa(AsO3)2
data_[Rb4Ga4As8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6933] _cell_length_b [9.9363] _cell_length_c [7.2535] _cell_angle_alpha [90.0000] _cell_angle_beta [126.5741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbGa(AsO3)2] _chemical_formula_sum '[Rb4 Ga4 As8 O24]' _cell_volume [676.8232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1941 0.7500 1 Ga Ga1 4 0.0000 0.2010 0.2500 1 As As2 8 0.2039 0.4475 0.6087 1 O O3 8 0.1125 0.0924 0.2068 1 O O4 8 0.1180 0.2890 0.5275 1 O O5 8 0.1740 0.4793 0.8518 1 ]
ALEX_PBE
agm005962967
Pm2YTh4
data_[Pm4Y2Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.5824] _cell_length_b [36.4080] _cell_length_c [3.5843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm2YTh4] _chemical_formula_sum '[Pm4 Y2 Th8]' _cell_volume [467.4881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2062 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Th Th2 4 0.0000 0.0710 0.5000 1 Th Th3 4 0.0000 0.3622 0.0000 1 ]
ALEX_PBE
agm004669857
Ba3Na(PS4)2
data_[Ba3Na1P2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.9013] _cell_length_b [6.9013] _cell_length_c [8.8868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3Na(PS4)2] _chemical_formula_sum '[Ba3 Na1 P2 S8]' _cell_volume [366.5603] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.6357 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Na Na2 1 0.0000 0.0000 0.5000 1 P P3 2 0.3333 0.6667 0.2091 1 S S4 6 0.1702 0.8298 0.2985 1 S S5 2 0.3333 0.6667 0.9813 1 ]
ALEX_PBE
agm004668164
Ba3Ni(PdO4)2
data_[Ba3Ni1Pd2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7617] _cell_length_b [5.7617] _cell_length_c [7.8199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3Ni(PdO4)2] _chemical_formula_sum '[Ba3 Ni1 Pd2 O8]' _cell_volume [224.8163] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.6322 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Pd Pd3 2 0.3333 0.6667 0.2006 1 O O4 6 0.1602 0.3203 0.3335 1 O O5 2 0.3333 0.6667 0.9587 1 ]
ALEX_PBE
agm002905372
TlZnRu2
data_[Tl4Zn4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9018] _cell_length_b [5.9018] _cell_length_c [11.5309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlZnRu2] _chemical_formula_sum '[Tl4 Zn4 Ru8]' _cell_volume [401.6329] _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 [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2080 0.2500 0.6250 1 ]
ALEX_PBE
agm001842985
GdErTc
data_[Gd2Er2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4597] _cell_length_b [3.4597] _cell_length_c [12.4639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdErTc] _chemical_formula_sum '[Gd2 Er2 Tc2]' _cell_volume [149.1864] _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 [ Gd Gd0 2 0.0000 0.0000 0.0354 1 Er Er1 2 0.0000 0.0000 0.2964 1 Tc Tc2 2 0.0000 0.0000 0.6683 1 ]
ALEX_PBE
agm004533075
Ce2Ga4Rh3Au
data_[Ce2Ga4Rh3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1388] _cell_length_b [4.1388] _cell_length_c [11.0097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2Ga4Rh3Au] _chemical_formula_sum '[Ce2 Ga4 Rh3 Au1]' _cell_volume [188.5918] _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 0.0000 0.5000 0.7364 1 Ga Ga1 2 0.0000 0.5000 0.1378 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.3628 1 Rh Rh5 1 0.5000 0.5000 0.0000 1 Au Au6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005931942
Tb(PuHg4)3
data_[Tb1Pu3Hg12] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6785] _cell_length_b [4.6785] _cell_length_c [19.0216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb(PuHg4)3] _chemical_formula_sum '[Tb1 Pu3 Hg12]' _cell_volume [416.3547] _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 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.2478 1 Pu Pu2 1 0.0000 0.0000 0.5000 1 Hg Hg3 4 0.0000 0.5000 0.1213 1 Hg Hg4 4 0.0000 0.5000 0.3737 1 Hg Hg5 2 0.5000 0.5000 0.2448 1 Hg Hg6 1 0.5000 0.5000 0.0000 1 Hg Hg7 1 0.5000 0.5000 0.5000 1 ]
OQMD
783150
LuCrGaOs
data_[Lu4Cr4Ga4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4175] _cell_length_b [6.4175] _cell_length_c [6.4175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCrGaOs] _chemical_formula_sum '[Lu4 Cr4 Ga4 Os4]' _cell_volume [264.3035] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-1226822
Ce2Y(AlPd)3
data_[Ce4Y2Al6Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1566] _cell_length_b [12.5079] _cell_length_c [7.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ce2Y(AlPd)3] _chemical_formula_sum '[Ce4 Y2 Al6 Pd6]' _cell_volume [370.8494] _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 [ Ce Ce0 4 0.5000 0.2112 0.2110 1 Y Y1 2 0.5000 0.0000 0.5810 1 Al Al2 4 0.0000 0.1154 0.8833 1 Al Al3 2 0.0000 0.0000 0.2334 1 Pd Pd4 4 0.0000 0.1678 0.4988 1 Pd Pd5 2 0.5000 0.0000 0.9993 1 ]
ALEX_PBE
agm004754429
LaDy(AsPd)2
data_[La1Dy1As2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3847] _cell_length_b [4.3847] _cell_length_c [7.7025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LaDy(AsPd)2] _chemical_formula_sum '[La1 Dy1 As2 Pd2]' _cell_volume [128.2469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 As As2 2 0.3333 0.6667 0.2551 1 Pd Pd3 2 0.3333 0.6667 0.7254 1 ]
ALEX_PBE
agm006083272
Th6NiC4
data_[Th24Ni4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7738] _cell_length_b [12.4478] _cell_length_c [19.5236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Th6NiC4] _chemical_formula_sum '[Th24 Ni4 C16]' _cell_volume [917.1449] _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 [ Th Th0 8 0.0000 0.0485 0.1562 1 Th Th1 8 0.0000 0.2222 0.5801 1 Th Th2 4 0.0000 0.3387 0.2500 1 Th Th3 4 0.0000 0.5000 0.0000 1 Ni Ni4 4 0.0000 0.3288 0.7500 1 C C5 8 0.0000 0.1412 0.0409 1 C C6 8 0.0000 0.4165 0.1263 1 ]
ALEX_PBE
agm002075302
CsCaTeHAu
data_[Cs1Ca1Te1H1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.5613] _cell_length_b [4.5178] _cell_length_c [8.0619] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CsCaTeHAu] _chemical_formula_sum '[Cs1 Ca1 Te1 H1 Au1]' _cell_volume [159.4234] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.2330 0.0000 0.9590 1 Ca Ca1 1 0.4930 0.5000 0.4770 1 Te Te2 1 0.8563 0.5000 0.2116 1 H H3 1 0.4079 0.0000 0.5707 1 Au Au4 1 0.0036 0.0000 0.4782 1 ]
ALEX_PBE
agm003585903
Ca3Ag8Hg
data_[Ca9Ag24Hg3] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.7089] _cell_length_b [5.7089] _cell_length_c [27.9708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca3Ag8Hg] _chemical_formula_sum '[Ca9 Ag24 Hg3]' _cell_volume [789.4874] _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 0.0106 1 Ca Ca1 3 0.0000 0.0000 0.4918 1 Ca Ca2 3 0.0000 0.0000 0.6226 1 Ag Ag3 9 0.0016 0.5008 0.5624 1 Ag Ag4 9 0.1682 0.3363 0.3949 1 Ag Ag5 3 0.0000 0.0000 0.3123 1 Ag Ag6 3 0.0000 0.0000 0.8120 1 Hg Hg7 3 0.0000 0.0000 0.1287 1 ]
ALEX_PBE
agm001167956
Na12Sr5Mg3
data_[Na96Sr40Mg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [20.1274] _cell_length_b [20.1274] _cell_length_c [20.1274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Na12Sr5Mg3] _chemical_formula_sum '[Na96 Sr40 Mg24]' _cell_volume [8153.8391] _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 [ Na Na0 96 0.0031 0.0952 0.6512 1 Sr Sr1 24 0.0000 0.2500 0.3750 1 Sr Sr2 16 0.0000 0.0000 0.0000 1 Mg Mg3 24 0.0000 0.2500 0.1250 1 ]
OQMD
884967
CsCdRh
data_[Cs4Cd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0732] _cell_length_b [7.0732] _cell_length_c [7.0732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsCdRh] _chemical_formula_sum '[Cs4 Cd4 Rh4]' _cell_volume [353.8778] _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 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002652660
RbC2Br
data_[Rb4C8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2444] _cell_length_b [7.2444] _cell_length_c [7.2444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbC2Br] _chemical_formula_sum '[Rb4 C8 Br4]' _cell_volume [380.1917] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 C C1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001059160
SrErRh
data_[Sr8Er8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.1899] _cell_length_b [4.9602] _cell_length_c [7.5589] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrErRh] _chemical_formula_sum '[Sr8 Er8 Rh8]' _cell_volume [793.7479] _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 [ Sr Sr0 4 0.0781 0.0000 0.8133 1 Sr Sr1 4 0.0892 0.5000 0.3374 1 Er Er2 4 0.2113 0.0000 0.1139 1 Er Er3 4 0.2332 0.0000 0.6307 1 Rh Rh4 4 0.1690 0.5000 0.0208 1 Rh Rh5 4 0.1817 0.5000 0.6603 1 ]
ALEX_PBE
agm004385165
BeCu2Ir
data_[Be2Cu4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4477] _cell_length_b [3.4477] _cell_length_c [7.9629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BeCu2Ir] _chemical_formula_sum '[Be2 Cu4 Ir2]' _cell_volume [94.6518] _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 0.5000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001307857
TbPmAlSi
data_[Tb4Pm4Al4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2414] _cell_length_b [7.2414] _cell_length_c [7.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPmAlSi] _chemical_formula_sum '[Tb4 Pm4 Al4 Si4]' _cell_volume [379.7274] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Si Si3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004764640
K2InAuO4
data_[K16In8Au8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.1962] _cell_length_b [13.9631] _cell_length_c [20.5988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K2InAuO4] _chemical_formula_sum '[K16 In8 Au8 O32]' _cell_volume [1782.1757] _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 [ K K0 16 0.0000 0.0000 0.1841 1 In In1 8 0.0000 0.0000 0.0000 1 Au Au2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0076 0.1520 0.7499 1 ]
OQMD
830647
YbThPb
data_[Yb4Th4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Th 1.3000 1.8000 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4120] _cell_length_b [7.4120] _cell_length_c [7.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbThPb] _chemical_formula_sum '[Yb4 Th4 Pb4]' _cell_volume [407.2005] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002874817
KInP2
data_[K4In4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9435] _cell_length_b [4.9435] _cell_length_c [18.3491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [KInP2] _chemical_formula_sum '[K4 In4 P8]' _cell_volume [448.4265] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 P P2 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm003749635
Ti4TcGe
data_[Ti12Tc3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2756] _cell_length_b [4.2756] _cell_length_c [20.9641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti4TcGe] _chemical_formula_sum '[Ti12 Tc3 Ge3]' _cell_volume [331.8918] _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 [ Ti Ti0 6 0.0000 0.0000 0.1282 1 Ti Ti1 6 0.0000 0.0000 0.3796 1 Tc Tc2 3 -0.0000 -0.0000 0.5000 1 Ge Ge3 3 0.0000 0.0000 0.0000 1 ]