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QE_TB
JQE-468324
MnVGa
data_[Mn1V1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnVGa] _chemical_formula_sum '[Mn1 V1 Ga1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 V V1 1 0.0000 0.0000 0.8442 1 Ga Ga2 1 0.0000 0.0000 0.2080 1 ]
ALEX_PBE
agm001375616
CePuSbAu
data_[Ce4Pu4Sb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5169] _cell_length_b [7.5169] _cell_length_c [7.5169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePuSbAu] _chemical_formula_sum '[Ce4 Pu4 Sb4 Au4]' _cell_volume [424.7317] _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 [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003515874
Al2ZnGa8
data_[Al4Zn2Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9173] _cell_length_b [4.0845] _cell_length_c [6.3436] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9725] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al2ZnGa8] _chemical_formula_sum '[Al4 Zn2 Ga16]' _cell_volume [409.3002] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1895 0.0000 0.6284 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Ga Ga2 4 0.0215 0.0000 0.3066 1 Ga Ga3 4 0.1046 0.5000 0.7552 1 Ga Ga4 4 0.1462 0.5000 0.3120 1 Ga Ga5 4 0.2028 0.0000 0.0874 1 ]
ALEX_PBE
agm005155938
Ba2NpCuSe5
data_[Ba8Np4Cu4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Np 1.3600 1.7500 1.0000 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2816] _cell_length_b [18.7014] _cell_length_c [13.2806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2NpCuSe5] _chemical_formula_sum '[Ba8 Np4 Cu4 Se20]' _cell_volume [1063.4015] _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 0.1164 0.3306 1 Ba Ba1 4 0.0000 0.1188 0.6997 1 Np Np2 4 0.0000 0.1981 0.0202 1 Cu Cu3 4 0.0000 0.4284 0.4273 1 Se Se4 4 0.0000 0.0540 0.0188 1 Se Se5 4 0.0000 0.3005 0.3782 1 Se Se6 4 0.0000 0.3008 0.6603 1 Se Se7 4 0.0000 0.3447 0.0155 1 Se Se8 4 0.0000 0.4971 0.2735 1 ]
ALEX_PBE
agm003504564
Sr6Li2N
data_[Sr12Li4N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9467] _cell_length_b [4.2486] _cell_length_c [13.4351] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4791] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr6Li2N] _chemical_formula_sum '[Sr12 Li4 N2]' _cell_volume [780.1518] _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 4 0.0671 0.0000 0.8460 1 Sr Sr1 4 0.1557 0.5000 0.5939 1 Sr Sr2 4 0.1628 0.0000 0.1047 1 Li Li3 4 0.1169 0.5000 0.3278 1 N N4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006103851
La5PuS8
data_[La10Pu2S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.7039] _cell_length_b [8.7039] _cell_length_c [8.6627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [La5PuS8] _chemical_formula_sum '[La10 Pu2 S16]' _cell_volume [656.2651] _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 0.1263 0.7491 0.3779 1 La La1 2 0.0000 0.0000 0.0000 1 Pu Pu2 2 0.0000 0.5000 0.7500 1 S S3 8 0.0732 0.8224 0.7022 1 S S4 8 0.0758 0.6739 0.0494 1 ]
ALEX_PBE
agm003437349
PrSm2Cu3
data_[Pr1Sm2Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5602] _cell_length_b [3.5602] _cell_length_c [10.7745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrSm2Cu3] _chemical_formula_sum '[Pr1 Sm2 Cu3]' _cell_volume [136.5634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Sm Sm1 2 0.0000 0.0000 0.1644 1 Cu Cu2 2 0.5000 0.5000 0.3242 1 Cu Cu3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004413983
InReAg
data_[In4Re4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.1949] _cell_length_b [4.6696] _cell_length_c [14.4413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [InReAg] _chemical_formula_sum '[In4 Re4 Ag4]' _cell_volume [215.4506] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.6699 1 Re Re1 4 0.0000 0.0000 0.3330 1 Ag Ag2 4 0.0000 0.0000 0.9971 1 ]
ALEX_PBE
agm001439819
CoPbC2I
data_[Co1Pb1C2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3111] _cell_length_b [4.3111] _cell_length_c [7.4925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoPbC2I] _chemical_formula_sum '[Co1 Pb1 C2 I1]' _cell_volume [139.2529] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5000 1 Pb Pb1 1 0.0000 0.0000 0.0000 1 C C2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003288134
Sn3Ir2
data_[Sn12Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.9884] _cell_length_b [6.1316] _cell_length_c [7.2508] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sn3Ir2] _chemical_formula_sum '[Sn12 Ir8]' _cell_volume [444.4382] _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 [ Sn Sn0 8 0.1873 0.5929 0.2762 1 Sn Sn1 4 0.0000 0.1032 0.2500 1 Ir Ir2 8 0.0705 0.2666 0.9941 1 ]
ALEX_SCAN
agm002370291
GaCo8
data_[Ga2Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.4012] _cell_length_b [7.4012] _cell_length_c [3.4808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [GaCo8] _chemical_formula_sum '[Ga2 Co16]' _cell_volume [190.6734] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Co Co1 8 0.0000 0.3399 0.0000 1 Co Co2 8 0.1723 0.1723 0.5000 1 ]
ALEX_PBE
agm004712879
Na4TeRh3O8
data_[Na12Te3Rh9O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.5259] _cell_length_b [6.5259] _cell_length_c [15.8515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4TeRh3O8] _chemical_formula_sum '[Na12 Te3 Rh9 O24]' _cell_volume [584.6379] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.0000 1 Na Na1 3 -0.0000 -0.0000 0.0000 1 Te Te2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 9 0.0000 0.5000 0.5000 1 O O4 18 0.0105 0.5053 0.7647 1 O O5 6 0.0000 0.0000 0.2283 1 ]
OQMD
1046094
CrCdOs2
data_[Cr4Cd4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2738] _cell_length_b [6.2738] _cell_length_c [6.2738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrCdOs2] _chemical_formula_sum '[Cr4 Cd4 Os8]' _cell_volume [246.9368] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003638528
Ti5ZnRh4
data_[Ti5Zn1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1626] _cell_length_b [3.1626] _cell_length_c [15.1134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti5ZnRh4] _chemical_formula_sum '[Ti5 Zn1 Rh4]' _cell_volume [151.1609] _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 0.5000 0.5000 0.1027 1 Ti Ti1 2 0.5000 0.5000 0.3007 1 Ti Ti2 1 0.5000 0.5000 0.5000 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.0000 0.2008 1 Rh Rh5 2 0.0000 0.0000 0.4006 1 ]
ALEX_SCAN
agm002348238
Er2CuNi2
data_[Er4Cu2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0799] _cell_length_b [5.1777] _cell_length_c [7.8720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er2CuNi2] _chemical_formula_sum '[Er4 Cu2 Ni4]' _cell_volume [166.2934] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.5000 0.2029 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.2322 0.5000 1 ]
OQMD
367022
Na2YbLu
data_[Na8Yb4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Yb 1.1000 1.7500 1.0840 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9848] _cell_length_b [7.9848] _cell_length_c [7.9848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2YbLu] _chemical_formula_sum '[Na8 Yb4 Lu4]' _cell_volume [509.0783] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 Lu Lu2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001928175
PaTiIn2
data_[Pa3Ti3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1561] _cell_length_b [3.1561] _cell_length_c [31.2127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaTiIn2] _chemical_formula_sum '[Pa3 Ti3 In6]' _cell_volume [269.2535] _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 0.5000 1 Ti Ti1 3 0.0000 0.0000 0.0000 1 In In2 6 0.0000 0.0000 0.2570 1 ]
ALEX_PBE
agm005585202
Pr2Nd3Sc
data_[Pr4Nd6Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2584] _cell_length_b [8.0977] _cell_length_c [8.8836] _cell_angle_alpha [111.4386] _cell_angle_beta [90.2492] _cell_angle_gamma [104.7422] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Pr2Nd3Sc] _chemical_formula_sum '[Pr4 Nd6 Sc2]' _cell_volume [402.8797] _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 0.2029 0.8775 0.4597 1 Pr Pr1 2 0.4489 0.1169 0.2021 1 Nd Nd2 2 0.0387 0.3622 0.2833 1 Nd Nd3 2 0.2913 0.6225 0.0417 1 Nd Nd4 2 0.3746 0.3754 0.6282 1 Sc Sc5 2 0.1239 0.1248 0.8790 1 ]
ALEX_PBE
agm003531867
Tm8Bi2Au
data_[Tm16Bi4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9576] _cell_length_b [5.0531] _cell_length_c [6.8582] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5872] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm8Bi2Au] _chemical_formula_sum '[Tm16 Bi4 Au2]' _cell_volume [621.6835] _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 0.0289 0.0000 0.7516 1 Tm Tm1 4 0.0905 0.5000 0.4339 1 Tm Tm2 4 0.1539 0.5000 0.9062 1 Tm Tm3 4 0.2126 0.0000 0.6295 1 Bi Bi4 4 0.1672 0.0000 0.1738 1 Au Au5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001355967
ThScZnNi
data_[Th4Sc4Zn4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9078] _cell_length_b [6.9078] _cell_length_c [6.9078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThScZnNi] _chemical_formula_sum '[Th4 Sc4 Zn4 Ni4]' _cell_volume [329.6178] _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 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005902183
Dy4ErIn2
data_[Dy8Er2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8726] _cell_length_b [10.7058] _cell_length_c [6.2473] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy4ErIn2] _chemical_formula_sum '[Dy8 Er2 In4]' _cell_volume [423.9951] _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 0.2182 0.0000 1 Dy Dy1 4 0.0000 0.3337 0.5000 1 Er Er2 2 0.0000 0.0000 0.5000 1 In In3 4 0.1950 0.5000 0.9674 1 ]
ALEX_PBE
agm001752190
BAsPO2
data_[B1As1P1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4928] _cell_length_b [3.4928] _cell_length_c [4.2006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BAsPO2] _chemical_formula_sum '[B1 As1 P1 O2]' _cell_volume [51.2475] _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 [ B B0 1 0.0000 0.0000 0.0000 1 As As1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006021703
Sm8S6N
data_[Sm8S6N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.9490] _cell_length_b [9.9490] _cell_length_c [4.1275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Sm8S6N] _chemical_formula_sum '[Sm8 S6 N1]' _cell_volume [353.8135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0282 0.7225 0.7343 1 Sm Sm1 2 0.3333 0.6667 0.2548 1 S S2 6 0.1279 0.4778 0.7571 1 N N3 1 0.0000 0.0000 0.5000 1 ]
OQMD
493705
CrSn2Te
data_[Cr4Sn8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2720] _cell_length_b [7.2720] _cell_length_c [7.2720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrSn2Te] _chemical_formula_sum '[Cr4 Sn8 Te4]' _cell_volume [384.5600] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005520227
Tl3Ir5
data_[Tl6Ir10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.3292] _cell_length_b [8.3292] _cell_length_c [5.0535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Tl3Ir5] _chemical_formula_sum '[Tl6 Ir10]' _cell_volume [303.6219] _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 6 0.0000 0.3894 0.7500 1 Ir Ir1 6 0.0000 0.1812 0.2500 1 Ir Ir2 4 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005759187
PrDy6Y
data_[Pr2Dy12Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6250] _cell_length_b [6.5636] _cell_length_c [6.5686] _cell_angle_alpha [90.0000] _cell_angle_beta [118.1672] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrDy6Y] _chemical_formula_sum '[Pr2 Dy12 Y2]' _cell_volume [517.8592] _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 Dy Dy1 4 0.0000 0.2526 0.5000 1 Dy Dy2 4 0.2339 0.5000 0.9086 1 Dy Dy3 4 0.2343 0.0000 0.5607 1 Y Y4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001270278
LiHoTh
data_[Li1Ho1Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4716] _cell_length_b [3.4716] _cell_length_c [8.4471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiHoTh] _chemical_formula_sum '[Li1 Ho1 Th1]' _cell_volume [88.1640] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.9970 1 Ho Ho1 1 0.3333 0.6667 0.6691 1 Th Th2 1 0.6667 0.3333 0.3339 1 ]
OQMD
1103377
LiRuSO
data_[Li4Ru4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.4016] _cell_length_b [8.2929] _cell_length_c [4.6565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [LiRuSO] _chemical_formula_sum '[Li4 Ru4 S4 O4]' _cell_volume [208.5871] _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 0.1613 0.0581 0.4497 1 Ru Ru1 4 0.0971 0.6645 0.6022 1 S S2 4 0.0113 0.3859 0.6019 1 O O3 4 0.0196 0.1158 0.0962 1 ]
ALEX_SCAN
agm003879257
LiZr3
data_[Li1Zr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1539] _cell_length_b [3.1539] _cell_length_c [8.4413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZr3] _chemical_formula_sum '[Li1 Zr3]' _cell_volume [83.9653] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.5000 0.5000 0.2450 1 Zr Zr2 1 0.0000 0.0000 0.5000 1 ]
MP
mp-1212243
HoTl(MoO4)2
data_[Ho4Tl4Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.1349] _cell_length_b [18.8401] _cell_length_c [8.1606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [HoTl(MoO4)2] _chemical_formula_sum '[Ho4 Tl4 Mo8 O32]' _cell_volume [789.4674] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0065 0.2500 1 Tl Tl1 4 0.0000 0.2306 0.7500 1 Mo Mo2 8 0.0224 0.4006 0.0154 1 O O3 8 0.0993 0.3132 0.4759 1 O O4 8 0.2326 0.4031 0.8390 1 O O5 8 0.2426 0.4109 0.1893 1 O O6 8 0.2459 0.0356 0.0056 1 ]
ALEX_PBE
agm002607250
Sr3ZrW
data_[Sr3Zr1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7486] _cell_length_b [5.7486] _cell_length_c [5.7486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3ZrW] _chemical_formula_sum '[Sr3 Zr1 W1]' _cell_volume [189.9665] _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 0.0000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004729492
K4Tm3PaS8
data_[K12Tm9Pa3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0269] _cell_length_b [8.0269] _cell_length_c [22.1360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4Tm3PaS8] _chemical_formula_sum '[K12 Tm9 Pa3 S24]' _cell_volume [1235.1754] _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 K K1 3 -0.0000 -0.0000 0.5000 1 Tm Tm2 9 0.0000 0.5000 0.0000 1 Pa Pa3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0031 0.5015 0.2659 1 S S5 6 0.0000 0.0000 0.2669 1 ]
ALEX_PBE
agm002804397
NbSn2Br
data_[Nb4Sn8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4748] _cell_length_b [6.4748] _cell_length_c [14.1931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbSn2Br] _chemical_formula_sum '[Nb4 Sn8 Br4]' _cell_volume [595.0197] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.1977 0.2500 0.1250 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003599306
CaInSb
data_[Ca4In4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5775] _cell_length_b [13.2051] _cell_length_c [6.2763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaInSb] _chemical_formula_sum '[Ca4 In4 Sb4]' _cell_volume [379.3778] _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 0.0000 0.3378 0.2500 1 In In1 4 0.0000 0.0318 0.2500 1 Sb Sb2 4 0.0000 0.3317 0.7500 1 ]
ALEX_PBE
agm005588115
TaMoW2
data_[Ta4Mo4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9752] _cell_length_b [3.1798] _cell_length_c [9.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaMoW2] _chemical_formula_sum '[Ta4 Mo4 W8]' _cell_volume [280.6619] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1376 0.0000 0.6970 1 Mo Mo1 4 0.0097 0.5000 0.1655 1 W W2 4 0.1714 0.0000 0.0563 1 W W3 4 0.1740 0.0000 0.3903 1 ]
ALEX_PBE
agm005878575
Tb3NO2
data_[Tb12N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9018] _cell_length_b [4.8645] _cell_length_c [10.3661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tb3NO2] _chemical_formula_sum '[Tb12 N4 O8]' _cell_volume [348.0303] _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 0.1214 0.2500 0.5804 1 Tb Tb1 4 0.1248 0.2500 0.2509 1 Tb Tb2 4 0.1290 0.2500 0.9196 1 N N3 4 0.1273 0.7500 0.5830 1 O O4 4 0.1240 0.7500 0.9165 1 O O5 4 0.1252 0.7500 0.2516 1 ]
ALEX_PBE
agm003694918
Er6TmSc6
data_[Er12Tm2Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6437] _cell_length_b [10.6007] _cell_length_c [10.5671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er6TmSc6] _chemical_formula_sum '[Er12 Tm2 Sc12]' _cell_volume [744.2148] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.3330 1 Er Er1 4 0.0000 0.2821 0.5000 1 Er Er2 4 0.0000 0.3516 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Sc Sc4 8 0.2500 0.2500 0.2258 1 Sc Sc5 4 0.0000 0.5000 0.2887 1 ]
ALEX_PBE
agm004571565
Rb2Al2BiO6
data_[Rb6Al6Bi3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0163] _cell_length_b [6.0163] _cell_length_c [18.9143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Al2BiO6] _chemical_formula_sum '[Rb6 Al6 Bi3 O18]' _cell_volume [592.8942] _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 6 0.0000 0.0000 0.2035 1 Al Al1 6 0.0000 0.0000 0.4022 1 Bi Bi2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0049 0.5025 0.2595 1 ]
ALEX_PBE
agm005102029
ScTaInO6
data_[Sc2Ta2In2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.8925] _cell_length_b [4.8925] _cell_length_c [9.6595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [ScTaInO6] _chemical_formula_sum '[Sc2 Ta2 In2 O12]' _cell_volume [231.2134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.8348 1 Ta Ta1 2 0.0000 0.0000 0.1621 1 In In2 2 0.0000 0.0000 0.5003 1 O O3 4 0.1884 0.1884 0.0094 1 O O4 4 0.1952 0.1952 0.3186 1 O O5 4 0.2093 0.2093 0.6735 1 ]
ALEX_SCAN
agm004011619
KP2Rh
data_[K1P2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2185] _cell_length_b [3.2185] _cell_length_c [6.9403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KP2Rh] _chemical_formula_sum '[K1 P2 Rh1]' _cell_volume [71.8919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 P P1 2 0.0000 0.0000 0.1619 1 Rh Rh2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005996118
Ac8RuPt3
data_[Ac16Ru2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [8.5416] _cell_length_b [12.4553] _cell_length_c [8.7848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [21] _chemical_formula_structural [Ac8RuPt3] _chemical_formula_sum '[Ac16 Ru2 Pt6]' _cell_volume [934.6065] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2380 0.4943 0.7596 1 Ac Ac1 4 0.0000 0.2590 0.5000 1 Ac Ac2 4 0.0000 0.2628 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 Pt Pt4 4 0.2500 0.2500 0.7477 1 Pt Pt5 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002147634
CsGeF3
data_[Cs3Ge3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.7917] _cell_length_b [6.7917] _cell_length_c [7.5935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsGeF3] _chemical_formula_sum '[Cs3 Ge3 F9]' _cell_volume [303.3437] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.9756 1 Ge Ge1 3 0.0000 0.0000 0.4852 1 F F2 9 0.0712 0.5356 0.0074 1 ]
ALEX_PBE
agm004488483
Sr3Al2(ZnAu2)2
data_[Sr3Al2Zn2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5325] _cell_length_b [4.5325] _cell_length_c [15.5949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr3Al2(ZnAu2)2] _chemical_formula_sum '[Sr3 Al2 Zn2 Au4]' _cell_volume [277.4558] _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 2 0.0000 0.0000 0.2768 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.3333 0.6667 0.5660 1 Zn Zn3 2 0.3333 0.6667 0.1392 1 Au Au4 2 0.3333 0.6667 0.4028 1 Au Au5 2 0.3333 0.6667 0.8652 1 ]
ALEX_PBE
agm003551305
Cd3Ag4Pt
data_[Cd6Ag8Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.0047] _cell_length_b [2.9690] _cell_length_c [5.1326] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8256] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd3Ag4Pt] _chemical_formula_sum '[Cd6 Ag8 Pt2]' _cell_volume [296.0122] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2488 0.0000 0.7476 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.1215 0.0000 0.2817 1 Ag Ag3 4 0.1232 0.5000 0.7921 1 Pt Pt4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003772540
PrHg6Pb
data_[Pr2Hg12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3254] _cell_length_b [8.6943] _cell_length_c [9.6199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PrHg6Pb] _chemical_formula_sum '[Pr2 Hg12 Pb2]' _cell_volume [445.4073] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.0000 0.3297 0.3289 1 Hg Hg2 4 0.0000 0.0000 0.1611 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005461741
Sr4ZnP
data_[Sr16Zn4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.8344] _cell_length_b [9.8344] _cell_length_c [9.8344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr4ZnP] _chemical_formula_sum '[Sr16 Zn4 P4]' _cell_volume [951.1419] _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 16 0.1259 0.1259 0.6259 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004890199
PuPa(FeO4)2
data_[Pu2Pa2Fe4O16] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.9313] _cell_length_b [6.9313] _cell_length_c [6.8133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PuPa(FeO4)2] _chemical_formula_sum '[Pu2 Pa2 Fe4 O16]' _cell_volume [327.3365] _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 0.5000 1 Pa Pa1 2 0.0000 0.5000 0.7500 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 Fe Fe3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1918 0.8048 1 O O5 8 0.0000 0.3057 0.4460 1 ]
ALEX_PBE
agm002128725
TcNiS2
data_[Tc2Ni2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.7356] _cell_length_b [3.0968] _cell_length_c [7.1091] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TcNiS2] _chemical_formula_sum '[Tc2 Ni2 S4]' _cell_volume [126.0420] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.6791 0.0000 0.0361 1 Tc Tc1 1 0.7578 0.5000 0.3614 1 Ni Ni2 1 0.0431 0.5000 0.7913 1 Ni Ni3 1 0.6468 0.0000 0.6630 1 S S4 1 0.0017 0.0000 0.5592 1 S S5 1 0.4453 0.5000 0.8134 1 S S6 1 0.4590 0.0000 0.3010 1 S S7 1 0.9791 0.5000 0.0950 1 ]
ALEX_PBE
agm001739286
AgTeRhN2
data_[Ag1Te1Rh1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8754] _cell_length_b [3.8754] _cell_length_c [5.8886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgTeRhN2] _chemical_formula_sum '[Ag1 Te1 Rh1 N2]' _cell_volume [88.4369] _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 [ Ag Ag0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005995283
Sc4In3Fe
data_[Sc4In3Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1883] _cell_length_b [3.1883] _cell_length_c [16.3109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc4In3Fe] _chemical_formula_sum '[Sc4 In3 Fe1]' _cell_volume [165.8073] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0914 1 Sc Sc1 2 0.0000 0.0000 0.3646 1 In In2 2 0.5000 0.5000 0.2313 1 In In3 1 0.5000 0.5000 0.5000 1 Fe Fe4 1 0.5000 0.5000 0.0000 1 ]
OQMD
1479338
PI3
data_[P4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3827] _cell_length_b [11.3921] _cell_length_c [7.3599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PI3] _chemical_formula_sum '[P4 I12]' _cell_volume [786.6883] _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 [ P P0 4 0.0252 0.2500 0.4254 1 I I1 8 0.0987 0.0795 0.2387 1 I I2 4 0.2020 0.2500 0.6781 1 ]
ALEX_PBE
agm004748629
TmBe2Co2Si
data_[Tm1Be2Co2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1052] _cell_length_b [4.1052] _cell_length_c [5.3058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmBe2Co2Si] _chemical_formula_sum '[Tm1 Be2 Co2 Si1]' _cell_volume [89.4173] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.5000 0.5000 0.2358 1 Co Co2 2 0.0000 0.5000 0.0000 1 Si Si3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005430534
CaZrCd4
data_[Ca4Zr4Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2568] _cell_length_b [8.2568] _cell_length_c [8.2568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaZrCd4] _chemical_formula_sum '[Ca4 Zr4 Cd16]' _cell_volume [562.9126] _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 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Cd Cd2 16 0.1242 0.3758 0.8758 1 ]
ALEX_PBE
agm003907472
TaPb2Au
data_[Ta1Pb2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1641] _cell_length_b [3.1641] _cell_length_c [9.8184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaPb2Au] _chemical_formula_sum '[Ta1 Pb2 Au1]' _cell_volume [98.2945] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.5386 1 Pb Pb1 1 0.0000 0.0000 0.9465 1 Pb Pb2 1 0.5000 0.5000 0.3006 1 Au Au3 1 0.5000 0.5000 0.7143 1 ]
QE_TB
JQE-784590
SrIn
data_[Sr8In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2094] _cell_length_b [7.2094] _cell_length_c [7.2094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SrIn] _chemical_formula_sum '[Sr8 In8]' _cell_volume [374.7143] _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 8 0.0000 0.0000 0.5000 1 In In1 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004106934
AlInCu2
data_[Al4In4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3511] _cell_length_b [6.3511] _cell_length_c [6.3511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlInCu2] _chemical_formula_sum '[Al4 In4 Cu8]' _cell_volume [256.1780] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2500 0.2500 0.7500 1 In In1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005044985
NdZn3CuRh
data_[Nd4Zn12Cu4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0883] _cell_length_b [12.9119] _cell_length_c [5.4015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdZn3CuRh] _chemical_formula_sum '[Nd4 Zn12 Cu4 Rh4]' _cell_volume [424.6225] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2869 0.2500 1 Zn Zn1 8 0.2043 0.5000 0.0000 1 Zn Zn2 4 0.0000 0.1390 0.7500 1 Cu Cu3 4 0.0000 0.0698 0.2500 1 Rh Rh4 4 0.0000 0.3454 0.7500 1 ]
ALEX_PBE
agm004899873
NaY2NpO8
data_[Na1Y2Np1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4945] _cell_length_b [7.0222] _cell_length_c [5.4968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2990] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaY2NpO8] _chemical_formula_sum '[Na1 Y2 Np1 O8]' _cell_volume [173.4820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.5000 0.0000 1 Y Y1 2 0.5000 0.2408 0.5000 1 Np Np2 1 0.0000 0.0000 0.0000 1 O O3 4 0.2286 0.2099 0.1494 1 O O4 2 0.1580 0.5000 0.5484 1 O O5 2 0.2659 0.0000 0.6758 1 ]
ALEX_PBE
agm004790855
CaAl4PtRh2
data_[Ca3Al12Pt3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2294] _cell_length_b [4.2294] _cell_length_c [27.2334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaAl4PtRh2] _chemical_formula_sum '[Ca3 Al12 Pt3 Rh6]' _cell_volume [421.8811] _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 Al Al1 6 0.0000 0.0000 0.1312 1 Al Al2 6 0.0000 0.0000 0.4056 1 Rh Rh3 6 0.0000 0.0000 0.2306 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
410045
Y2ErBi
data_[Y8Er4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7027] _cell_length_b [7.7027] _cell_length_c [7.7027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2ErBi] _chemical_formula_sum '[Y8 Er4 Bi4]' _cell_volume [457.0188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004381830
YRe2Se
data_[Y1Re2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3450] _cell_length_b [4.2336] _cell_length_c [5.1937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YRe2Se] _chemical_formula_sum '[Y1 Re2 Se1]' _cell_volume [73.5486] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Re Re1 1 0.0000 0.5000 0.0000 1 Re Re2 1 0.5000 0.0000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004514119
Th2TiAs4Rh3
data_[Th2Ti1As4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3244] _cell_length_b [4.3244] _cell_length_c [10.1613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Th2TiAs4Rh3] _chemical_formula_sum '[Th2 Ti1 As4 Rh3]' _cell_volume [190.0223] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.5000 0.2381 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.6392 1 As As3 1 0.0000 0.0000 0.0000 1 As As4 1 0.5000 0.5000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.8821 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004894040
AcY(NiH4)2
data_[Ac3Y3Ni6H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4916] _cell_length_b [4.4916] _cell_length_c [20.9440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcY(NiH4)2] _chemical_formula_sum '[Ac3 Y3 Ni6 H24]' _cell_volume [365.9319] _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 0.5000 1 Y Y1 3 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.0000 0.0000 0.2529 1 H H3 18 0.0370 0.5185 0.0525 1 H H4 6 0.0000 0.0000 0.1768 1 ]
ALEX_PBE
agm006186688
ThRh4
data_[Th1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9189] _cell_length_b [4.9189] _cell_length_c [4.9189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ThRh4] _chemical_formula_sum '[Th1 Rh4]' _cell_volume [119.0184] _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 0.5000 0.5000 0.5000 1 Rh Rh1 3 0.0000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006074534
AcLa5Sm4
data_[Ac2La10Sm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.9471] _cell_length_b [9.5201] _cell_length_c [11.6096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [AcLa5Sm4] _chemical_formula_sum '[Ac2 La10 Sm8]' _cell_volume [767.8265] _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 0.2496 0.3182 0.7181 1 Ac Ac1 2 0.0000 0.0000 0.8354 1 La La2 2 0.0000 0.5000 0.2158 1 Sm Sm3 4 0.0000 0.3110 0.9930 1 Sm Sm4 4 0.2464 0.0000 0.5412 1 ]
ALEX_PBE
agm001957578
SrHoAu2
data_[Sr3Ho3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9860] _cell_length_b [4.9860] _cell_length_c [15.1967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrHoAu2] _chemical_formula_sum '[Sr3 Ho3 Au6]' _cell_volume [327.1839] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2142 1 ]
ALEX_PBE
agm001662515
Rb2HgPAu
data_[Rb2Hg1P1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6931] _cell_length_b [6.6931] _cell_length_c [4.5544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2HgPAu] _chemical_formula_sum '[Rb2 Hg1 P1 Au1]' _cell_volume [204.0289] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005597535
Tb3(PmEr3)2
data_[Tb6Pm4Er12] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1450] _cell_length_b [10.4632] _cell_length_c [11.5468] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2388] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3(PmEr3)2] _chemical_formula_sum '[Tb6 Pm4 Er12]' _cell_volume [734.7544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3360 0.0000 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.0000 0.1739 0.5000 1 Er Er3 8 0.2377 0.1672 0.2463 1 Er Er4 4 0.2367 0.5000 0.2532 1 ]
ALEX_PBE
agm001969288
PrBiRh2
data_[Pr3Bi3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6917] _cell_length_b [4.6917] _cell_length_c [13.7215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrBiRh2] _chemical_formula_sum '[Pr3 Bi3 Rh6]' _cell_volume [261.5700] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Bi Bi1 3 -0.0000 -0.0000 0.5000 1 Rh Rh2 6 0.0000 0.0000 0.2174 1 ]
ALEX_PBE
agm001758973
RbSiP2Cl
data_[Rb1Si1P2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4917] _cell_length_b [4.4917] _cell_length_c [6.6008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSiP2Cl] _chemical_formula_sum '[Rb1 Si1 P2 Cl1]' _cell_volume [133.1731] _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 Si Si1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005138646
Np2AlFe5B2
data_[Np4Al2Fe10B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0172] _cell_length_b [9.0172] _cell_length_c [2.9836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Np2AlFe5B2] _chemical_formula_sum '[Np4 Al2 Fe10 B4]' _cell_volume [242.5963] _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 [ Np Np0 4 0.1782 0.3218 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Fe Fe2 8 0.0705 0.7758 0.5000 1 Fe Fe3 2 0.0000 0.5000 0.5000 1 B B4 4 0.1185 0.6185 0.0000 1 ]
ALEX_SCAN
agm004146172
SrY2Tl
data_[Sr1Y2Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6555] _cell_length_b [4.7774] _cell_length_c [7.1220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrY2Tl] _chemical_formula_sum '[Sr1 Y2 Tl1]' _cell_volume [124.3769] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5198 1 Y Y1 1 0.0000 0.0000 0.9918 1 Y Y2 1 0.5000 0.5000 0.2153 1 Tl Tl3 1 0.5000 0.5000 0.7731 1 ]
ALEX_PBE
agm005627091
Hf2Zr4Sc3
data_[Hf4Zr8Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3265] _cell_length_b [7.8675] _cell_length_c [9.3123] _cell_angle_alpha [76.4507] _cell_angle_beta [70.2183] _cell_angle_gamma [78.2723] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Hf2Zr4Sc3] _chemical_formula_sum '[Hf4 Zr8 Sc6]' _cell_volume [420.1077] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.2033 0.5297 0.8435 1 Hf Hf1 2 0.4859 0.8270 0.6083 1 Zr Zr2 2 0.0207 0.1725 0.3936 1 Zr Zr3 2 0.0988 0.1323 0.7261 1 Zr Zr4 2 0.1782 0.1710 0.0487 1 Zr Zr5 2 0.2838 0.4799 0.1695 1 Sc Sc6 2 0.2429 0.4828 0.5226 1 Sc Sc7 2 0.3312 0.8303 0.9478 1 Sc Sc8 2 0.4142 0.8337 0.2782 1 ]
ALEX_PBE
agm001589943
CaAlGe2W
data_[Ca1Al1Ge2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1713] _cell_length_b [5.1713] _cell_length_c [4.8225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAlGe2W] _chemical_formula_sum '[Ca1 Al1 Ge2 W1]' _cell_volume [128.9633] _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 Al Al1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005864650
Sm4NiGe
data_[Sm64Ni16Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.6877] _cell_length_b [13.6877] _cell_length_c [13.6877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sm4NiGe] _chemical_formula_sum '[Sm64 Ni16 Ge16]' _cell_volume [2564.4574] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24 0.0000 0.0000 0.3060 1 Sm Sm1 24 0.0601 0.2500 0.7500 1 Sm Sm2 16 0.1456 0.1456 0.1456 1 Ni Ni3 16 0.1429 0.3571 0.1429 1 Ge Ge4 16 0.0974 0.0974 0.9026 1 ]
ALEX_PBE
agm003565877
Pm5HoEr3
data_[Pm20Ho4Er12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.2404] _cell_length_b [9.2404] _cell_length_c [14.2458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pm5HoEr3] _chemical_formula_sum '[Pm20 Ho4 Er12]' _cell_volume [1216.3809] _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 16 0.2017 0.2983 0.6321 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.0000 0.5000 0.2500 1 Er Er3 8 0.1099 0.6099 0.5000 1 Er Er4 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm004738301
LaSm2Dy2Y
data_[La2Sm4Dy4Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.9852] _cell_length_b [16.4248] _cell_length_c [3.5382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [LaSm2Dy2Y] _chemical_formula_sum '[La2 Sm4 Dy4 Y2]' _cell_volume [405.9332] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2473 0.3403 0.0000 1 Dy Dy2 4 0.2491 0.1558 0.5000 1 Y Y3 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002364686
Ca2HoBiO6
data_[Ca6Ho3Bi3O18] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.8284] _cell_length_b [5.8284] _cell_length_c [14.5059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ca2HoBiO6] _chemical_formula_sum '[Ca6 Ho3 Bi3 O18]' _cell_volume [426.7467] _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 6 0.0000 0.0000 0.2791 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Bi Bi2 3 -0.0000 0.0000 0.5000 1 O O3 18 0.0249 0.6219 0.2557 1 ]
OQMD
496822
Dy2TeRh
data_[Dy8Te4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2202] _cell_length_b [7.2202] _cell_length_c [7.2202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2TeRh] _chemical_formula_sum '[Dy8 Te4 Rh4]' _cell_volume [376.4036] _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 [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003478602
Nd2Al5Pt
data_[Nd4Al10Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.2321] _cell_length_b [6.2321] _cell_length_c [9.1281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Nd2Al5Pt] _chemical_formula_sum '[Nd4 Al10 Pt2]' _cell_volume [354.5305] _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 0.2437 1 Al Al1 8 0.2172 0.2172 0.4915 1 Al Al2 2 0.0000 0.0000 0.2690 1 Pt Pt3 2 0.0000 0.0000 0.9996 1 ]
ALEX_PBE
agm005032628
LiYPuS3
data_[Li2Y2Pu2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1036] _cell_length_b [3.8117] _cell_length_c [8.4097] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0589] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiYPuS3] _chemical_formula_sum '[Li2 Y2 Pu2 S6]' _cell_volume [254.9390] _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 0.0878 0.7500 0.0811 1 Y Y1 2 0.1750 0.7500 0.7144 1 Pu Pu2 2 0.3399 0.2500 0.3261 1 S S3 2 0.0930 0.7500 0.3659 1 S S4 2 0.2117 0.2500 0.9826 1 S S5 2 0.4114 0.2500 0.6641 1 ]
ALEX_SCAN
agm004078902
Sr2InRe
data_[Sr6In3Re3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3675] _cell_length_b [3.3675] _cell_length_c [31.9018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2InRe] _chemical_formula_sum '[Sr6 In3 Re3]' _cell_volume [313.3064] _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 [ Sr Sr0 6 0.0000 0.0000 0.2589 1 In In1 3 -0.0000 -0.0000 0.5000 1 Re Re2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1045433
TaBe2Cr
data_[Ta4Be8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7989] _cell_length_b [5.7989] _cell_length_c [5.7989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaBe2Cr] _chemical_formula_sum '[Ta4 Be8 Cr4]' _cell_volume [194.9984] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.2500 0.2500 0.2500 1 Cr Cr3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1672505
Nd3Gd2ErCoTe2
data_[Nd6Gd4Er2Co2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9994] _cell_length_b [14.7322] _cell_length_c [8.5043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Nd3Gd2ErCoTe2] _chemical_formula_sum '[Nd6 Gd4 Er2 Co2 Te4]' _cell_volume [501.0765] _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 0.5000 0.2019 0.7981 1 Nd Nd1 2 0.5000 0.0000 0.4040 1 Gd Gd2 4 0.0000 0.1161 0.1161 1 Er Er3 2 0.0000 0.0000 0.7679 1 Co Co4 2 0.5000 0.0000 0.9996 1 Te Te5 4 0.0000 0.1666 0.5001 1 ]
ALEX_PBE
agm001180109
UMnZn4
data_[U4Mn4Zn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4020] _cell_length_b [7.4020] _cell_length_c [7.4020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UMnZn4] _chemical_formula_sum '[U4 Mn4 Zn16]' _cell_volume [405.5472] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.7500 1 Zn Zn2 16 0.1242 0.3758 0.3758 1 ]
ALEX_PBE
agm005617588
HoTm3Tl2
data_[Ho2Tm6Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.0241] _cell_length_b [9.8521] _cell_length_c [6.7717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [HoTm3Tl2] _chemical_formula_sum '[Ho2 Tm6 Tl4]' _cell_volume [335.1870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.4575 0.5479 1 Tm Tm1 2 0.0000 0.1877 0.1687 1 Tm Tm2 2 0.5000 0.0427 0.4529 1 Tm Tm3 2 0.5000 0.3095 0.8310 1 Tl Tl4 2 0.0000 0.1319 0.7077 1 Tl Tl5 2 0.5000 0.3677 0.2918 1 ]
ALEX_PBE
agm001172354
LaEuCd4
data_[La4Eu4Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.6110] _cell_length_b [8.6110] _cell_length_c [8.6110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaEuCd4] _chemical_formula_sum '[La4 Eu4 Cd16]' _cell_volume [638.4926] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.2500 0.2500 0.7500 1 Cd Cd2 16 0.1254 0.3746 0.3746 1 ]
OQMD
305011
NdSc
data_[Nd1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8733] _cell_length_b [3.8733] _cell_length_c [3.8733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdSc] _chemical_formula_sum '[Nd1 Sc1]' _cell_volume [58.1087] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 ]
OQMD
1257150
RbGdCoSe3
data_[Rb4Gd4Co4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1117] _cell_length_b [15.4235] _cell_length_c [10.9161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbGdCoSe3] _chemical_formula_sum '[Rb4 Gd4 Co4 Se12]' _cell_volume [692.2583] _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 0.2580 0.7500 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.4679 0.2500 1 Se Se3 8 0.0000 0.3787 0.0703 1 Se Se4 4 0.0000 0.0598 0.2500 1 ]
ALEX_PBE
agm004895621
CsSc2UCl8
data_[Cs3Sc6U3Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 U 1.3800 1.7500 0.9913 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.8236] _cell_length_b [6.8236] _cell_length_c [29.1244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsSc2UCl8] _chemical_formula_sum '[Cs3 Sc6 U3 Cl24]' _cell_volume [1174.4049] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 -0.0000 0.0000 0.5000 1 Sc Sc1 6 0.0000 0.0000 0.2619 1 U U2 3 0.0000 0.0000 0.0000 1 Cl Cl3 18 0.0099 0.6968 0.6131 1 Cl Cl4 6 0.0000 0.0000 0.1802 1 ]
ALEX_PBE
agm001361545
LiAcErGa
data_[Li4Ac4Er4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5582] _cell_length_b [7.5582] _cell_length_c [7.5582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAcErGa] _chemical_formula_sum '[Li4 Ac4 Er4 Ga4]' _cell_volume [431.7701] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Er Er2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001606561
RbNa2SCl
data_[Rb1Na2S1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1864] _cell_length_b [5.1864] _cell_length_c [6.5349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNa2SCl] _chemical_formula_sum '[Rb1 Na2 S1 Cl1]' _cell_volume [175.7781] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001927693
NpTiIr2
data_[Np3Ti3Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8202] _cell_length_b [2.8202] _cell_length_c [28.5975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NpTiIr2] _chemical_formula_sum '[Np3 Ti3 Ir6]' _cell_volume [196.9745] _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 [ Np Np0 3 -0.0000 -0.0000 0.5000 1 Ti Ti1 3 0.0000 0.0000 0.0000 1 Ir Ir2 6 0.0000 0.0000 0.2592 1 ]
ALEX_PBE
agm004919278
Tb4PrErSe8
data_[Tb12Pr3Er3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.4990] _cell_length_b [8.4990] _cell_length_c [20.7413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb4PrErSe8] _chemical_formula_sum '[Tb12 Pr3 Er3 Se24]' _cell_volume [1297.4974] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.1678 0.3356 0.8331 1 Tb Tb1 3 0.0000 0.0000 0.3757 1 Pr Pr2 3 0.0000 0.0000 0.6242 1 Er Er3 3 0.0000 0.0000 0.0007 1 Se Se4 9 0.0217 0.5109 0.7511 1 Se Se5 9 0.1827 0.3654 0.5808 1 Se Se6 3 0.0000 0.0000 0.2435 1 Se Se7 3 0.0000 0.0000 0.7605 1 ]
ALEX_PBE
agm005660964
Nd2Ho12Tm5
data_[Nd4Ho24Tm10] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7891] _cell_length_b [9.9561] _cell_length_c [7.7155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Ho12Tm5] _chemical_formula_sum '[Nd4 Ho24 Tm10]' _cell_volume [1212.7711] _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 0.2188 0.0000 1 Ho Ho1 8 0.1059 0.2744 0.6073 1 Ho Ho2 8 0.1966 0.2383 0.2024 1 Ho Ho3 4 0.0509 0.5000 0.2904 1 Ho Ho4 4 0.1609 0.0000 0.8747 1 Tm Tm5 4 0.1475 0.5000 0.9164 1 Tm Tm6 4 0.2455 0.0000 0.5044 1 Tm Tm7 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002572715
P3IrAu
data_[P3Ir1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6263] _cell_length_b [4.6263] _cell_length_c [4.6263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [P3IrAu] _chemical_formula_sum '[P3 Ir1 Au1]' _cell_volume [99.0132] _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 [ P P0 3 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002507457
Li3VGe
data_[Li3V1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6659] _cell_length_b [4.6659] _cell_length_c [4.6659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li3VGe] _chemical_formula_sum '[Li3 V1 Ge1]' _cell_volume [101.5815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.5000 1 V V1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001304044
TbHoOsPt
data_[Tb4Ho4Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8879] _cell_length_b [6.8879] _cell_length_c [6.8879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbHoOsPt] _chemical_formula_sum '[Tb4 Ho4 Os4 Pt4]' _cell_volume [326.7809] _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 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1122178
MgZnTe2
data_[Mg4Zn4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3805] _cell_length_b [7.3805] _cell_length_c [7.3805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZnTe2] _chemical_formula_sum '[Mg4 Zn4 Te8]' _cell_volume [402.0342] _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 Zn Zn1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.0000 0.0000 0.0000 1 Te Te3 4 0.2500 0.2500 0.2500 1 ]
OQMD
900688
KNdAg
data_[K4Nd4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2934] _cell_length_b [7.2934] _cell_length_c [7.2934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KNdAg] _chemical_formula_sum '[K4 Nd4 Ag4]' _cell_volume [387.9688] _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 0.2500 0.2500 0.7500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]