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
QE_TB
JQE-755547
Sb2Cl
data_[Sb2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9189] _cell_length_b [5.2126] _cell_length_c [4.3815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sb2Cl] _chemical_formula_sum '[Sb2 Cl1]' _cell_volume [89.5033] _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 [ Sb Sb0 2 0.0000 0.2000 0.0000 1 Cl Cl1 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm005209133
CaAcSbO
data_[Ca2Ac2Sb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7168] _cell_length_b [4.7168] _cell_length_c [9.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CaAcSbO] _chemical_formula_sum '[Ca2 Ac2 Sb2 O2]' _cell_volume [213.0172] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Ac Ac1 2 0.0000 0.5000 0.1765 1 Sb Sb2 2 0.0000 0.5000 0.7970 1 O O3 2 0.0000 0.5000 0.4256 1 ]
ALEX_PBE
agm005831641
Pb2SeCl2
data_[Pb2Se1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3970] _cell_length_b [4.3970] _cell_length_c [9.6781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pb2SeCl2] _chemical_formula_sum '[Pb2 Se1 Cl2]' _cell_volume [162.0422] _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 [ Pb Pb0 2 0.3333 0.6667 0.3127 1 Se Se1 1 0.0000 0.0000 0.5000 1 Cl Cl2 2 0.3333 0.6667 0.8394 1 ]
ALEX_PBE
agm004172071
K2AlSe
data_[K8Al4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9508] _cell_length_b [7.9508] _cell_length_c [7.9508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K2AlSe] _chemical_formula_sum '[K8 Al4 Se4]' _cell_volume [502.6055] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 K K1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005418648
KSiBr3
data_[K1Si1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4071] _cell_length_b [5.4071] _cell_length_c [5.4071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KSiBr3] _chemical_formula_sum '[K1 Si1 Br3]' _cell_volume [158.0886] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Br Br2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005860521
CuMoPd4
data_[Cu1Mo1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7587] _cell_length_b [3.9625] _cell_length_c [8.1752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuMoPd4] _chemical_formula_sum '[Cu1 Mo1 Pd4]' _cell_volume [89.3651] _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 [ Cu Cu0 1 0.0000 0.5000 0.0000 1 Mo Mo1 1 0.5000 0.0000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.3337 1 Pd Pd3 2 0.5000 0.0000 0.1661 1 ]
ALEX_PBE
agm002832013
TaNb2Ga
data_[Ta4Nb8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4618] _cell_length_b [7.4618] _cell_length_c [5.4122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaNb2Ga] _chemical_formula_sum '[Ta4 Nb8 Ga4]' _cell_volume [301.3417] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Nb Nb1 8 0.2303 0.7500 0.1250 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
OQMD
535788
LaNd2Mo
data_[La4Nd8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5611] _cell_length_b [7.5611] _cell_length_c [7.5611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaNd2Mo] _chemical_formula_sum '[La4 Nd8 Mo4]' _cell_volume [432.2784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Nd Nd1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004780472
PmTa2NiN4
data_[Pm4Ta8Ni4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2204] _cell_length_b [10.6077] _cell_length_c [10.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmTa2NiN4] _chemical_formula_sum '[Pm4 Ta8 Ni4 N16]' _cell_volume [369.8221] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.3919 0.2500 1 Ta Ta1 8 0.0000 0.1301 0.0579 1 Ni Ni2 4 0.0000 0.3381 0.7500 1 N N3 8 0.0000 0.2284 0.6070 1 N N4 4 0.0000 0.0534 0.2500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-265500
Be2W
data_[Be4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.5428] _cell_length_b [2.5428] _cell_length_c [8.4839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Be2W] _chemical_formula_sum '[Be4 W2]' _cell_volume [54.8554] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.3099 1 W W1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005817749
Ca3TlHg
data_[Ca12Tl4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4902] _cell_length_b [20.5917] _cell_length_c [5.4857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ca3TlHg] _chemical_formula_sum '[Ca12 Tl4 Hg4]' _cell_volume [620.1744] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0694 0.7500 1 Ca Ca1 4 0.0000 0.2495 0.7500 1 Ca Ca2 4 0.0000 0.4295 0.7500 1 Tl Tl3 4 0.0000 0.1558 0.2500 1 Hg Hg4 4 0.0000 0.3451 0.2500 1 ]
OQMD
1491170
Zr3Zn3NiPd2
data_[Zr3Zn3Ni1Pd2] 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 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.0698] _cell_length_b [7.0698] _cell_length_c [3.5437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zr3Zn3NiPd2] _chemical_formula_sum '[Zr3 Zn3 Ni1 Pd2]' _cell_volume [153.3891] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.6063 0.0000 1 Zn Zn1 3 0.0000 0.2517 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm005822373
RbTmSe4
data_[Rb2Tm2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.2528] _cell_length_b [6.2528] _cell_length_c [8.6740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [RbTmSe4] _chemical_formula_sum '[Rb2 Tm2 Se8]' _cell_volume [339.1254] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.5000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Se Se2 8 0.1380 0.3620 0.1955 1 ]
ALEX_PBE
agm006034911
Rb3MgCd4
data_[Rb6Mg2Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.5975] _cell_length_b [7.1510] _cell_length_c [7.3999] _cell_angle_alpha [90.0000] _cell_angle_beta [118.2502] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Rb3MgCd4] _chemical_formula_sum '[Rb6 Mg2 Cd8]' _cell_volume [633.8273] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1851 0.0713 0.0830 1 Rb Rb1 2 0.0000 0.8209 0.5000 1 Mg Mg2 2 0.0000 0.5381 0.0000 1 Cd Cd3 4 0.0718 0.3261 0.4029 1 Cd Cd4 4 0.2261 0.5976 0.3488 1 ]
ALEX_PBE
agm005620292
Ce3(Nd2Os)2
data_[Ce6Nd8Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1764] _cell_length_b [3.8365] _cell_length_c [8.9281] _cell_angle_alpha [90.0000] _cell_angle_beta [116.6290] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3(Nd2Os)2] _chemical_formula_sum '[Ce6 Nd8 Os4]' _cell_volume [525.9290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0772 0.0000 0.1845 1 Ce Ce1 2 0.0000 0.0000 0.5000 1 Nd Nd2 4 0.1191 0.5000 0.8726 1 Nd Nd3 4 0.2292 0.0000 0.6481 1 Os Os4 4 0.0898 0.5000 0.4053 1 ]
ALEX_PBE
agm004554074
KBa2(InPb)2
data_[K3Ba6In6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4695] _cell_length_b [5.4695] _cell_length_c [31.8466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KBa2(InPb)2] _chemical_formula_sum '[K3 Ba6 In6 Pb6]' _cell_volume [825.0815] _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 3 0.0000 0.0000 0.0000 1 Ba Ba1 6 0.0000 0.0000 0.1374 1 In In2 6 0.0000 0.0000 0.4276 1 Pb Pb3 6 0.0000 0.0000 0.2624 1 ]
ALEX_PBE
agm001449247
Cs2TcNiH
data_[Cs2Tc1Ni1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3325] _cell_length_b [6.3325] _cell_length_c [3.3127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2TcNiH] _chemical_formula_sum '[Cs2 Tc1 Ni1 H1]' _cell_volume [132.8405] _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 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004520013
Pm2CoP3Pt4
data_[Pm2Co1P3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2491] _cell_length_b [4.2491] _cell_length_c [9.6917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2CoP3Pt4] _chemical_formula_sum '[Pm2 Co1 P3 Pt4]' _cell_volume [174.9795] _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 [ Pm Pm0 2 0.0000 0.5000 0.7505 1 Co Co1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.3652 1 P P3 1 0.5000 0.5000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.1223 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003774422
ZnIr6Ru
data_[Zn1Ir6Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8655] _cell_length_b [3.8655] _cell_length_c [7.7206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnIr6Ru] _chemical_formula_sum '[Zn1 Ir6 Ru1]' _cell_volume [115.3621] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Ir Ir1 4 0.0000 0.5000 0.2545 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 Ir Ir3 1 0.5000 0.5000 0.0000 1 Ir Ir4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005875255
Tb2Pm4Ho
data_[Tb8Pm16Ho4] 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 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.3480] _cell_length_b [11.3515] _cell_length_c [15.5785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Tb2Pm4Ho] _chemical_formula_sum '[Tb8 Pm16 Ho4]' _cell_volume [945.7277] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.1069 0.6564 1 Pm Pm1 8 0.0000 0.0986 0.1938 1 Pm Pm2 8 0.0000 0.2050 0.4297 1 Ho Ho3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001199954
CaBi2Pb
data_[Ca1Bi2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0623] _cell_length_b [5.0623] _cell_length_c [4.8506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaBi2Pb] _chemical_formula_sum '[Ca1 Bi2 Pb1]' _cell_volume [124.3069] _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 Bi Bi1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004593943
Ac6SnGe2Br3
data_[Ac12Sn2Ge4Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.1104] _cell_length_b [4.7006] _cell_length_c [9.1999] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0289] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6SnGe2Br3] _chemical_formula_sum '[Ac12 Sn2 Ge4 Br6]' _cell_volume [853.6121] _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 0.0096 0.0000 0.2501 1 Ac Ac1 4 0.1665 0.5000 0.1089 1 Ac Ac2 4 0.1737 0.5000 0.5687 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 Ge Ge4 4 0.1678 0.0000 0.3365 1 Br Br5 4 0.1643 0.0000 0.8336 1 Br Br6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005441799
K2Co
data_[K4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9664] _cell_length_b [5.9664] _cell_length_c [7.5811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [K2Co] _chemical_formula_sum '[K4 Co2]' _cell_volume [233.7170] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 K K1 2 0.3333 0.6667 0.2500 1 Co Co2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm005858639
Th3TlC2
data_[Th6Tl2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.5107] _cell_length_b [3.6877] _cell_length_c [11.3065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Th3TlC2] _chemical_formula_sum '[Th6 Tl2 C4]' _cell_volume [271.4626] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0071 0.5000 0.7273 1 Th Th1 2 0.0000 0.0000 0.0000 1 Tl Tl2 2 0.2500 0.0000 0.4850 1 C C3 2 0.2500 0.0000 0.8094 1 C C4 2 0.2500 0.5000 0.1073 1 ]
ALEX_PBE
agm001449078
YVIn2O
data_[Y1V1In2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4240] _cell_length_b [5.4240] _cell_length_c [3.7503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YVIn2O] _chemical_formula_sum '[Y1 V1 In2 O1]' _cell_volume [110.3316] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 V V1 1 0.5000 0.5000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005126406
KBa2Sr
data_[K3Ba6Sr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4322] _cell_length_b [4.4322] _cell_length_c [44.7688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KBa2Sr] _chemical_formula_sum '[K3 Ba6 Sr3]' _cell_volume [761.6396] _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 3 0.0000 0.0000 0.5000 1 Ba Ba1 3 0.0000 0.0000 0.0792 1 Ba Ba2 3 0.0000 0.0000 0.2541 1 Sr Sr3 3 0.0000 0.0000 0.6666 1 ]
ALEX_PBE
agm004877271
V2SnPbO8
data_[V2Sn1Pb1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6844] _cell_length_b [5.6844] _cell_length_c [6.9615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [V2SnPbO8] _chemical_formula_sum '[V2 Sn1 Pb1 O8]' _cell_volume [194.8102] _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 [ V V0 2 0.3333 0.6667 0.7627 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1612 0.3224 0.6891 1 O O4 2 0.3333 0.6667 0.0011 1 ]
ALEX_PBE
agm004809489
BaCa2PrHg4
data_[Ba3Ca6Pr3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5159] _cell_length_b [5.5159] _cell_length_c [27.4081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaCa2PrHg4] _chemical_formula_sum '[Ba3 Ca6 Pr3 Hg12]' _cell_volume [722.1814] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Ca Ca1 6 0.0000 0.0000 0.2485 1 Pr Pr2 3 -0.0000 -0.0000 0.5000 1 Hg Hg3 6 0.0000 0.0000 0.1288 1 Hg Hg4 6 0.0000 0.0000 0.3816 1 ]
QE_TB
JQE-541361
KBr
data_[K3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6891] _cell_length_b [4.6891] _cell_length_c [11.1587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KBr] _chemical_formula_sum '[K3 Br3]' _cell_volume [212.4866] _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 3 0.0000 0.0000 0.0000 1 Br Br1 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004685031
Ac8Pt(RhI)3
data_[Ac24Pt3Rh9I9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8038] _cell_length_b [8.8038] _cell_length_c [25.7095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac8Pt(RhI)3] _chemical_formula_sum '[Ac24 Pt3 Rh9 I9]' _cell_volume [1725.7183] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 18 0.0050 0.5025 0.7715 1 Ac Ac1 6 0.0000 0.0000 0.2291 1 Rh Rh2 9 0.0000 0.5000 0.5000 1 Pt Pt3 3 0.0000 0.0000 0.5000 1 I I4 9 0.0000 0.5000 0.0000 1 ]
OQMD
525671
TmScFe2
data_[Tm4Sc4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4179] _cell_length_b [6.4179] _cell_length_c [6.4179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmScFe2] _chemical_formula_sum '[Tm4 Sc4 Fe8]' _cell_volume [264.3477] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Fe Fe2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003360196
Tb5(MgSc2)2
data_[Tb10Mg4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3496] _cell_length_b [8.5991] _cell_length_c [21.9613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb5(MgSc2)2] _chemical_formula_sum '[Tb10 Mg4 Sc8]' _cell_volume [632.5687] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.2967 0.3544 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.5000 0.0941 1 Sc Sc3 4 0.0000 0.1793 0.5000 1 Sc Sc4 4 0.0000 0.5000 0.2293 1 ]
ALEX_SCAN
agm004195518
CdMoRu2
data_[Cd1Mo1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7588] _cell_length_b [4.0050] _cell_length_c [5.4946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdMoRu2] _chemical_formula_sum '[Cd1 Mo1 Ru2]' _cell_volume [60.7104] _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 [ Cd Cd0 1 0.0000 0.0000 0.4914 1 Mo Mo1 1 0.5000 0.5000 0.7881 1 Ru Ru2 1 0.0000 0.0000 0.9927 1 Ru Ru3 1 0.5000 0.5000 0.2279 1 ]
ALEX_PBE
agm003756805
KNa4In
data_[K4Na16In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7528] _cell_length_b [8.6345] _cell_length_c [6.9542] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2531] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KNa4In] _chemical_formula_sum '[K4 Na16 In4]' _cell_volume [937.5265] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2221 0.0000 0.6436 1 Na Na1 8 0.1088 0.2009 0.0536 1 Na Na2 4 0.0000 0.2103 0.5000 1 Na Na3 4 0.1619 0.5000 0.7328 1 In In4 4 0.0316 0.5000 0.2287 1 ]
ALEX_PBE
agm004587646
Na2Sm(ThTe3)2
data_[Na4Sm2Th4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7063] _cell_length_b [13.3765] _cell_length_c [8.0924] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5142] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Sm(ThTe3)2] _chemical_formula_sum '[Na4 Sm2 Th4 Te12]' _cell_volume [791.0177] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1661 0.0000 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Th Th2 4 0.0000 0.3331 0.5000 1 Te Te3 8 0.2482 0.8338 0.7402 1 Te Te4 4 0.2435 0.5000 0.7397 1 ]
ALEX_PBE
agm003760539
SrLiCa5
data_[Sr4Li4Ca20] 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 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2660] _cell_length_b [9.3522] _cell_length_c [12.4184] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5387] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SrLiCa5] _chemical_formula_sum '[Sr4 Li4 Ca20]' _cell_volume [1274.4718] _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 0.0000 0.0643 0.2500 1 Li Li1 4 0.2500 0.2500 0.0000 1 Ca Ca2 8 0.1144 0.3707 0.4949 1 Ca Ca3 8 0.2217 0.3756 0.2531 1 Ca Ca4 4 0.0000 0.3483 0.7500 1 ]
ALEX_PBE
agm001026717
HoNpB
data_[Ho4Np4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0043] _cell_length_b [3.5575] _cell_length_c [7.3346] _cell_angle_alpha [90.0000] _cell_angle_beta [119.6208] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HoNpB] _chemical_formula_sum '[Ho4 Np4 B4]' _cell_volume [226.9267] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0816 0.0000 0.8689 1 Np Np1 4 0.1878 0.5000 0.5416 1 B B2 4 0.1672 0.5000 0.1916 1 ]
ALEX_PBE
agm001912008
LiTcRuRh
data_[Li4Tc4Ru4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0102] _cell_length_b [6.0102] _cell_length_c [6.0102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTcRuRh] _chemical_formula_sum '[Li4 Tc4 Ru4 Rh4]' _cell_volume [217.1046] _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 0.2500 1 Tc Tc1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001741344
CrInO2F
data_[Cr1In1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0806] _cell_length_b [4.0806] _cell_length_c [3.9458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrInO2F] _chemical_formula_sum '[Cr1 In1 O2 F1]' _cell_volume [65.7034] _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 [ Cr Cr0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1223825
PdRh
data_[Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6304] _cell_length_b [5.6304] _cell_length_c [5.6304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PdRh] _chemical_formula_sum '[Pd4 Rh4]' _cell_volume [178.4920] _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 [ Pd Pd0 4 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2500 0.2500 0.7500 1 ]
MP
mp-758821
Li2Fe2Si2O9
data_[Li8Fe8Si8O36] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.5180] _cell_length_b [5.1712] _cell_length_c [14.2718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Li2Fe2Si2O9] _chemical_formula_sum '[Li8 Fe8 Si8 O36]' _cell_volume [628.6523] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0462 0.3754 0.3417 1 Fe Fe1 8 0.1545 0.1201 0.6694 1 Si Si2 8 0.1547 0.2134 0.9716 1 O O3 8 0.0122 0.2767 0.5775 1 O O4 8 0.1551 0.2088 0.0875 1 O O5 8 0.1775 0.4452 0.7328 1 O O6 8 0.2244 0.0622 0.4322 1 O O7 4 0.0000 0.0350 0.2500 1 ]
ALEX_PBE
agm005000315
AcNdDy2Er
data_[Ac4Nd4Dy8Er4] 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 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.4799] _cell_length_b [17.6164] _cell_length_c [6.4704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcNdDy2Er] _chemical_formula_sum '[Ac4 Nd4 Dy8 Er4]' _cell_volume [738.6236] _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 4 0.0000 0.3411 0.7500 1 Nd Nd1 4 0.0000 0.1530 0.7500 1 Dy Dy2 8 0.2482 0.0000 0.0000 1 Er Er3 4 0.0000 0.2493 0.2500 1 ]
ALEX_PBE
agm005630319
NbNi2Ir
data_[Nb2Ni4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3061] _cell_length_b [5.3697] _cell_length_c [4.6642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [NbNi2Ir] _chemical_formula_sum '[Nb2 Ni4 Ir2]' _cell_volume [107.8490] _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 2 0.0000 0.0000 0.1590 1 Ni Ni1 4 0.0000 0.2493 0.6577 1 Ir Ir2 2 0.0000 0.5000 0.1852 1 ]
OQMD
857882
TbYAg
data_[Tb4Y4Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9619] _cell_length_b [6.9619] _cell_length_c [6.9619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbYAg] _chemical_formula_sum '[Tb4 Y4 Ag4]' _cell_volume [337.4312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003649046
ZrNb4Re5
data_[Zr1Nb4Re5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2209] _cell_length_b [3.2209] _cell_length_c [16.1847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrNb4Re5] _chemical_formula_sum '[Zr1 Nb4 Re5]' _cell_volume [167.9082] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.0000 0.0000 0.2023 1 Nb Nb2 2 0.0000 0.0000 0.4009 1 Re Re3 2 0.5000 0.5000 0.1071 1 Re Re4 2 0.5000 0.5000 0.3032 1 Re Re5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002052625
CaCdAuSe
data_[Ca2Cd2Au2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9772] _cell_length_b [3.9772] _cell_length_c [12.7181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaCdAuSe] _chemical_formula_sum '[Ca2 Cd2 Au2 Se2]' _cell_volume [201.1810] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.6418 1 Cd Cd1 2 0.0000 0.0000 0.3357 1 Au Au2 2 0.0000 0.0000 0.8822 1 Se Se3 2 0.0000 0.0000 0.1034 1 ]
ALEX_PBE
agm003467092
Er2Tm5In
data_[Er8Tm20In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3295] _cell_length_b [11.7543] _cell_length_c [15.2745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er2Tm5In] _chemical_formula_sum '[Er8 Tm20 In4]' _cell_volume [956.8602] _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 [ Er Er0 8 0.0000 0.2791 0.1340 1 Tm Tm1 8 0.0000 0.1107 0.5535 1 Tm Tm2 8 0.0000 0.4149 0.5878 1 Tm Tm3 4 0.0000 0.0261 0.2500 1 In In4 4 0.0000 0.2513 0.7500 1 ]
ALEX_PBE
agm004288424
ScFeIr2
data_[Sc1Fe1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1654] _cell_length_b [3.1654] _cell_length_c [6.1677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScFeIr2] _chemical_formula_sum '[Sc1 Fe1 Ir2]' _cell_volume [61.7983] _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 0.5007 1 Fe Fe1 1 0.5000 0.5000 0.7865 1 Ir Ir2 1 0.0000 0.0000 0.9636 1 Ir Ir3 1 0.5000 0.5000 0.2492 1 ]
ALEX_PBE
agm001596085
Zr2NbSI
data_[Zr2Nb1S1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2098] _cell_length_b [5.2098] _cell_length_c [5.1424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2NbSI] _chemical_formula_sum '[Zr2 Nb1 S1 I1]' _cell_volume [139.5785] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 S S2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
OQMD
885109
PrSnRh
data_[Pr4Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7485] _cell_length_b [6.7485] _cell_length_c [6.7485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrSnRh] _chemical_formula_sum '[Pr4 Sn4 Rh4]' _cell_volume [307.3481] _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 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004545533
Ac2La2RhAu2
data_[Ac4La4Rh2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0830] _cell_length_b [4.2183] _cell_length_c [8.0726] _cell_angle_alpha [90.0000] _cell_angle_beta [117.1120] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2La2RhAu2] _chemical_formula_sum '[Ac4 La4 Rh2 Au4]' _cell_volume [457.1811] _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 0.0359 0.5000 0.7712 1 La La1 4 0.2034 0.0000 0.2603 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 Au Au3 4 0.1244 0.0000 0.5621 1 ]
ALEX_PBE
agm005617492
Ho2(ZnCd2)3
data_[Ho2Zn3Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.0059] _cell_length_b [8.0059] _cell_length_c [4.4275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ho2(ZnCd2)3] _chemical_formula_sum '[Ho2 Zn3 Cd6]' _cell_volume [245.7581] _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 [ Ho Ho0 2 0.3333 0.6667 0.0000 1 Zn Zn1 3 0.0000 0.3941 0.5000 1 Cd Cd2 3 0.0000 0.2116 0.0000 1 Cd Cd3 3 0.0000 0.7140 0.5000 1 ]
OQMD
1500986
Er(ZrGa)2
data_[Er2Zr4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5112] _cell_length_b [7.5112] _cell_length_c [3.7502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Er(ZrGa)2] _chemical_formula_sum '[Er2 Zr4 Ga4]' _cell_volume [211.5843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.1750 0.3250 0.5000 1 Ga Ga2 4 0.1208 0.6208 0.0000 1 ]
ALEX_PBE
agm004875512
CsTh(CuBr4)2
data_[Cs2Th2Cu4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1490] _cell_length_b [7.8426] _cell_length_c [10.7099] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3999] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsTh(CuBr4)2] _chemical_formula_sum '[Cs2 Th2 Cu4 Br16]' _cell_volume [930.6150] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.5000 1 Th Th1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1379 0.5000 0.7821 1 Br Br3 8 0.0120 0.2498 0.1953 1 Br Br4 4 0.1718 0.5000 0.5743 1 Br Br5 4 0.2420 0.5000 0.9917 1 ]
ALEX_PBE
agm005454915
SrCa4Cr
data_[Sr4Ca16Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.9596] _cell_length_b [9.9596] _cell_length_c [9.9596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCa4Cr] _chemical_formula_sum '[Sr4 Ca16 Cr4]' _cell_volume [987.9259] _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 0.0000 0.0000 0.0000 1 Ca Ca1 16 0.1245 0.1245 0.6245 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001476569
GaGeICl2
data_[Ga1Ge1I1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7508] _cell_length_b [4.7508] _cell_length_c [5.8210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaGeICl2] _chemical_formula_sum '[Ga1 Ge1 I1 Cl2]' _cell_volume [131.3817] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003745892
Mg4HgAu
data_[Mg4Hg1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6457] _cell_length_b [4.6457] _cell_length_c [6.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg4HgAu] _chemical_formula_sum '[Mg4 Hg1 Au1]' _cell_volume [141.3498] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2601 1 Hg Hg1 1 0.5000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003019901
Y2Sc2Si
data_[Y4Sc4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2593] _cell_length_b [7.2593] _cell_length_c [4.8487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2Sc2Si] _chemical_formula_sum '[Y4 Sc4 Si2]' _cell_volume [255.5164] _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 0.1591 0.6591 0.5000 1 Sc Sc1 4 0.1497 0.3503 0.0000 1 Si Si2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002905643
ZnIn2Tc
data_[Zn4In8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4963] _cell_length_b [7.4963] _cell_length_c [5.6905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnIn2Tc] _chemical_formula_sum '[Zn4 In8 Tc4]' _cell_volume [319.7732] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2436 0.2500 0.1250 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006028242
Tl15Cd4In
data_[Tl15Cd4In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8812] _cell_length_b [4.8812] _cell_length_c [24.3552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl15Cd4In] _chemical_formula_sum '[Tl15 Cd4 In1]' _cell_volume [580.2998] _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 4 0.0000 0.5000 0.1024 1 Tl Tl1 4 0.0000 0.5000 0.3007 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Tl Tl3 2 0.5000 0.5000 0.2021 1 Tl Tl4 2 0.5000 0.5000 0.4005 1 Tl Tl5 1 0.5000 0.5000 0.0000 1 Cd Cd6 2 0.0000 0.0000 0.2022 1 Cd Cd7 2 0.0000 0.0000 0.4003 1 In In8 1 0.0000 0.0000 0.0000 1 ]
OQMD
1259467
KNdMnO3
data_[K4Nd4Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6679] _cell_length_b [11.9556] _cell_length_c [9.5931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KNdMnO3] _chemical_formula_sum '[K4 Nd4 Mn4 O12]' _cell_volume [420.6763] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2148 0.2500 1 Nd Nd1 4 0.0000 0.5000 0.0000 1 Mn Mn2 4 0.0000 0.0625 0.7500 1 O O3 8 0.0000 0.1188 0.5579 1 O O4 4 0.0000 0.4640 0.7500 1 ]
ALEX_PBE
agm004793755
Sc4CdCu2Ni
data_[Sc12Cd3Cu6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6904] _cell_length_b [4.6904] _cell_length_c [22.8677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4CdCu2Ni] _chemical_formula_sum '[Sc12 Cd3 Cu6 Ni3]' _cell_volume [435.6859] _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 6 0.0000 0.0000 0.1320 1 Sc Sc1 6 0.0000 0.0000 0.3843 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 Cu Cu3 6 0.0000 0.0000 0.2558 1 Ni Ni4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002707328
CdPbN2
data_[Cd4Pb4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2391] _cell_length_b [6.2391] _cell_length_c [6.2391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdPbN2] _chemical_formula_sum '[Cd4 Pb4 N8]' _cell_volume [242.8638] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005614058
Pm(ZrGa3)2
data_[Pm1Zr2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.2330] _cell_length_b [7.2330] _cell_length_c [3.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Pm(ZrGa3)2] _chemical_formula_sum '[Pm1 Zr2 Ga6]' _cell_volume [173.7373] _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 [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.3333 0.6667 0.0000 1 Ga Ga2 6 0.0000 0.3369 0.5000 1 ]
ALEX_PBE
agm001156188
Gd2ErTc
data_[Gd2Er1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4630] _cell_length_b [3.4630] _cell_length_c [8.8500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2ErTc] _chemical_formula_sum '[Gd2 Er1 Tc1]' _cell_volume [106.1307] _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 0.0000 0.1895 1 Er Er1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.5000 0.5000 0.0000 1 ]
OQMD
747860
GaAgW2
data_[Ga4Ag4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3899] _cell_length_b [6.3899] _cell_length_c [6.3899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaAgW2] _chemical_formula_sum '[Ga4 Ag4 W8]' _cell_volume [260.9012] _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 [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 W W2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003402372
Tl2SCl2
data_[Tl8S4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9575] _cell_length_b [13.4482] _cell_length_c [10.7179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tl2SCl2] _chemical_formula_sum '[Tl8 S4 Cl8]' _cell_volume [570.4168] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.2453 0.6565 1 Tl Tl1 4 0.0000 0.4754 0.4079 1 S S2 4 0.0000 0.1436 0.9318 1 Cl Cl3 4 0.0000 0.1191 0.3504 1 Cl Cl4 4 0.0000 0.4359 0.1386 1 ]
ALEX_PBE
agm005132456
MgBe2In2Pt5
data_[Mg2Be4In4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2673] _cell_length_b [9.2673] _cell_length_c [3.5693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [MgBe2In2Pt5] _chemical_formula_sum '[Mg2 Be4 In4 Pt10]' _cell_volume [306.5429] _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 0.0000 1 Be Be1 4 0.1228 0.6228 0.0000 1 In In2 4 0.1741 0.3259 0.0000 1 Pt Pt3 8 0.0767 0.7920 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004890735
MnCu2PbCl8
data_[Mn1Cu2Pb1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3358] _cell_length_b [6.7516] _cell_length_c [8.1298] _cell_angle_alpha [111.1002] _cell_angle_beta [90.7581] _cell_angle_gamma [98.7917] _symmetry_Int_Tables_number [2] _chemical_formula_structural [MnCu2PbCl8] _chemical_formula_sum '[Mn1 Cu2 Pb1 Cl8]' _cell_volume [319.7582] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.4737 0.6694 0.6893 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.1372 0.8103 0.1475 1 Cl Cl4 2 0.1420 0.7705 0.7183 1 Cl Cl5 2 0.3165 0.2485 0.0642 1 Cl Cl6 2 0.4157 0.2858 0.5679 1 ]
ALEX_PBE
agm003312486
Pa2P2Pd3
data_[Pa4P4Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9418] _cell_length_b [3.8820] _cell_length_c [6.5507] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8423] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa2P2Pd3] _chemical_formula_sum '[Pa4 P4 Pd6]' _cell_volume [250.4547] _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 [ Pa Pa0 4 0.1272 0.5000 0.8320 1 P P1 4 0.0809 0.0000 0.1490 1 Pd Pd2 4 0.1890 0.5000 0.3586 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004055128
BaCuNi2
data_[Ba2Cu2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7528] _cell_length_b [8.9874] _cell_length_c [3.2197] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaCuNi2] _chemical_formula_sum '[Ba2 Cu2 Ni4]' _cell_volume [145.8357] _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 2 0.0000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm003665105
Li7YAg4
data_[Li14Y2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4960] _cell_length_b [4.9303] _cell_length_c [8.5711] _cell_angle_alpha [90.0000] _cell_angle_beta [127.7610] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li7YAg4] _chemical_formula_sum '[Li14 Y2 Ag8]' _cell_volume [450.8759] _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 0.0615 0.0000 0.4199 1 Li Li1 4 0.1924 0.5000 0.6449 1 Li Li2 4 0.2219 0.0000 0.8812 1 Li Li3 2 0.0000 0.5000 0.0000 1 Y Y4 2 0.0000 0.0000 0.0000 1 Ag Ag5 4 0.0510 0.5000 0.7581 1 Ag Ag6 4 0.1935 0.5000 0.3471 1 ]
ALEX_PBE
agm005213677
CeSmBiAs
data_[Ce3Sm3Bi3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3643] _cell_length_b [4.3643] _cell_length_c [21.8009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeSmBiAs] _chemical_formula_sum '[Ce3 Sm3 Bi3 As3]' _cell_volume [359.6103] _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 [ Ce Ce0 3 0.0000 0.0000 0.9922 1 Sm Sm1 3 0.0000 0.0000 0.5078 1 Bi Bi2 3 0.0000 0.0000 0.7498 1 As As3 3 0.0000 0.0000 0.2502 1 ]
ALEX_PBE
agm004685678
Ca3Y3MgSe8
data_[Ca9Y9Mg3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1854] _cell_length_b [8.1854] _cell_length_c [20.4856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3Y3MgSe8] _chemical_formula_sum '[Ca9 Y9 Mg3 Se24]' _cell_volume [1188.6744] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 9 0.0000 0.5000 0.5000 1 Y Y1 9 0.0000 0.5000 0.0000 1 Mg Mg2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0079 0.5039 0.7448 1 Se Se4 6 0.0000 0.0000 0.2517 1 ]
ALEX_PBE
agm001525100
KLa2WAu
data_[K1La2W1Au1] 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 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4192] _cell_length_b [5.4192] _cell_length_c [6.1652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLa2WAu] _chemical_formula_sum '[K1 La2 W1 Au1]' _cell_volume [181.0584] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
OQMD
338869
MoF
data_[Mo1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.4883] _cell_length_b [2.4883] _cell_length_c [3.9962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MoF] _chemical_formula_sum '[Mo1 F1]' _cell_volume [24.7425] _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 [ Mo Mo0 1 0.5000 0.5000 0.5000 1 F F1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003830299
PPbAu2
data_[P2Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3733] _cell_length_b [5.3777] _cell_length_c [9.3777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PPbAu2] _chemical_formula_sum '[P2 Pb2 Au4]' _cell_volume [170.1164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 2 0.0000 0.0000 0.5000 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.2095 1 ]
ALEX_PBE
agm005757143
CeCd17Pb
data_[Ce3Cd51Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.1594] _cell_length_b [10.1594] _cell_length_c [15.1610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeCd17Pb] _chemical_formula_sum '[Ce3 Cd51 Pb3]' _cell_volume [1355.1694] _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 [ Ce Ce0 3 0.0000 0.0000 0.6634 1 Cd Cd1 18 0.0026 0.3050 0.9964 1 Cd Cd2 9 0.1681 0.3362 0.8286 1 Cd Cd3 9 0.1686 0.3372 0.4800 1 Cd Cd4 9 0.1752 0.8248 0.1833 1 Cd Cd5 3 0.0000 0.0000 0.0989 1 Cd Cd6 3 0.0000 0.0000 0.8976 1 Pb Pb7 3 0.0000 0.0000 0.3856 1 ]
ALEX_PBE
agm001377311
CaCeAlAu
data_[Ca4Ce4Al4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3788] _cell_length_b [7.3788] _cell_length_c [7.3788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCeAlAu] _chemical_formula_sum '[Ca4 Ce4 Al4 Au4]' _cell_volume [401.7437] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004754219
AcEr(ZnIn)2
data_[Ac1Er1Zn2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.7310] _cell_length_b [4.7310] _cell_length_c [7.8790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AcEr(ZnIn)2] _chemical_formula_sum '[Ac1 Er1 Zn2 In2]' _cell_volume [152.7228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.6922 1 In In3 2 0.3333 0.6667 0.2814 1 ]
ALEX_PBE
agm004189565
BaPbW
data_[Ba2Pb2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1915] _cell_length_b [3.1915] _cell_length_c [15.9244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BaPbW] _chemical_formula_sum '[Ba2 Pb2 W2]' _cell_volume [162.2023] _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 2 0.0000 0.0000 0.0118 1 Pb Pb1 2 0.0000 0.0000 0.3104 1 W W2 2 0.0000 0.0000 0.6778 1 ]
ALEX_PBE
agm001694801
HfBrNF2
data_[Hf1Br1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1188] _cell_length_b [4.1188] _cell_length_c [4.3871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfBrNF2] _chemical_formula_sum '[Hf1 Br1 N1 F2]' _cell_volume [74.4258] _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 1 0.0000 0.0000 0.0000 1 Br Br1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1046145
CrCo2Hg
data_[Cr4Co8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0658] _cell_length_b [6.0658] _cell_length_c [6.0658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrCo2Hg] _chemical_formula_sum '[Cr4 Co8 Hg4]' _cell_volume [223.1806] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004888216
AcPu2NiO8
data_[Ac2Pu4Ni2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.2487] _cell_length_b [7.2487] _cell_length_c [7.5934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcPu2NiO8] _chemical_formula_sum '[Ac2 Pu4 Ni2 O16]' _cell_volume [398.9805] _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 Pu Pu1 2 0.0000 0.0000 0.5000 1 Pu Pu2 2 0.0000 0.5000 0.7500 1 Ni Ni3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1994 0.3118 1 O O5 8 0.0000 0.3249 0.9459 1 ]
ALEX_PBE
agm005710174
U4Ge6Ru7
data_[U8Ge12Ru14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.3265] _cell_length_b [8.3265] _cell_length_c [8.3265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [U4Ge6Ru7] _chemical_formula_sum '[U8 Ge12 Ru14]' _cell_volume [577.2732] _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 8 0.2500 0.2500 0.2500 1 Ge Ge1 12 0.0000 0.0000 0.3087 1 Ru Ru2 12 0.0000 0.2500 0.5000 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1366807
Ce2TlCu2
data_[Ce4Tl2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4534] _cell_length_b [14.7048] _cell_length_c [3.7583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce2TlCu2] _chemical_formula_sum '[Ce4 Tl2 Cu4]' _cell_volume [246.1161] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3678 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.2057 0.0000 1 ]
OQMD
431687
Al(WO2)2
data_[Al8W16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4261] _cell_length_b [8.4261] _cell_length_c [8.4261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al(WO2)2] _chemical_formula_sum '[Al8 W16 O32]' _cell_volume [598.2472] _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 [ Al Al0 8 0.0000 0.0000 0.5000 1 W W1 16 0.1250 0.1250 0.1250 1 O O2 32 0.1178 0.1178 0.3822 1 ]
ALEX_PBE
agm004543905
La2Ag(SO)2
data_[La2Ag1S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0699] _cell_length_b [4.0699] _cell_length_c [11.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2Ag(SO)2] _chemical_formula_sum '[La2 Ag1 S2 O2]' _cell_volume [164.6986] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.6337 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.0000 0.2012 1 O O3 2 0.3333 0.6667 0.4223 1 ]
ALEX_SCAN
agm002371193
Lu3Cu2Ru
data_[Lu3Cu2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3049] _cell_length_b [3.3049] _cell_length_c [10.0003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Lu3Cu2Ru] _chemical_formula_sum '[Lu3 Cu2 Ru1]' _cell_volume [109.2245] _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 [ Lu Lu0 2 0.0000 0.0000 0.3401 1 Lu Lu1 1 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.5000 0.5000 0.1689 1 Ru Ru3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003584183
Sm7Y3In
data_[Sm7Y3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.0620] _cell_length_b [7.0620] _cell_length_c [8.6021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Sm7Y3In] _chemical_formula_sum '[Sm7 Y3 In1]' _cell_volume [371.5309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0052 0.5026 0.4473 1 Sm Sm1 3 0.3290 0.1645 0.1210 1 Sm Sm2 1 0.3333 0.6667 0.1117 1 Y Y3 3 0.1666 0.3332 0.7802 1 In In4 1 0.0000 0.0000 0.4581 1 ]
ALEX_PBE
agm003711870
ZrICl3
data_[Zr2I2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.3706] _cell_length_b [7.9615] _cell_length_c [6.2488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [ZrICl3] _chemical_formula_sum '[Zr2 I2 Cl6]' _cell_volume [366.6863] _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 0.9981 0.8043 1 I I1 2 0.0000 0.3189 0.6411 1 Cl Cl2 4 0.2439 0.8788 0.5730 1 Cl Cl3 2 0.0000 0.7588 0.0306 1 ]
ALEX_PBE
agm002282259
K3CaBr6
data_[K9Ca3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.4577] _cell_length_b [8.4577] _cell_length_c [19.5855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [K3CaBr6] _chemical_formula_sum '[K9 Ca3 Br18]' _cell_volume [1213.3171] _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 6 0.0000 0.0000 0.2155 1 K K1 3 -0.0000 0.0000 0.5000 1 Ca Ca2 3 0.0000 0.0000 0.0000 1 Br Br3 18 0.0262 0.7341 0.0852 1 ]
ALEX_PBE
agm002150866
LaFe3Ge2
data_[La1Fe3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3709] _cell_length_b [5.3709] _cell_length_c [3.8425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaFe3Ge2] _chemical_formula_sum '[La1 Fe3 Ge2]' _cell_volume [95.9913] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Fe Fe1 3 0.0000 0.5000 0.5000 1 Ge Ge2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001184445
HfScMo4
data_[Hf4Sc4Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5805] _cell_length_b [7.5805] _cell_length_c [7.5805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfScMo4] _chemical_formula_sum '[Hf4 Sc4 Mo16]' _cell_volume [435.6139] _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 Sc Sc1 4 0.2500 0.2500 0.7500 1 Mo Mo2 16 0.1249 0.3751 0.3751 1 ]
OQMD
347668
Si3Sb
data_[Si3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2076] _cell_length_b [4.2076] _cell_length_c [4.2076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Si3Sb] _chemical_formula_sum '[Si3 Sb1]' _cell_volume [74.4891] _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 [ Si Si0 3 0.0000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005134578
Cr2GaTc2Ru5
data_[Cr4Ga2Tc4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5253] _cell_length_b [8.5253] _cell_length_c [3.9133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cr2GaTc2Ru5] _chemical_formula_sum '[Cr4 Ga2 Tc4 Ru10]' _cell_volume [284.4240] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.1331 0.6331 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.1605 0.3395 0.0000 1 Ru Ru3 8 0.0766 0.8013 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003730898
LaUFe3
data_[La4U4Fe12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 U 1.3800 1.7500 0.9913 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2325] _cell_length_b [5.5230] _cell_length_c [8.6454] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4462] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LaUFe3] _chemical_formula_sum '[La4 U4 Fe12]' _cell_volume [363.3087] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1126 0.0800 0.7161 1 U U1 4 0.3797 0.7100 0.5688 1 Fe Fe2 4 0.1402 0.5568 0.5801 1 Fe Fe3 4 0.3600 0.5189 0.8730 1 Fe Fe4 4 0.3818 0.2165 0.0942 1 ]
ALEX_PBE
agm005763071
PrTmGa4
data_[Pr2Tm2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2490] _cell_length_b [7.3491] _cell_length_c [8.3848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrTmGa4] _chemical_formula_sum '[Pr2 Tm2 Ga8]' _cell_volume [261.8298] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.5000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.0000 0.3334 0.2535 1 ]
ALEX_PBE
agm004994698
CsZnCdBi2
data_[Cs2Zn2Cd2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.1355] _cell_length_b [5.1355] _cell_length_c [13.0588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CsZnCdBi2] _chemical_formula_sum '[Cs2 Zn2 Cd2 Bi4]' _cell_volume [344.4084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.2500 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 Bi Bi3 4 0.0000 0.0000 0.3689 1 ]
ALEX_PBE
agm005724691
Ca3Pd2Rh
data_[Ca12Pd8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9948] _cell_length_b [15.0002] _cell_length_c [6.7989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca3Pd2Rh] _chemical_formula_sum '[Ca12 Pd8 Rh4]' _cell_volume [509.3955] _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 0.0000 0.3311 0.2460 1 Ca Ca1 4 0.0000 0.0000 0.2476 1 Pd Pd2 4 0.0000 0.1652 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 Rh Rh5 4 0.0000 0.1657 0.0000 1 ]