Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm004750354
K2TlSb2Pt
data_[K8Tl4Sb8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.6884] _cell_length_b [14.9326] _cell_length_c [7.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K2TlSb2Pt] _chemical_formula_sum '[K8 Tl4 Sb8 Pt4]' _cell_volume [831.3592] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2455 0.3323 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.2500 1 Sb Sb2 8 0.1924 0.4127 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001434250
CaPRhN2
data_[Ca1P1Rh1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9004] _cell_length_b [3.9004] _cell_length_c [5.2009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaPRhN2] _chemical_formula_sum '[Ca1 P1 Rh1 N2]' _cell_volume [79.1215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003479279
Y2TmCd5
data_[Y4Tm2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1157] _cell_length_b [5.1157] _cell_length_c [14.9674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2TmCd5] _chemical_formula_sum '[Y4 Tm2 Cd10]' _cell_volume [391.7083] _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 0.0000 0.0000 0.2598 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.0000 0.5000 0.1178 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005881942
Ac3Se3S
data_[Ac12Se12S4] 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 [Imma] _cell_length_a [8.7274] _cell_length_b [8.9536] _cell_length_c [12.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Ac3Se3S] _chemical_formula_sum '[Ac12 Se12 S4]' _cell_volume [978.3209] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.0075 0.7500 1 Ac Ac1 4 0.0000 0.2500 0.0009 1 Se Se2 8 0.2461 0.0000 0.0000 1 Se Se3 4 0.0000 0.2500 0.2517 1 S S4 4 0.0000 0.2500 0.7595 1 ]
ALEX_PBE
agm002349271
PuOs2Au
data_[Pu3Os6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7102] _cell_length_b [4.7102] _cell_length_c [13.5222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PuOs2Au] _chemical_formula_sum '[Pu3 Os6 Au3]' _cell_volume [259.8141] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 3 -0.0000 -0.0000 0.5000 1 Os Os1 6 0.0000 0.0000 0.3232 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005170911
SmBe2CuPd5
data_[Sm1Be2Cu1Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4021] _cell_length_b [4.4021] _cell_length_c [7.0436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmBe2CuPd5] _chemical_formula_sum '[Sm1 Be2 Cu1 Pd5]' _cell_volume [136.4964] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.5000 0.5000 0.1603 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.5000 0.2111 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005452522
BaTePb4
data_[Ba4Te4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.3514] _cell_length_b [9.3514] _cell_length_c [9.3514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaTePb4] _chemical_formula_sum '[Ba4 Te4 Pb16]' _cell_volume [817.7557] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.2500 0.2500 0.2500 1 Pb Pb2 16 0.1253 0.1253 0.6253 1 ]
ALEX_PBE
agm002856480
MnZnIr2
data_[Mn4Zn4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8992] _cell_length_b [6.8992] _cell_length_c [5.2295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnZnIr2] _chemical_formula_sum '[Mn4 Zn4 Ir8]' _cell_volume [248.9221] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2208 0.2500 0.6250 1 ]
ALEX_SCAN
agm002251361
Gd3MnAl3Ge2
data_[Gd3Mn1Al3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9110] _cell_length_b [6.9110] _cell_length_c [4.2159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Gd3MnAl3Ge2] _chemical_formula_sum '[Gd3 Mn1 Al3 Ge2]' _cell_volume [174.3819] _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 3 0.0000 0.4110 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Al Al2 3 0.0000 0.7702 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm005122035
HfTh2Sc
data_[Hf3Th6Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4089] _cell_length_b [3.4089] _cell_length_c [32.9421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HfTh2Sc] _chemical_formula_sum '[Hf3 Th6 Sc3]' _cell_volume [331.5230] _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 [ Th Th0 3 0.0000 0.0000 0.0827 1 Th Th1 3 0.0000 0.0000 0.2509 1 Hf Hf2 3 0.0000 0.0000 0.6685 1 Sc Sc3 3 0.0000 0.0000 0.4979 1 ]
ALEX_PBE
agm002766222
GeRhBr2
data_[Ge3Rh3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6552] _cell_length_b [3.6552] _cell_length_c [26.2327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GeRhBr2] _chemical_formula_sum '[Ge3 Rh3 Br6]' _cell_volume [303.5178] _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 [ Ge Ge0 3 0.0000 0.0000 0.0000 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.1081 1 ]
ALEX_SCAN
agm001549002
LiZn2SnPb
data_[Li1Zn2Sn1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0751] _cell_length_b [5.0751] _cell_length_c [4.9886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZn2SnPb] _chemical_formula_sum '[Li1 Zn2 Sn1 Pb1]' _cell_volume [128.4931] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002955078
Ba2SrAl2
data_[Ba4Sr2Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9571] _cell_length_b [9.9571] _cell_length_c [3.7946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2SrAl2] _chemical_formula_sum '[Ba4 Sr2 Al4]' _cell_volume [376.2096] _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 0.1279 0.3721 0.0000 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.1707 0.6707 0.5000 1 ]
ALEX_PBE
agm002622644
TlW3Au
data_[Tl1W3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8917] _cell_length_b [4.8917] _cell_length_c [4.8917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlW3Au] _chemical_formula_sum '[Tl1 W3 Au1]' _cell_volume [117.0499] _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 [ Tl Tl0 1 0.5000 0.5000 0.5000 1 W W1 3 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002957761
Ta2TcAs2
data_[Ta4Tc2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9423] _cell_length_b [6.9423] _cell_length_c [3.4066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2TcAs2] _chemical_formula_sum '[Ta4 Tc2 As4]' _cell_volume [164.1838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1474 0.6474 0.5000 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1517 0.3483 0.0000 1 ]
ALEX_PBE
agm003738601
BiPbO4
data_[Bi2Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [5.6407] _cell_length_b [5.1830] _cell_length_c [6.1569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [30] _chemical_formula_structural [BiPbO4] _chemical_formula_sum '[Bi2 Pb2 O8]' _cell_volume [180.0042] _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 [ Bi Bi0 2 0.0000 0.0000 0.8260 1 Pb Pb1 2 0.5000 0.0000 0.1756 1 O O2 4 0.1731 0.7236 0.5984 1 O O3 4 0.3258 0.2310 0.9008 1 ]
ALEX_PBE
agm003962540
Ta2IrCl
data_[Ta2Ir1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9143] _cell_length_b [2.9263] _cell_length_c [8.0955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ta2IrCl] _chemical_formula_sum '[Ta2 Ir1 Cl1]' _cell_volume [69.0398] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.5000 0.0000 0.2663 1 Ir Ir1 1 0.0000 0.5000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001563484
Na2HfGaF
data_[Na2Hf1Ga1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9268] _cell_length_b [5.9268] _cell_length_c [4.0356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2HfGaF] _chemical_formula_sum '[Na2 Hf1 Ga1 F1]' _cell_volume [141.7591] _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 2 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005926001
Y4HgAu3
data_[Y4Hg1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6358] _cell_length_b [5.1479] _cell_length_c [10.2908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Y4HgAu3] _chemical_formula_sum '[Y4 Hg1 Au3]' _cell_volume [192.6071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.2574 1 Y Y1 1 0.0000 0.0000 0.0000 1 Y Y2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.5000 0.5000 0.0000 1 Au Au4 2 0.5000 0.0000 0.2464 1 Au Au5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004593308
Cs2RbCr2Cl7
data_[Cs4Rb2Cr4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0890] _cell_length_b [5.0890] _cell_length_c [26.9323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2RbCr2Cl7] _chemical_formula_sum '[Cs4 Rb2 Cr4 Cl14]' _cell_volume [697.4817] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.1816 1 Rb Rb1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.0000 0.0000 0.4075 1 Cl Cl3 8 0.0000 0.5000 0.0905 1 Cl Cl4 4 0.0000 0.0000 0.3156 1 Cl Cl5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002718509
AgPtO2
data_[Ag4Pt4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7412] _cell_length_b [5.7412] _cell_length_c [5.7412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgPtO2] _chemical_formula_sum '[Ag4 Pt4 O8]' _cell_volume [189.2333] _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 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003283581
TlZn2
data_[Tl8Zn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.6188] _cell_length_b [3.6188] _cell_length_c [38.0725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TlZn2] _chemical_formula_sum '[Tl8 Zn16]' _cell_volume [498.5807] _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 [ Tl Tl0 8 0.0000 0.0000 0.0887 1 Zn Zn1 8 0.0000 0.0000 0.2497 1 Zn Zn2 8 0.0000 0.0000 0.4492 1 ]
MP
mp-27723
USeO5
data_[U2Se2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.2775] _cell_length_b [9.5562] _cell_length_c [5.8351] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9948] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [USeO5] _chemical_formula_sum '[U2 Se2 O10]' _cell_volume [235.5847] _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 [ U U0 2 0.0000 0.0000 0.0000 1 Se Se1 2 0.3640 0.7500 0.7085 1 O O2 4 0.0543 0.5869 0.2765 1 O O3 4 0.4891 0.6062 0.8828 1 O O4 2 0.0061 0.2500 0.2027 1 ]
ALEX_PBE
agm005622205
Ac3NdHg2
data_[Ac3Nd1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0024] _cell_length_b [4.0024] _cell_length_c [13.4272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac3NdHg2] _chemical_formula_sum '[Ac3 Nd1 Hg2]' _cell_volume [215.0915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.3057 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.5000 0.5000 0.5000 1 Hg Hg3 2 0.5000 0.5000 0.1561 1 ]
ALEX_PBE
agm006133523
Ho6BeZn5
data_[Ho12Be2Zn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9815] _cell_length_b [7.0914] _cell_length_c [14.9000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho6BeZn5] _chemical_formula_sum '[Ho12 Be2 Zn10]' _cell_volume [526.3531] _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 8 0.0000 0.2456 0.1636 1 Ho Ho1 4 0.0000 0.2586 0.5000 1 Be Be2 2 0.0000 0.0000 0.0000 1 Zn Zn3 4 0.0000 0.0000 0.3333 1 Zn Zn4 4 0.0000 0.5000 0.3307 1 Zn Zn5 2 0.0000 0.5000 0.0000 1 ]