Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm003827761
NiWAu2
data_[Ni3W3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8531] _cell_length_b [2.8531] _cell_length_c [26.9556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NiWAu2] _chemical_formula_sum '[Ni3 W3 Au6]' _cell_volume [190.0213] _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 [ Ni Ni0 3 -0.0000 -0.0000 0.5000 1 W W1 3 0.0000 0.0000 0.0000 1 Au Au2 6 0.0000 0.0000 0.2460 1 ]
ALEX_PBE
agm001504343
BiPdRuC2
data_[Bi1Pd1Ru1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4502] _cell_length_b [4.4502] _cell_length_c [5.0661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiPdRuC2] _chemical_formula_sum '[Bi1 Pd1 Ru1 C2]' _cell_volume [100.3292] _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 [ Bi Bi0 1 0.5000 0.5000 0.0000 1 Ru Ru1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 C C3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004688317
K3La3GaSe8
data_[K9La9Ga3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6520] _cell_length_b [8.6520] _cell_length_c [23.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3La3GaSe8] _chemical_formula_sum '[K9 La9 Ga3 Se24]' _cell_volume [1520.1147] _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 La La1 9 0.0000 0.5000 0.0000 1 Ga Ga2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0342 0.5171 0.7311 1 Se Se4 6 0.0000 0.0000 0.2623 1 ]
ALEX_PBE
agm004003327
TaSiHg2
data_[Ta2Si2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.6336] _cell_length_b [4.6589] _cell_length_c [9.6455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TaSiHg2] _chemical_formula_sum '[Ta2 Si2 Hg4]' _cell_volume [163.2837] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.2722 1 Si Si1 2 0.0000 0.0000 0.4653 1 Hg Hg2 2 0.0000 0.0000 0.0315 1 Hg Hg3 2 0.0000 0.5000 0.7310 1 ]
ALEX_PBE
agm005621828
Cs2Hg4Bi3
data_[Cs8Hg16Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.8235] _cell_length_b [19.0839] _cell_length_c [9.8239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Cs2Hg4Bi3] _chemical_formula_sum '[Cs8 Hg16 Bi12]' _cell_volume [1279.2604] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.0000 0.1082 0.9055 1 Hg Hg1 8 0.0000 0.1805 0.5239 1 Hg Hg2 8 0.2500 0.0590 0.2500 1 Bi Bi3 8 0.2500 0.2200 0.2500 1 Bi Bi4 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001195857
Gd2AgSb
data_[Gd2Ag1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0910] _cell_length_b [5.0910] _cell_length_c [4.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2AgSb] _chemical_formula_sum '[Gd2 Ag1 Sb1]' _cell_volume [103.6957] _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 [ Gd Gd0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
OQMD
546473
HfBi2Sb
data_[Hf4Bi8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5231] _cell_length_b [7.5231] _cell_length_c [7.5231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfBi2Sb] _chemical_formula_sum '[Hf4 Bi8 Sb4]' _cell_volume [425.7913] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Bi Bi1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005034850
MnNiH3Rh
data_[Mn2Ni2H6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.6032] _cell_length_b [2.8460] _cell_length_c [7.1569] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [MnNiH3Rh] _chemical_formula_sum '[Mn2 Ni2 H6 Rh2]' _cell_volume [91.7452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.1551 0.2500 0.1914 1 Ni Ni1 2 0.3524 0.2500 0.8699 1 H H2 2 0.0455 0.2500 0.6795 1 H H3 2 0.2689 0.7500 0.9964 1 H H4 2 0.4645 0.7500 0.3325 1 Rh Rh5 2 0.2633 0.7500 0.5446 1 ]
ALEX_PBE
agm003603429
FeNiIr
data_[Fe4Ni4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2802] _cell_length_b [2.6594] _cell_length_c [5.2158] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1605] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [FeNiIr] _chemical_formula_sum '[Fe4 Ni4 Ir4]' _cell_volume [151.7132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1586 0.0000 0.5772 1 Ni Ni1 4 0.0003 0.5000 0.7475 1 Ir Ir2 4 0.1682 0.0000 0.0942 1 ]
ALEX_PBE
agm001266673
CeMgAg
data_[Ce1Mg1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.0427] _cell_length_b [5.0427] _cell_length_c [3.2251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeMgAg] _chemical_formula_sum '[Ce1 Mg1 Ag1]' _cell_volume [71.0227] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.6667 0.3333 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm005586951
Zr2ZnAu
data_[Zr4Zn2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2830] _cell_length_b [3.3550] _cell_length_c [11.0462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Zr2ZnAu] _chemical_formula_sum '[Zr4 Zn2 Au2]' _cell_volume [158.7284] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.8949 1 Zr Zr1 2 0.5000 0.0000 0.2193 1 Zn Zn2 2 0.5000 0.0000 0.4777 1 Au Au3 2 0.0000 0.0000 0.6235 1 ]
ALEX_PBE
agm005145418
La2ZnHgO5
data_[La4Zn2Hg2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9644] _cell_length_b [6.9644] _cell_length_c [5.7887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2ZnHgO5] _chemical_formula_sum '[La4 Zn2 Hg2 O10]' _cell_volume [280.7715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1764 0.3236 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 O O3 8 0.1363 0.6363 0.2483 1 O O4 2 0.0000 0.0000 0.5000 1 ]
MP
mp-1093654
Y2CuHg
data_[Y4Cu2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.6826] _cell_length_b [11.8785] _cell_length_c [16.7417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y2CuHg] _chemical_formula_sum '[Y4 Cu2 Hg2]' _cell_volume [2323.2856] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2384 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005822263
Th6ZnCu
data_[Th12Zn2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1223] _cell_length_b [5.1223] _cell_length_c [17.2446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th6ZnCu] _chemical_formula_sum '[Th12 Zn2 Cu2]' _cell_volume [452.4632] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0000 0.5000 0.1049 1 Th Th1 4 0.0000 0.0000 0.2503 1 Zn Zn2 2 0.0000 0.0000 0.5000 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003771918
NaLi6Ag
data_[Na1Li6Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.0988] _cell_length_b [6.0988] _cell_length_c [4.8727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaLi6Ag] _chemical_formula_sum '[Na1 Li6 Ag1]' _cell_volume [156.9625] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Li Li1 3 0.1737 0.3474 0.5000 1 Li Li2 3 0.5079 0.0157 0.0000 1 Ag Ag3 1 0.6667 0.3333 0.5000 1 ]
OQMD
1720669
MgMn(PbO3)2
data_[Mg4Mn4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7577] _cell_length_b [7.7577] _cell_length_c [7.7577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgMn(PbO3)2] _chemical_formula_sum '[Mg4 Mn4 Pb8 O24]' _cell_volume [466.8788] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.0000 0.2587 1 ]
ALEX_PBE
agm005661244
Ti2PtRh3
data_[Ti16Pt8Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.1159] _cell_length_b [8.1159] _cell_length_c [11.4827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Ti2PtRh3] _chemical_formula_sum '[Ti16 Pt8 Rh24]' _cell_volume [756.3426] _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 [ Ti Ti0 16 0.0000 0.1950 0.9002 1 Rh Rh1 16 0.2063 0.2063 0.5000 1 Pt Pt2 8 0.0000 0.0000 0.2947 1 Rh Rh3 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm001452640
ScMnTlN2
data_[Sc1Mn1Tl1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1045] _cell_length_b [4.1045] _cell_length_c [5.9242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScMnTlN2] _chemical_formula_sum '[Sc1 Mn1 Tl1 N2]' _cell_volume [99.8025] _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 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005937459
Tb3Pm12Pu
data_[Tb3Pm12Pu1] 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 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1196] _cell_length_b [5.1196] _cell_length_c [20.4462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3Pm12Pu] _chemical_formula_sum '[Tb3 Pm12 Pu1]' _cell_volume [535.8962] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2487 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Pm Pm2 4 0.0000 0.5000 0.1219 1 Pm Pm3 4 0.0000 0.5000 0.3740 1 Pm Pm4 2 0.5000 0.5000 0.2490 1 Pm Pm5 1 0.5000 0.5000 0.0000 1 Pm Pm6 1 0.5000 0.5000 0.5000 1 Pu Pu7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004720180
Tb8CSe4S3
data_[Tb24C3Se12S9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9012] _cell_length_b [7.9012] _cell_length_c [19.9034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb8CSe4S3] _chemical_formula_sum '[Tb24 C3 Se12 S9]' _cell_volume [1076.0718] _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 18 0.0248 0.5124 0.7382 1 Tb Tb1 6 0.0000 0.0000 0.2577 1 Se Se2 9 0.0000 0.5000 0.5000 1 C C3 3 -0.0000 -0.0000 0.0000 1 Se Se4 3 -0.0000 -0.0000 0.5000 1 S S5 9 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006084807
Ac4SeS5
data_[Ac8Se2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2827] _cell_length_b [4.5785] _cell_length_c [7.4899] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0008] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4SeS5] _chemical_formula_sum '[Ac8 Se2 S10]' _cell_volume [626.1036] _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 4 0.0513 0.0000 0.7421 1 Ac Ac1 4 0.1977 0.5000 0.2464 1 Se Se2 2 0.0000 0.5000 0.0000 1 S S3 4 0.1696 0.0000 0.4951 1 S S4 4 0.1750 0.0000 0.9912 1 S S5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003760510
LiFePd5
data_[Li2Fe2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.1485] _cell_length_b [6.8260] _cell_length_c [6.7836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiFePd5] _chemical_formula_sum '[Li2 Fe2 Pd10]' _cell_volume [238.4010] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7503 1 Fe Fe1 2 0.0000 0.0000 0.8772 1 Pd Pd2 4 0.0000 0.1871 0.1979 1 Pd Pd3 4 0.2437 0.0000 0.5449 1 Pd Pd4 2 0.0000 0.5000 0.4177 1 ]
ALEX_PBE
agm004337574
ScAlOs2
data_[Sc3Al3Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8973] _cell_length_b [2.8973] _cell_length_c [26.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScAlOs2] _chemical_formula_sum '[Sc3 Al3 Os6]' _cell_volume [195.0861] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.4961 1 Al Al1 3 0.0000 0.0000 0.2580 1 Os Os2 3 0.0000 0.0000 0.0011 1 Os Os3 3 0.0000 0.0000 0.7447 1 ]
ALEX_PBE
agm003794019
Sb2RhSe
data_[Sb8Rh4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9732] _cell_length_b [6.9732] _cell_length_c [6.9732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sb2RhSe] _chemical_formula_sum '[Sb8 Rh4 Se4]' _cell_volume [339.0698] _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 [ Sb Sb0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005966130
PrIn3Pd4
data_[Pr3In9Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6040] _cell_length_b [4.6040] _cell_length_c [26.5228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrIn3Pd4] _chemical_formula_sum '[Pr3 In9 Pd12]' _cell_volume [486.8812] _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 In In1 6 0.0000 0.0000 0.7549 1 In In2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 6 0.0000 0.0000 0.1315 1 Pd Pd4 6 0.0000 0.0000 0.3971 1 ]
ALEX_PBE
agm004512552
CeNd2Ge3Ir4
data_[Ce1Nd2Ge3Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2608] _cell_length_b [4.2608] _cell_length_c [11.0877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [CeNd2Ge3Ir4] _chemical_formula_sum '[Ce1 Nd2 Ge3 Ir4]' _cell_volume [201.2933] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Nd Nd1 2 0.0000 0.5000 0.7757 1 Ge Ge2 2 0.0000 0.5000 0.1232 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.3466 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Ir Ir6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001606666
CsNaHg2Ge
data_[Cs1Na1Hg2Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7482] _cell_length_b [5.7482] _cell_length_c [5.6603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsNaHg2Ge] _chemical_formula_sum '[Cs1 Na1 Hg2 Ge1]' _cell_volume [187.0300] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005145386
LiPr2ZnO5
data_[Li2Pr4Zn2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7984] _cell_length_b [6.7984] _cell_length_c [5.8074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [LiPr2ZnO5] _chemical_formula_sum '[Li2 Pr4 Zn2 O10]' _cell_volume [268.4035] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.1754 0.6754 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1355 0.3645 0.2441 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005537486
Zr5Zn6
data_[Zr10Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6454] _cell_length_b [6.6959] _cell_length_c [13.4916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zr5Zn6] _chemical_formula_sum '[Zr10 Zn12]' _cell_volume [419.6569] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.3459 1 Zr Zr1 4 0.0000 0.5000 0.3023 1 Zr Zr2 2 0.0000 0.5000 0.0000 1 Zn Zn3 8 0.0000 0.2031 0.1435 1 Zn Zn4 4 0.0000 0.3013 0.5000 1 ]
ALEX_PBE
agm004541370
Ca2Mn2Si2C
data_[Ca4Mn4Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8931] _cell_length_b [3.8931] _cell_length_c [15.1239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Mn2Si2C] _chemical_formula_sum '[Ca4 Mn4 Si4 C2]' _cell_volume [229.2217] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.1666 1 Mn Mn1 4 0.0000 0.5000 0.0000 1 Si Si2 4 0.0000 0.0000 0.4020 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005146292
La5SmDyY2
data_[La20Sm4Dy4Y8] 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 [I4/mcm] _cell_length_a [9.5686] _cell_length_b [9.5686] _cell_length_c [14.1487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [La5SmDyY2] _chemical_formula_sum '[La20 Sm4 Dy4 Y8]' _cell_volume [1295.4171] _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 16 0.2017 0.2983 0.3618 1 La La1 4 0.0000 0.0000 0.0000 1 Sm Sm2 4 0.0000 0.0000 0.2500 1 Y Y3 8 0.1084 0.3916 0.0000 1 Dy Dy4 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001582807
NbOsWN2
data_[Nb1Os1W1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7605] _cell_length_b [3.7605] _cell_length_c [5.7429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbOsWN2] _chemical_formula_sum '[Nb1 Os1 W1 N2]' _cell_volume [81.2126] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1748798
Sc2PdBr8
data_[Sc4Pd2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9931] _cell_length_b [8.5032] _cell_length_c [7.5687] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5417] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2PdBr8] _chemical_formula_sum '[Sc4 Pd2 Br16]' _cell_volume [832.2963] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2073 0.0000 0.3254 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.1093 0.2154 0.1398 1 Br Br3 4 0.1079 0.5000 0.7033 1 Br Br4 4 0.1739 0.0000 0.6417 1 ]
ALEX_PBE
agm002330603
Sm2Mg2Ge2C
data_[Sm4Mg4Ge4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8906] _cell_length_b [4.0137] _cell_length_c [7.5193] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3174] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Mg2Ge2C] _chemical_formula_sum '[Sm4 Mg4 Ge4 C2]' _cell_volume [289.1507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0623 0.5000 0.2769 1 Mg Mg1 4 0.2054 0.0000 0.0950 1 Ge Ge2 4 0.1309 0.0000 0.6484 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002301801
Ba2ZrNiO6
data_[Ba8Zr4Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2570] _cell_length_b [8.2570] _cell_length_c [8.2570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2ZrNiO6] _chemical_formula_sum '[Ba8 Zr4 Ni4 O24]' _cell_volume [562.9492] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2448 1 ]
ALEX_PBE
agm005943163
La4InAg3
data_[La12In3Ag9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4602] _cell_length_b [5.4602] _cell_length_c [26.7451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4InAg3] _chemical_formula_sum '[La12 In3 Ag9]' _cell_volume [690.5491] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.1279 1 La La1 6 0.0000 0.0000 0.3790 1 In In2 3 0.0000 0.0000 0.0000 1 Ag Ag3 6 0.0000 0.0000 0.2549 1 Ag Ag4 3 -0.0000 -0.0000 0.5000 1 ]
QE_TB
JQE-644010
NaRu2
data_[Na2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.0890] _cell_length_b [4.1227] _cell_length_c [5.1168] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3086] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NaRu2] _chemical_formula_sum '[Na2 Ru4]' _cell_volume [118.8333] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.4718 0.5000 0.1060 1 Ru Ru1 2 0.0187 0.5000 0.5415 1 Ru Ru2 2 0.2168 0.0000 0.7088 1 ]
ALEX_SCAN
agm002231354
GdIO
data_[Gd2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9346] _cell_length_b [3.9346] _cell_length_c [9.2579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GdIO] _chemical_formula_sum '[Gd2 I2 O2]' _cell_volume [143.3250] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.5000 0.1214 1 I I1 2 0.0000 0.5000 0.6777 1 O O2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003627045
Ce2TeO
data_[Ce8Te4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.4424] _cell_length_b [6.4255] _cell_length_c [11.8147] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Ce2TeO] _chemical_formula_sum '[Ce8 Te4 O4]' _cell_volume [431.9844] _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 0.0545 0.2415 0.0748 1 Ce Ce1 4 0.2931 0.2110 0.8247 1 Te Te2 4 0.3917 0.2858 0.3738 1 O O3 4 0.0018 0.1009 0.8817 1 ]
ALEX_PBE
agm001472525
FeBiSb2O
data_[Fe1Bi1Sb2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6669] _cell_length_b [5.6669] _cell_length_c [3.6342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeBiSb2O] _chemical_formula_sum '[Fe1 Bi1 Sb2 O1]' _cell_volume [116.7093] _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 [ Fe Fe0 1 0.5000 0.5000 0.0000 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003536685
ErTh2Sc9
data_[Er1Th2Sc9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [10.6711] _cell_length_b [10.6711] _cell_length_c [3.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ErTh2Sc9] _chemical_formula_sum '[Er1 Th2 Sc9]' _cell_volume [318.9436] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 Th Th1 2 0.3333 0.6667 0.0000 1 Sc Sc2 6 0.1708 0.3416 0.5000 1 Sc Sc3 3 0.0000 0.5000 0.0000 1 ]
OQMD
461802
Pu2TaAs
data_[Pu8Ta4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0102] _cell_length_b [7.0102] _cell_length_c [7.0102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pu2TaAs] _chemical_formula_sum '[Pu8 Ta4 As4]' _cell_volume [344.4948] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002889311
Os2SeI
data_[Os8Se4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6042] _cell_length_b [4.6042] _cell_length_c [15.7086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Os2SeI] _chemical_formula_sum '[Os8 Se4 I4]' _cell_volume [332.9978] _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 [ Os Os0 8 0.1646 0.2500 0.6250 1 Se Se1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
OQMD
881146
SrLiHo
data_[Sr4Li4Ho4] 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 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6314] _cell_length_b [7.6314] _cell_length_c [7.6314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLiHo] _chemical_formula_sum '[Sr4 Li4 Ho4]' _cell_volume [444.4325] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004646621
Cs3Pm2PrTe6
data_[Cs6Pm4Pr2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0887] _cell_length_b [14.0089] _cell_length_c [9.3459] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7761] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Pm2PrTe6] _chemical_formula_sum '[Cs6 Pm4 Pr2 Te12]' _cell_volume [1013.9397] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1661 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Pm Pm2 4 0.0000 0.3333 0.0000 1 Pr Pr3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2332 0.1683 0.1947 1 Te Te5 4 0.2283 0.5000 0.1945 1 ]
QE_TB
JQE-17661
AgC2N
data_[Ag1C2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [2.4399] _cell_length_b [2.4399] _cell_length_c [3.4908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [AgC2N] _chemical_formula_sum '[Ag1 C2 N1]' _cell_volume [20.7807] _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 C C1 2 0.0000 0.5000 0.2481 1 N N2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002484763
GeMoPd3
data_[Ge1Mo1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6122] _cell_length_b [4.6122] _cell_length_c [4.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GeMoPd3] _chemical_formula_sum '[Ge1 Mo1 Pd3]' _cell_volume [98.1128] _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 [ Ge Ge0 1 0.0000 0.0000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005713803
Na4Ga5Au6
data_[Na16Ga20Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.5328] _cell_length_b [19.5027] _cell_length_c [14.0205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Na4Ga5Au6] _chemical_formula_sum '[Na16 Ga20 Au24]' _cell_volume [1239.4330] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3037 0.4832 1 Na Na1 4 0.0000 0.3756 0.7824 1 Na Na2 4 0.0000 0.4293 0.2850 1 Na Na3 4 0.0000 0.4501 0.0010 1 Ga Ga4 4 0.0000 0.0098 0.1583 1 Ga Ga5 4 0.0000 0.1453 0.4408 1 Ga Ga6 4 0.0000 0.1528 0.1220 1 Ga Ga7 4 0.0000 0.1871 0.8045 1 Ga Ga8 4 0.0000 0.3012 0.1250 1 Au Au9 4 0.0000 0.0296 0.3457 1 Au Au10 4 0.0000 0.0955 0.9461 1 Au Au11 4 0.0000 0.1253 0.6331 1 Au Au12 4 0.0000 0.2370 0.2874 1 Au Au13 4 0.0000 0.2854 0.9413 1 Au Au14 4 0.0000 0.4242 0.5996 1 ]
ALEX_PBE
agm001644322
CsMg2ZnPt
data_[Cs1Mg2Zn1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2446] _cell_length_b [5.2446] _cell_length_c [5.1123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsMg2ZnPt] _chemical_formula_sum '[Cs1 Mg2 Zn1 Pt1]' _cell_volume [140.6165] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005040476
NdPaMoN3
data_[Nd2Pa2Mo2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pa 1.5000 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4654] _cell_length_b [3.3453] _cell_length_c [7.8434] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7173] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NdPaMoN3] _chemical_formula_sum '[Nd2 Pa2 Mo2 N6]' _cell_volume [194.1098] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.1562 0.7500 0.6849 1 Pa Pa1 2 0.3570 0.2500 0.3312 1 Mo Mo2 2 0.1092 0.7500 0.0809 1 N N3 2 0.1322 0.7500 0.3564 1 N N4 2 0.1789 0.2500 0.9266 1 N N5 2 0.4201 0.2500 0.6162 1 ]
ALEX_PBE
agm001930636
Hf2CdPt
data_[Hf6Cd3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5122] _cell_length_b [3.5122] _cell_length_c [24.8349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2CdPt] _chemical_formula_sum '[Hf6 Cd3 Pt3]' _cell_volume [265.3123] _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 [ Hf Hf0 6 0.0000 0.0000 0.2622 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002942745
Se2SI2
data_[Se4S2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8717] _cell_length_b [3.8717] _cell_length_c [18.0401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Se2SI2] _chemical_formula_sum '[Se4 S2 I4]' _cell_volume [270.4247] _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 [ Se Se0 4 0.0000 0.5000 0.2500 1 S S1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.4121 1 ]
ALEX_SCAN
agm003802794
LaAl2Mo
data_[La2Al4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0174] _cell_length_b [8.4975] _cell_length_c [3.0154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaAl2Mo] _chemical_formula_sum '[La2 Al4 Mo2]' _cell_volume [154.1878] _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 Al Al1 4 0.2500 0.2500 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003436769
Er3CdAu2
data_[Er3Cd1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6300] _cell_length_b [3.6300] _cell_length_c [10.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er3CdAu2] _chemical_formula_sum '[Er3 Cd1 Au2]' _cell_volume [141.6940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.3221 1 Er Er1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Au Au3 2 0.5000 0.5000 0.1665 1 ]
ALEX_PBE
agm001790514
MnBeSe2Br
data_[Mn1Be1Se2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4865] _cell_length_b [4.4865] _cell_length_c [5.2852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnBeSe2Br] _chemical_formula_sum '[Mn1 Be1 Se2 Br1]' _cell_volume [106.3818] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1532513
Zn3Rh2F2
data_[Zn6Rh4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.8661] _cell_length_b [21.8090] _cell_length_c [2.8371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zn3Rh2F2] _chemical_formula_sum '[Zn6 Rh4 F4]' _cell_volume [177.3379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.1541 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.4267 0.0000 1 F F3 4 0.0000 0.3001 0.0000 1 ]
ALEX_PBE
agm005488503
In5Re3
data_[In10Re6] 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 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9664] _cell_length_b [8.8380] _cell_length_c [4.4269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [In5Re3] _chemical_formula_sum '[In10 Re6]' _cell_volume [311.6859] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.2209 0.5000 1 In In1 4 0.2500 0.2500 0.0000 1 In In2 2 0.0000 0.0000 0.0000 1 Re Re3 4 0.1866 0.5000 0.5000 1 Re Re4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004069046
SrLi2Sb
data_[Sr2Li4Sb2] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.0906] _cell_length_b [5.6050] _cell_length_c [7.5379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrLi2Sb] _chemical_formula_sum '[Sr2 Li4 Sb2]' _cell_volume [215.0767] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.7613 1 Li Li1 2 0.0000 0.0000 0.2338 1 Li Li2 2 0.0000 0.5000 0.9692 1 Sb Sb3 2 0.0000 0.5000 0.5356 1 ]
ALEX_PBE
agm005724465
Mg11Cd9Sn4
data_[Mg22Cd18Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [14.0061] _cell_length_b [19.4257] _cell_length_c [4.1236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg11Cd9Sn4] _chemical_formula_sum '[Mg22 Cd18 Sn8]' _cell_volume [1121.9427] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2335 0.1719 0.0000 1 Mg Mg1 4 0.0000 0.1718 0.0000 1 Mg Mg2 4 0.0000 0.3462 0.0000 1 Mg Mg3 4 0.2368 0.0000 0.0000 1 Mg Mg4 2 0.0000 0.0000 0.0000 1 Cd Cd5 8 0.1140 0.0853 0.5000 1 Cd Cd6 8 0.1175 0.2528 0.5000 1 Cd Cd7 2 0.0000 0.5000 0.5000 1 Sn Sn8 8 0.1567 0.4066 0.5000 1 ]
OQMD
1594390
Ta2Re
data_[Ta16Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.4985] _cell_length_b [7.4985] _cell_length_c [7.4985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ta2Re] _chemical_formula_sum '[Ta16 Re8]' _cell_volume [421.6296] _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 [ Ta Ta0 16 0.1250 0.1250 0.1250 1 Re Re1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003758801
La5TlRu
data_[La20Tl4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6948] _cell_length_b [7.3830] _cell_length_c [12.1284] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La5TlRu] _chemical_formula_sum '[La20 Tl4 Ru4]' _cell_volume [906.4707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1223 0.3231 0.0517 1 La La1 8 0.2240 0.1943 0.6348 1 La La2 4 0.0000 0.0060 0.7500 1 Tl Tl3 4 0.0000 0.4571 0.7500 1 Ru Ru4 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004179931
K2InMo
data_[K2In1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.0501] _cell_length_b [4.5665] _cell_length_c [9.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4735] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [K2InMo] _chemical_formula_sum '[K2 In1 Mo1]' _cell_volume [137.7498] _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 0.0396 0.0000 0.9252 1 K K1 1 0.7281 0.5000 0.3258 1 In In2 1 0.3802 0.5000 0.6524 1 Mo Mo3 1 0.8521 0.0000 0.5966 1 ]
OQMD
1617002
Yb2H2BrClO2
data_[Yb2H2Br1Cl1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8354] _cell_length_b [3.8354] _cell_length_c [9.9681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Yb2H2BrClO2] _chemical_formula_sum '[Yb2 H2 Br1 Cl1 O2]' _cell_volume [126.9899] _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 [ Yb Yb0 1 0.0000 0.0000 0.5035 1 Yb Yb1 1 0.3333 0.6667 0.9877 1 H H2 1 0.6667 0.3333 0.3414 1 H H3 1 0.6667 0.3333 0.8281 1 Br Br4 1 0.0000 0.0000 0.1859 1 Cl Cl5 1 0.3333 0.6667 0.6838 1 O O6 1 0.6667 0.3333 0.4398 1 O O7 1 0.6667 0.3333 0.9262 1 ]
ALEX_PBE
agm003563084
Ag3BrF5
data_[Ag12Br4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6603] _cell_length_b [7.1936] _cell_length_c [8.9776] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7393] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag3BrF5] _chemical_formula_sum '[Ag12 Br4 F20]' _cell_volume [634.9380] _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 [ Ag Ag0 4 0.1290 0.5000 0.6938 1 Ag Ag1 4 0.1735 0.5000 0.1598 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 Br Br4 4 0.1346 0.0000 0.3074 1 F F5 8 0.1378 0.2061 0.6782 1 F F6 4 0.0000 0.2908 0.0000 1 F F7 4 0.0793 0.5000 0.3273 1 F F8 4 0.2408 0.0000 0.0110 1 ]
ALEX_PBE
agm004563497
Ba2Li2DySe4
data_[Ba4Li4Dy2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5407] _cell_length_b [4.2466] _cell_length_c [7.6443] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3185] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Li2DySe4] _chemical_formula_sum '[Ba4 Li4 Dy2 Se8]' _cell_volume [473.1018] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1336 0.0000 0.5581 1 Li Li1 4 0.1798 0.5000 0.9930 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0173 0.5000 0.7532 1 Se Se4 4 0.2024 0.0000 0.1906 1 ]
ALEX_SCAN
agm002328007
YAlPd2
data_[Y3Al3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3605] _cell_length_b [4.3605] _cell_length_c [13.3259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YAlPd2] _chemical_formula_sum '[Y3 Al3 Pd6]' _cell_volume [219.4371] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.5000 1 Pd Pd2 6 0.0000 0.0000 0.7842 1 ]
ALEX_PBE
agm001140181
Dy2ThZn
data_[Dy2Th1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5619] _cell_length_b [3.5619] _cell_length_c [8.5455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2ThZn] _chemical_formula_sum '[Dy2 Th1 Zn1]' _cell_volume [108.4197] _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 [ Dy Dy0 2 0.5000 0.5000 0.2111 1 Th Th1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005483665
Li5C
data_[Li10C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8497] _cell_length_b [9.9953] _cell_length_c [3.8057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li5C] _chemical_formula_sum '[Li10 C2]' _cell_volume [146.4386] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1295 0.5000 1 Li Li1 4 0.0000 0.3586 0.0000 1 Li Li2 2 0.0000 0.5000 0.5000 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002646545
Be2VI
data_[Be8V4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2894] _cell_length_b [6.2894] _cell_length_c [6.2894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2VI] _chemical_formula_sum '[Be8 V4 I4]' _cell_volume [248.7828] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003528045
Y8Ni2Pd
data_[Y16Ni4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4436] _cell_length_b [5.0533] _cell_length_c [6.6626] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y8Ni2Pd] _chemical_formula_sum '[Y16 Ni4 Pd2]' _cell_volume [565.3274] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0375 0.0000 0.7870 1 Y Y1 4 0.0917 0.5000 0.4575 1 Y Y2 4 0.1734 0.5000 0.9851 1 Y Y3 4 0.2017 0.0000 0.3364 1 Ni Ni4 4 0.1849 0.0000 0.7298 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003886842
AlTlMo2
data_[Al1Tl1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8413] _cell_length_b [4.4399] _cell_length_c [5.5252] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AlTlMo2] _chemical_formula_sum '[Al1 Tl1 Mo2]' _cell_volume [68.6280] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.0000 1 Mo Mo2 2 0.2961 0.0000 0.2862 1 ]
ALEX_PBE
agm006134759
Nb6Pd5Au
data_[Nb12Pd10Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0067] _cell_length_b [8.3515] _cell_length_c [11.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nb6Pd5Au] _chemical_formula_sum '[Nb12 Pd10 Au2]' _cell_volume [399.8641] _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 [ Nb Nb0 8 0.0000 0.2524 0.1681 1 Nb Nb1 4 0.0000 0.2452 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.3324 1 Pd Pd3 4 0.0000 0.5000 0.3330 1 Pd Pd4 2 0.0000 0.5000 0.0000 1 Au Au5 2 0.0000 0.0000 0.0000 1 ]
OQMD
1712248
HfAg2F6
data_[Hf4Ag8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8098] _cell_length_b [7.8098] _cell_length_c [7.8098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfAg2F6] _chemical_formula_sum '[Hf4 Ag8 F24]' _cell_volume [476.3464] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 F F2 24 0.0000 0.0000 0.2542 1 ]
ALEX_PBE
agm001367279
LiPrZnRh
data_[Li4Pr4Zn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7194] _cell_length_b [6.7194] _cell_length_c [6.7194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPrZnRh] _chemical_formula_sum '[Li4 Pr4 Zn4 Rh4]' _cell_volume [303.3846] _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 Pr Pr1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006048374
Pd4Pt4Rh
data_[Pd8Pt8Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.3541] _cell_length_b [8.3541] _cell_length_c [3.9588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pd4Pt4Rh] _chemical_formula_sum '[Pd8 Pt8 Rh2]' _cell_volume [276.2871] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 8 0.0000 0.3320 0.0000 1 Pt Pt1 8 0.1656 0.8344 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002814434
ScAsCl2
data_[Sc4As4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1062] _cell_length_b [9.1062] _cell_length_c [5.4910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScAsCl2] _chemical_formula_sum '[Sc4 As4 Cl8]' _cell_volume [455.3341] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1040 0.2500 0.6250 1 ]
ALEX_SCAN
agm002316208
HfSi2Rh
data_[Hf4Si8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4895] _cell_length_b [17.8373] _cell_length_c [3.9498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HfSi2Rh] _chemical_formula_sum '[Hf4 Si8 Rh4]' _cell_volume [245.8497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.4145 0.2500 1 Si Si1 4 0.0000 0.0355 0.2500 1 Si Si2 4 0.0000 0.2424 0.7500 1 Rh Rh3 4 0.0000 0.1656 0.2500 1 ]
ALEX_PBE
agm006002745
Hf3Co8Tc
data_[Hf9Co24Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8161] _cell_length_b [4.8161] _cell_length_c [23.6160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hf3Co8Tc] _chemical_formula_sum '[Hf9 Co24 Tc3]' _cell_volume [474.3893] _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 [ Hf Hf0 3 0.0000 0.0000 0.3761 1 Hf Hf1 3 0.0000 0.0000 0.5061 1 Hf Hf2 3 0.0000 0.0000 0.9924 1 Co Co3 9 0.0002 0.5001 0.4385 1 Co Co4 9 0.0019 0.5009 0.9376 1 Co Co5 3 0.0000 0.0000 0.1880 1 Co Co6 3 0.0000 0.0000 0.6876 1 Tc Tc7 3 0.0000 0.0000 0.8717 1 ]
ALEX_PBE
agm001465926
CaAl2PtRh
data_[Ca1Al2Pt1Rh1] 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 [P4/mmm] _cell_length_a [5.2295] _cell_length_b [5.2295] _cell_length_c [4.8108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAl2PtRh] _chemical_formula_sum '[Ca1 Al2 Pt1 Rh1]' _cell_volume [131.5666] _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 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003907784
MgTe2P
data_[Mg2Te4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8978] _cell_length_b [3.8978] _cell_length_c [19.1389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MgTe2P] _chemical_formula_sum '[Mg2 Te4 P2]' _cell_volume [290.7735] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5000 1 Te Te1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.7500 1 P P3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm006068403
Cs4PmBr7
data_[Cs8Pm2Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pm 1.1300 1.8500 1.1100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5975] _cell_length_b [5.6806] _cell_length_c [14.1612] _cell_angle_alpha [90.0000] _cell_angle_beta [128.4606] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs4PmBr7] _chemical_formula_sum '[Cs8 Pm2 Br14]' _cell_volume [1171.4707] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1090 0.5000 0.7617 1 Cs Cs1 4 0.2356 0.5000 0.3673 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Br Br3 4 0.0513 0.0000 0.2289 1 Br Br4 4 0.1274 0.5000 0.5144 1 Br Br5 4 0.2293 0.5000 0.1090 1 Br Br6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003127473
VAuO2
data_[V2Au2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.3106] _cell_length_b [2.8182] _cell_length_c [2.8185] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7440] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [VAuO2] _chemical_formula_sum '[V2 Au2 O4]' _cell_volume [128.9062] _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 [ V V0 2 0.0964 0.5000 0.3130 1 Au Au1 2 0.3754 0.0000 0.1846 1 O O2 2 0.0675 0.0000 0.7961 1 O O3 2 0.1955 0.5000 0.3704 1 ]
OQMD
547433
PrBi2Pb
data_[Pr4Bi8Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8961] _cell_length_b [7.8961] _cell_length_c [7.8961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrBi2Pb] _chemical_formula_sum '[Pr4 Bi8 Pb4]' _cell_volume [492.3118] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Bi Bi1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1759361
Sb3Mo
data_[Sb24Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.6494] _cell_length_b [9.6494] _cell_length_c [9.6494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Sb3Mo] _chemical_formula_sum '[Sb24 Mo8]' _cell_volume [898.4571] _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 [ Sb Sb0 24 0.0000 0.1559 0.3352 1 Mo Mo1 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004056959
CdIn2Au
data_[Cd3In6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4532] _cell_length_b [3.4532] _cell_length_c [27.1506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdIn2Au] _chemical_formula_sum '[Cd3 In6 Au3]' _cell_volume [280.3872] _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 [ Cd Cd0 3 0.0000 0.0000 0.0000 1 In In1 6 0.0000 0.0000 0.2438 1 Au Au2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004342575
TlReRh2
data_[Tl2Re2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8241] _cell_length_b [4.2508] _cell_length_c [11.8380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlReRh2] _chemical_formula_sum '[Tl2 Re2 Rh4]' _cell_volume [142.1137] _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 2 0.0000 0.0000 0.4523 1 Re Re1 2 0.0000 0.5000 0.7192 1 Rh Rh2 2 0.0000 0.0000 0.0411 1 Rh Rh3 2 0.0000 0.5000 0.2875 1 ]
QE_TB
JQE-506378
Hf3Sn2
data_[Hf3Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0642] _cell_length_b [3.0642] _cell_length_c [12.0082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Hf3Sn2] _chemical_formula_sum '[Hf3 Sn2]' _cell_volume [97.6433] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.3333 0.6667 0.3060 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.1145 1 ]
ALEX_PBE
agm006055447
Ho3Er4In
data_[Ho6Er8In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.1016] _cell_length_b [6.9587] _cell_length_c [6.1087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Ho3Er4In] _chemical_formula_sum '[Ho6 Er8 In2]' _cell_volume [471.9087] _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 4 0.2434 0.1168 0.0330 1 Ho Ho1 2 0.0000 0.3730 0.8377 1 Er Er2 4 0.2396 0.6260 0.0129 1 Er Er3 2 0.0000 0.1294 0.3669 1 Er Er4 2 0.0000 0.6301 0.3642 1 In In5 2 0.0000 0.8759 0.8543 1 ]
ALEX_PBE
agm005793671
CrNi6Rh
data_[Cr4Ni24Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.0674] _cell_length_b [7.1687] _cell_length_c [10.0948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [CrNi6Rh] _chemical_formula_sum '[Cr4 Ni24 Rh4]' _cell_volume [366.7126] _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 Ni Ni1 16 0.2500 0.2500 0.1270 1 Ni Ni2 8 0.0000 0.0000 0.2536 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003523897
Ac(ICl4)2
data_[Ac2I4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6208] _cell_length_b [7.3230] _cell_length_c [7.0554] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8603] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac(ICl4)2] _chemical_formula_sum '[Ac2 I4 Cl16]' _cell_volume [804.1738] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 I I1 4 0.2292 0.0000 0.4569 1 Cl Cl2 8 0.0916 0.2580 0.2459 1 Cl Cl3 4 0.1503 0.0000 0.7677 1 Cl Cl4 4 0.1851 0.5000 0.8047 1 ]
ALEX_PBE
agm005687020
Cs3In3Sn8
data_[Cs6In6Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6828] _cell_length_b [4.6384] _cell_length_c [11.9654] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3In3Sn8] _chemical_formula_sum '[Cs6 In6 Sn16]' _cell_volume [1015.4569] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2138 0.5000 0.6674 1 Cs Cs1 2 0.0000 0.0000 0.0000 1 In In2 4 0.1817 0.5000 0.0515 1 In In3 2 0.0000 0.0000 0.5000 1 Sn Sn4 4 0.0427 0.5000 0.7357 1 Sn Sn5 4 0.1050 0.5000 0.2514 1 Sn Sn6 4 0.1174 0.0000 0.4074 1 Sn Sn7 4 0.1525 0.0000 0.8792 1 ]
ALEX_PBE
agm005782292
Ba(CO3)2
data_[Ba4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.8169] _cell_length_b [8.3120] _cell_length_c [7.4401] _cell_angle_alpha [90.0000] _cell_angle_beta [126.2238] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba(CO3)2] _chemical_formula_sum '[Ba4 C8 O24]' _cell_volume [589.5299] _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 0.1908 0.7500 1 C C1 8 0.2281 0.4403 0.6397 1 O O2 8 0.1436 0.0682 0.1896 1 O O3 8 0.1444 0.3225 0.5887 1 O O4 8 0.1832 0.4344 0.0163 1 ]
MP
mp-17646
Yb2WO6
data_[Yb8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.6441] _cell_length_b [5.6363] _cell_length_c [11.1700] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Yb2WO6] _chemical_formula_sum '[Yb8 W4 O24]' _cell_volume [473.1146] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.1990 0.1878 0.5842 1 Yb Yb1 2 0.0000 0.2637 0.2500 1 Yb Yb2 2 0.5000 0.3311 0.2500 1 W W3 4 0.2905 0.2505 0.9003 1 O O4 4 0.0755 0.0290 0.8965 1 O O5 4 0.1452 0.4832 0.4322 1 O O6 4 0.2166 0.4576 0.7487 1 O O7 4 0.2886 0.0164 0.2879 1 O O8 4 0.3484 0.1645 0.0632 1 O O9 4 0.4803 0.3406 0.6105 1 ]
ALEX_PBE
agm002936909
Ga2Ni2Ru
data_[Ga4Ni4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3932] _cell_length_b [3.3932] _cell_length_c [11.7691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ga2Ni2Ru] _chemical_formula_sum '[Ga4 Ni4 Ru2]' _cell_volume [135.5048] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.3938 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
OQMD
442601
Ca2HfPb
data_[Ca8Hf4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7250] _cell_length_b [7.7250] _cell_length_c [7.7250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2HfPb] _chemical_formula_sum '[Ca8 Hf4 Pb4]' _cell_volume [461.0003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005991289
PmSm3Rh8
data_[Pm3Sm9Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.3896] _cell_length_b [5.3896] _cell_length_c [26.4145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PmSm3Rh8] _chemical_formula_sum '[Pm3 Sm9 Rh24]' _cell_volume [664.4937] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.1251 1 Sm Sm1 3 0.0000 0.0000 0.5000 1 Sm Sm2 3 0.0000 0.0000 0.6251 1 Sm Sm3 3 0.0000 0.0000 0.9998 1 Rh Rh4 9 0.0001 0.5000 0.5626 1 Rh Rh5 9 0.1667 0.3334 0.3957 1 Rh Rh6 3 0.0000 0.0000 0.3125 1 Rh Rh7 3 0.0000 0.0000 0.8125 1 ]
OQMD
1619053
CsMg2Zn2P3
data_[Cs1Mg2Zn2P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2178] _cell_length_b [4.2178] _cell_length_c [10.5331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [CsMg2Zn2P3] _chemical_formula_sum '[Cs1 Mg2 Zn2 P3]' _cell_volume [187.3801] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.6472 1 Zn Zn2 2 0.0000 0.5000 0.3415 1 P P3 2 0.5000 0.5000 0.2244 1 P P4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003417646
Tb2YRh3
data_[Tb2Y1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4416] _cell_length_b [3.4416] _cell_length_c [10.3179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2YRh3] _chemical_formula_sum '[Tb2 Y1 Rh3]' _cell_volume [122.2124] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.5000 0.5000 0.1668 1 Y Y1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.3323 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002382336
UCuSi
data_[U4Cu4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [3.9736] _cell_length_b [3.9736] _cell_length_c [14.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [UCuSi] _chemical_formula_sum '[U4 Cu4 Si4]' _cell_volume [221.2821] _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 0.7487 1 Cu Cu1 4 0.0000 0.0000 0.1655 1 Si Si2 4 0.0000 0.0000 0.3319 1 ]
ALEX_SCAN
agm002753745
ZrIr2Os
data_[Zr4Ir8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3332] _cell_length_b [6.3332] _cell_length_c [6.3332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrIr2Os] _chemical_formula_sum '[Zr4 Ir8 Os4]' _cell_volume [254.0259] _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 [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Ir Ir1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]