Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
OQMD
1479289
Gd4Ge3
data_[Gd16Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.9334] _cell_length_b [8.9334] _cell_length_c [8.9334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Gd4Ge3] _chemical_formula_sum '[Gd16 Ge12]' _cell_volume [712.9397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 16 0.0654 0.4346 0.5654 1 Ge Ge1 12 0.0000 0.2500 0.8750 1 ]
ALEX_PBE
agm001918999
GdErMgAu
data_[Gd4Er4Mg4Au4] 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 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3530] _cell_length_b [7.3530] _cell_length_c [7.3530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdErMgAu] _chemical_formula_sum '[Gd4 Er4 Mg4 Au4]' _cell_volume [397.5454] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Er Er1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003629191
Zr2GaSn
data_[Zr4Ga2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6743] _cell_length_b [4.0232] _cell_length_c [7.9732] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Zr2GaSn] _chemical_formula_sum '[Zr4 Ga2 Sn2]' _cell_volume [170.8388] _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 0.1923 0.7500 0.4218 1 Zr Zr1 2 0.2712 0.2500 0.0631 1 Ga Ga2 2 0.1147 0.7500 0.7965 1 Sn Sn3 2 0.3862 0.2500 0.7084 1 ]
QE_TB
JQE-770807
Se2F
data_[Se2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0097] _cell_length_b [4.5768] _cell_length_c [3.3650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Se2F] _chemical_formula_sum '[Se2 F1]' _cell_volume [46.3528] _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 [ Se Se0 2 0.0000 0.2000 0.0000 1 F F1 1 0.0000 0.0000 0.4000 1 ]
MP
mp-1218489
Sr3Y(CoO4)2
data_[Sr6Y2Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.3731] _cell_length_b [5.4113] _cell_length_c [12.4270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sr3Y(CoO4)2] _chemical_formula_sum '[Sr6 Y2 Co4 O16]' _cell_volume [361.3239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.3550 1 Sr Sr1 2 0.0000 0.0000 0.6429 1 Sr Sr2 2 0.5000 0.0000 0.1449 1 Y Y3 2 0.5000 0.0000 0.8649 1 Co Co4 2 0.0000 0.0000 0.9998 1 Co Co5 2 0.5000 0.0000 0.4979 1 O O6 8 0.2563 0.2406 0.9945 1 O O7 2 0.0000 0.0000 0.1531 1 O O8 2 0.0000 0.0000 0.8422 1 O O9 2 0.5000 0.0000 0.3373 1 O O10 2 0.5000 0.0000 0.6841 1 ]
OQMD
482642
GdTiZn2
data_[Gd4Ti4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7160] _cell_length_b [6.7160] _cell_length_c [6.7160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdTiZn2] _chemical_formula_sum '[Gd4 Ti4 Zn8]' _cell_volume [302.9288] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1555027
MgPt3Pb2
data_[Mg1Pt3Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9859] _cell_length_b [4.9859] _cell_length_c [5.4966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [MgPt3Pb2] _chemical_formula_sum '[Mg1 Pt3 Pb2]' _cell_volume [136.6415] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 Pb Pb4 2 0.0000 0.5000 0.7202 1 ]
OQMD
1501027
La2HfSi2
data_[La4Hf2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3533] _cell_length_b [7.3533] _cell_length_c [4.5439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2HfSi2] _chemical_formula_sum '[La4 Hf2 Si4]' _cell_volume [245.6916] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1757 0.6757 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1247 0.3753 0.0000 1 ]
ALEX_PBE
agm004825703
LaHo(ThSe2)2
data_[La1Ho1Th2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1563] _cell_length_b [4.1714] _cell_length_c [7.4013] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0714] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaHo(ThSe2)2] _chemical_formula_sum '[La1 Ho1 Th2 Se4]' _cell_volume [208.8130] _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 Ho Ho1 1 0.5000 0.5000 0.0000 1 Th Th2 1 0.0000 0.5000 0.5000 1 Th Th3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2584 0.5000 0.2459 1 Se Se5 2 0.2626 0.0000 0.7602 1 ]
ALEX_PBE
agm005916998
NbV4Re
data_[Nb4V16Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3157] _cell_length_b [4.3142] _cell_length_c [9.1884] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NbV4Re] _chemical_formula_sum '[Nb4 V16 Re4]' _cell_volume [347.0644] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1260 0.5000 0.2927 1 V V1 4 0.1188 0.0000 0.4567 1 V V2 4 0.1195 0.0000 0.1201 1 V V3 4 0.1257 0.5000 0.6271 1 V V4 4 0.1292 0.5000 0.9589 1 Re Re5 4 0.1254 0.0000 0.7945 1 ]
ALEX_PBE
agm004767885
Rb2TmBO4
data_[Rb16Tm8B8O32] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.0144] _cell_length_b [11.7219] _cell_length_c [22.9737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Rb2TmBO4] _chemical_formula_sum '[Rb16 Tm8 B8 O32]' _cell_volume [1350.3669] _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 [ Rb Rb0 16 0.0000 0.0000 0.1787 1 Tm Tm1 8 0.0000 0.0000 0.0000 1 B B2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0774 0.1719 0.7117 1 ]
ALEX_PBE
agm005771867
SmGaCu5
data_[Sm4Ga4Cu20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1328] _cell_length_b [5.0757] _cell_length_c [10.2354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmGaCu5] _chemical_formula_sum '[Sm4 Ga4 Cu20]' _cell_volume [422.5108] _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 [ Sm Sm0 4 0.2404 0.7500 0.0593 1 Ga Ga1 4 0.1461 0.2500 0.8561 1 Cu Cu2 8 0.0654 0.5049 0.3067 1 Cu Cu3 4 0.0669 0.2500 0.0932 1 Cu Cu4 4 0.0915 0.7500 0.5158 1 Cu Cu5 4 0.1814 0.7500 0.7535 1 ]
ALEX_PBE
agm006084303
Li5ErCd6
data_[Li10Er2Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8439] _cell_length_b [6.9561] _cell_length_c [14.3580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li5ErCd6] _chemical_formula_sum '[Li10 Er2 Cd12]' _cell_volume [483.7874] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.3294 1 Li Li1 4 0.0000 0.5000 0.3407 1 Li Li2 2 0.0000 0.5000 0.0000 1 Er Er3 2 0.0000 0.0000 0.0000 1 Cd Cd4 8 0.0000 0.2676 0.1732 1 Cd Cd5 4 0.0000 0.2218 0.5000 1 ]
ALEX_PBE
agm004524620
Rb2PuCd3Bi4
data_[Rb2Pu1Cd3Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.2852] _cell_length_b [5.2852] _cell_length_c [12.8285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Rb2PuCd3Bi4] _chemical_formula_sum '[Rb2 Pu1 Cd3 Bi4]' _cell_volume [358.3424] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7650 1 Pu Pu1 1 0.5000 0.5000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.1255 1 Cd Cd3 1 0.0000 0.0000 0.5000 1 Bi Bi4 2 0.0000 0.5000 0.3610 1 Bi Bi5 1 0.0000 0.0000 0.0000 1 Bi Bi6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004539241
Ac2TbSb3Rh4
data_[Ac2Tb1Sb3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5745] _cell_length_b [4.5745] _cell_length_c [11.1899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2TbSb3Rh4] _chemical_formula_sum '[Ac2 Tb1 Sb3 Rh4]' _cell_volume [234.1618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.7334 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.3765 1 Sb Sb3 1 0.5000 0.5000 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.1426 1 Rh Rh5 1 0.0000 0.0000 0.5000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002717478
CdSiO2
data_[Cd4Si4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7077] _cell_length_b [5.7077] _cell_length_c [5.7077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdSiO2] _chemical_formula_sum '[Cd4 Si4 O8]' _cell_volume [185.9455] _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 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005441668
CdCo4Pb
data_[Cd4Co16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0951] _cell_length_b [7.0951] _cell_length_c [7.0951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdCo4Pb] _chemical_formula_sum '[Cd4 Co16 Pb4]' _cell_volume [357.1647] _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 Co Co1 16 0.1255 0.1255 0.6255 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm004288697
ZrAl2Se
data_[Zr1Al2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4907] _cell_length_b [4.0458] _cell_length_c [5.2746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrAl2Se] _chemical_formula_sum '[Zr1 Al2 Se1]' _cell_volume [74.4903] _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 0.5000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.2488 1 Se Se2 1 0.5000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004040294
ZnSi2Br
data_[Zn3Si6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7368] _cell_length_b [3.7368] _cell_length_c [19.7465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnSi2Br] _chemical_formula_sum '[Zn3 Si6 Br3]' _cell_volume [238.7952] _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 [ Zn Zn0 3 0.0000 0.0000 0.4891 1 Si Si1 3 0.0000 0.0000 0.0309 1 Si Si2 3 0.0000 0.0000 0.7418 1 Br Br3 3 0.0000 0.0000 0.2383 1 ]
ALEX_PBE
agm004923974
K2UPO6
data_[K8U4P4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8740] _cell_length_b [7.8740] _cell_length_c [7.8740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2UPO6] _chemical_formula_sum '[K8 U4 P4 O24]' _cell_volume [488.1804] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 U U1 4 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2766 1 ]
ALEX_PBE
agm002935537
Na(AuI)2
data_[Na2Au4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9905] _cell_length_b [3.9905] _cell_length_c [17.4643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(AuI)2] _chemical_formula_sum '[Na2 Au4 I4]' _cell_volume [278.1088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.5000 0.2500 1 I I2 4 0.0000 0.0000 0.4010 1 ]
ALEX_PBE
agm005235404
Ba2LiZn2(SO)2
data_[Ba4Li2Zn4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.8116] _cell_length_b [3.9683] _cell_length_c [6.3657] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7010] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ba2LiZn2(SO)2] _chemical_formula_sum '[Ba4 Li2 Zn4 S4 O4]' _cell_volume [373.3766] _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 0.1622 0.5000 0.6753 1 Ba Ba1 2 0.3211 0.0000 0.2005 1 Li Li2 2 0.4953 0.0000 0.0091 1 Zn Zn3 2 0.0587 0.0000 0.2849 1 Zn Zn4 2 0.4328 0.5000 0.7345 1 S S5 2 0.1471 0.5000 0.1766 1 S S6 2 0.3422 0.0000 0.7003 1 O O7 2 0.0482 0.0000 0.5947 1 O O8 2 0.4541 0.5000 0.0720 1 ]
ALEX_PBE
agm004951792
NaLa2BiO6
data_[Na2La4Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8246] _cell_length_b [6.1309] _cell_length_c [10.2284] _cell_angle_alpha [90.0000] _cell_angle_beta [123.2626] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaLa2BiO6] _chemical_formula_sum '[Na2 La4 Bi2 O12]' _cell_volume [305.4171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 La La1 4 0.2200 0.5589 0.2443 1 Bi Bi2 2 0.5000 0.0000 0.5000 1 O O3 4 0.1465 0.6831 0.9413 1 O O4 4 0.2385 0.2159 0.9153 1 O O5 4 0.4073 0.5699 0.7697 1 ]
ALEX_PBE
agm001567076
CsTi2CrO
data_[Cs1Ti2Cr1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2187] _cell_length_b [4.2187] _cell_length_c [5.8048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsTi2CrO] _chemical_formula_sum '[Cs1 Ti2 Cr1 O1]' _cell_volume [103.3090] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1127402
TaMoPd2
data_[Ta4Mo4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3417] _cell_length_b [6.3417] _cell_length_c [6.3417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaMoPd2] _chemical_formula_sum '[Ta4 Mo4 Pd8]' _cell_volume [255.0414] _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 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003463433
Zr2AgBi4
data_[Zr4Ag2Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6066] _cell_length_b [4.1544] _cell_length_c [6.8113] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5342] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2AgBi4] _chemical_formula_sum '[Zr4 Ag2 Bi8]' _cell_volume [398.4897] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2407 0.0000 0.2530 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.1115 0.0000 0.4791 1 Bi Bi3 4 0.1164 0.5000 0.9262 1 ]
ALEX_PBE
agm003066726
LaAgGe
data_[La2Ag2Ge2] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4626] _cell_length_b [4.4626] _cell_length_c [7.3172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaAgGe] _chemical_formula_sum '[La2 Ag2 Ge2]' _cell_volume [145.7227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.8200 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.2576 1 ]
ALEX_PBE
agm002894022
HfSn2Au
data_[Hf4Sn8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3257] _cell_length_b [4.3257] _cell_length_c [20.3028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfSn2Au] _chemical_formula_sum '[Hf4 Sn8 Au4]' _cell_volume [379.9058] _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 Sn Sn1 8 0.2455 0.2500 0.1250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001608291
NaLi2CaHg
data_[Na1Li2Ca1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2738] _cell_length_b [5.2738] _cell_length_c [5.8673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaLi2CaHg] _chemical_formula_sum '[Na1 Li2 Ca1 Hg1]' _cell_volume [163.1893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Ca Ca2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003731640
AsH3Cl
data_[As3H9Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.7605] _cell_length_b [6.7605] _cell_length_c [5.7875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AsH3Cl] _chemical_formula_sum '[As3 H9 Cl3]' _cell_volume [229.0746] _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 [ As As0 3 0.0000 0.0000 0.0122 1 H H1 9 0.0983 0.5492 0.7940 1 Cl Cl2 3 0.0000 0.0000 0.5489 1 ]
OQMD
1721547
TbAg2SbO6
data_[Tb1Ag2Sb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1151] _cell_length_b [5.2451] _cell_length_c [5.5628] _cell_angle_alpha [102.0557] _cell_angle_beta [100.3258] _cell_angle_gamma [108.2240] _symmetry_Int_Tables_number [2] _chemical_formula_structural [TbAg2SbO6] _chemical_formula_sum '[Tb1 Ag2 Sb1 O6]' _cell_volume [133.7406] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.4893 0.2131 0.7229 1 Sb Sb2 1 0.0000 0.5000 0.5000 1 O O3 2 0.0376 0.2487 0.7187 1 O O4 2 0.2677 0.4049 0.3107 1 O O5 2 0.2982 0.8288 0.7851 1 ]
ALEX_PBE
agm005040929
NdZrNpN3
data_[Nd2Zr2Np2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zr 1.3300 1.5500 0.8600 Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9589] _cell_length_b [3.2877] _cell_length_c [8.5691] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2855] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NdZrNpN3] _chemical_formula_sum '[Nd2 Zr2 Np2 N6]' _cell_volume [195.5021] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.3551 0.2500 0.3452 1 Zr Zr1 2 0.1280 0.7500 0.6399 1 Np Np2 2 0.3758 0.2500 0.9414 1 N N3 2 0.0959 0.7500 0.3777 1 N N4 2 0.1895 0.7500 0.8904 1 N N5 2 0.3629 0.2500 0.6463 1 ]
OQMD
1736896
ZrCuS2
data_[Zr4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5620] _cell_length_b [3.6626] _cell_length_c [6.2509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrCuS2] _chemical_formula_sum '[Zr4 Cu4 S8]' _cell_volume [287.5988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1184 0.2500 0.0055 1 Cu Cu1 4 0.0536 0.7500 0.3586 1 S S2 4 0.0531 0.7500 0.7349 1 S S3 4 0.2184 0.7500 0.2228 1 ]
ALEX_SCAN
agm002159034
LiSi
data_[Li12Si12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.8988] _cell_length_b [3.8988] _cell_length_c [21.5318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LiSi] _chemical_formula_sum '[Li12 Si12]' _cell_volume [327.2942] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.1628 1 Li Li1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.0000 0.0000 0.3276 1 Si Si3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003292399
Th5Tl4
data_[Th10Tl8] 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 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [11.1664] _cell_length_b [11.1664] _cell_length_c [4.2922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th5Tl4] _chemical_formula_sum '[Th10 Tl8]' _cell_volume [535.1865] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0000 0.3254 0.0000 1 Th Th1 2 0.0000 0.0000 0.0000 1 Tl Tl2 8 0.1733 0.1733 0.5000 1 ]
ALEX_PBE
agm002792999
B2PRh
data_[B8P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6715] _cell_length_b [4.6715] _cell_length_c [9.2029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [B2PRh] _chemical_formula_sum '[B8 P4 Rh4]' _cell_volume [200.8313] _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 [ B B0 8 0.2321 0.2500 0.6250 1 P P1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002992689
Mg2Ga2Cu
data_[Mg4Ga4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5017] _cell_length_b [6.5017] _cell_length_c [4.2669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2Ga2Cu] _chemical_formula_sum '[Mg4 Ga4 Cu2]' _cell_volume [180.3705] _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 4 0.1692 0.6692 0.5000 1 Ga Ga1 4 0.1405 0.3595 0.0000 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1559238
Sc2Cu3Os
data_[Sc2Cu3Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2824] _cell_length_b [3.2824] _cell_length_c [8.5062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2Cu3Os] _chemical_formula_sum '[Sc2 Cu3 Os1]' _cell_volume [91.6459] _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 0.5030 1 Sc Sc1 1 0.5000 0.5000 0.9948 1 Cu Cu2 1 0.0000 0.0000 0.1867 1 Cu Cu3 1 0.5000 0.5000 0.3248 1 Cu Cu4 1 0.5000 0.5000 0.6682 1 Os Os5 1 0.0000 0.0000 0.8225 1 ]
OQMD
736478
Ti2RuPb
data_[Ti8Ru4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5049] _cell_length_b [6.5049] _cell_length_c [6.5049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ti2RuPb] _chemical_formula_sum '[Ti8 Ru4 Pb4]' _cell_volume [275.2422] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005490750
Y3Zr5
data_[Y6Zr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.3777] _cell_length_b [9.4983] _cell_length_c [4.6561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y3Zr5] _chemical_formula_sum '[Y6 Zr10]' _cell_volume [414.7260] _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 0.2452 0.5000 0.5000 1 Y Y1 2 0.0000 0.0000 0.0000 1 Zr Zr2 4 0.0000 0.2603 0.5000 1 Zr Zr3 4 0.2500 0.2500 0.0000 1 Zr Zr4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003613944
Pm2SbS
data_[Pm6Sb3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2647] _cell_length_b [4.2647] _cell_length_c [20.9680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2SbS] _chemical_formula_sum '[Pm6 Sb3 S3]' _cell_volume [330.2695] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.2578 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 S S2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001743974
MnVO2F
data_[Mn1V1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 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 [3.8764] _cell_length_b [3.8764] _cell_length_c [3.9113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnVO2F] _chemical_formula_sum '[Mn1 V1 O2 F1]' _cell_volume [58.7726] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 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 ]
MP
mp-3572
Gd2(MoO4)3
data_[Gd8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pba2] _cell_length_a [10.6362] _cell_length_b [10.6431] _cell_length_c [10.8200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [32] _chemical_formula_structural [Gd2(MoO4)3] _chemical_formula_sum '[Gd8 Mo12 O48]' _cell_volume [1224.8458] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0032 0.8115 0.7616 1 Gd Gd1 4 0.1888 0.4974 0.2365 1 Mo Mo2 4 0.0024 0.2074 0.1429 1 Mo Mo3 4 0.2074 0.4937 0.8553 1 Mo Mo4 4 0.2462 0.2455 0.4990 1 O O5 4 0.0039 0.6273 0.1909 1 O O6 4 0.0107 0.8035 0.9789 1 O O7 4 0.1253 0.8760 0.2115 1 O O8 4 0.1260 0.6270 0.7955 1 O O9 4 0.1269 0.1760 0.5937 1 O O10 4 0.1272 0.0021 0.8077 1 O O11 4 0.1383 0.8163 0.5973 1 O O12 4 0.1441 0.3497 0.7985 1 O O13 4 0.1510 0.1461 0.1899 1 O O14 4 0.1770 0.3616 0.4003 1 O O15 4 0.1829 0.6269 0.4043 1 O O16 4 0.1965 0.4919 0.0197 1 ]
ALEX_PBE
agm002805007
VC2Se
data_[V4C8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7718] _cell_length_b [4.7718] _cell_length_c [9.2862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [VC2Se] _chemical_formula_sum '[V4 C8 Se4]' _cell_volume [211.4492] _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 [ V V0 4 0.0000 0.0000 0.5000 1 C C1 8 0.2250 0.2500 0.6250 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003805387
CuReP2
data_[Cu2Re2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9670] _cell_length_b [3.1998] _cell_length_c [11.7717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CuReP2] _chemical_formula_sum '[Cu2 Re2 P4]' _cell_volume [111.7577] _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 [ Re Re0 2 0.0000 0.0000 0.4583 1 Cu Cu1 2 0.0000 0.5000 0.1974 1 P P2 2 0.0000 0.0000 0.0462 1 P P3 2 0.0000 0.5000 0.7981 1 ]
ALEX_PBE
agm005765940
PrPuHg4
data_[Pr1Pu1Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2952] _cell_length_b [5.0929] _cell_length_c [8.7975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [PrPuHg4] _chemical_formula_sum '[Pr1 Pu1 Hg4]' _cell_volume [147.6412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Pu Pu1 1 0.5000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.0000 0.1706 1 Hg Hg3 2 0.0000 0.5000 0.3366 1 ]
ALEX_PBE
agm005877543
Dy9Tm2Sc
data_[Dy9Tm2Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9672] _cell_length_b [4.9672] _cell_length_c [14.8757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy9Tm2Sc] _chemical_formula_sum '[Dy9 Tm2 Sc1]' _cell_volume [367.0249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.5000 0.1631 1 Dy Dy1 2 0.0000 0.5000 0.5000 1 Dy Dy2 2 0.5000 0.5000 0.3315 1 Dy Dy3 1 0.5000 0.5000 0.0000 1 Tm Tm4 2 0.0000 0.0000 0.3318 1 Sc Sc5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004287923
Al2TlTe
data_[Al4Tl2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3354] _cell_length_b [4.3354] _cell_length_c [10.7559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Al2TlTe] _chemical_formula_sum '[Al4 Tl2 Te2]' _cell_volume [202.1666] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.7500 1 Tl Tl2 2 0.0000 0.5000 0.2500 1 Te Te3 2 0.0000 0.0000 0.5000 1 ]
MP
mp-1187404
Te3Se
data_[Te6Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.8601] _cell_length_b [7.8601] _cell_length_c [4.3022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Te3Se] _chemical_formula_sum '[Te6 Se2]' _cell_volume [230.1824] _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 [ Te Te0 6 0.1713 0.3425 0.2500 1 Se Se1 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm003874303
MgNiIr2
data_[Mg2Ni2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8242] _cell_length_b [3.8242] _cell_length_c [7.6277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MgNiIr2] _chemical_formula_sum '[Mg2 Ni2 Ir4]' _cell_volume [111.5520] _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 Ni Ni1 2 0.0000 0.5000 0.7500 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004713304
K4Ac3ZnO8
data_[K8Ac6Zn2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4961] _cell_length_b [7.2355] _cell_length_c [7.4948] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0109] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K4Ac3ZnO8] _chemical_formula_sum '[K8 Ac6 Zn2 O16]' _cell_volume [627.2725] _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 4 0.2500 0.2500 0.0000 1 K K1 2 0.0000 0.0000 0.0000 1 K K2 2 0.0000 0.5000 0.0000 1 Ac Ac3 4 0.2500 0.2500 0.5000 1 Ac Ac4 2 0.0000 0.5000 0.5000 1 Zn Zn5 2 0.0000 0.0000 0.5000 1 O O6 8 0.0265 0.2132 0.3333 1 O O7 4 0.2190 0.5000 0.6973 1 O O8 4 0.2199 0.5000 0.2562 1 ]
ALEX_PBE
agm002789991
AlFe2Os
data_[Al4Fe8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.7339] _cell_length_b [6.7339] _cell_length_c [5.0201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlFe2Os] _chemical_formula_sum '[Al4 Fe8 Os4]' _cell_volume [227.6376] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Fe Fe1 8 0.2380 0.2500 0.1250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1534705
Mg2(ScRu)3
data_[Mg2Sc3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4856] _cell_length_b [4.4856] _cell_length_c [9.3414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Mg2(ScRu)3] _chemical_formula_sum '[Mg2 Sc3 Ru3]' _cell_volume [187.9513] _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 2 0.0000 0.5000 0.7929 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Sc Sc2 1 0.5000 0.5000 0.0000 1 Sc Sc3 1 0.5000 0.5000 0.5000 1 Ru Ru4 2 0.0000 0.0000 0.2599 1 Ru Ru5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001618155
RbCa2ZnRh
data_[Rb1Ca2Zn1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5268] _cell_length_b [5.5268] _cell_length_c [5.2378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCa2ZnRh] _chemical_formula_sum '[Rb1 Ca2 Zn1 Rh1]' _cell_volume [159.9930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.0000 0.0000 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004511702
Sr2Ge3BiAu4
data_[Sr2Ge3Bi1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5907] _cell_length_b [4.5907] _cell_length_c [11.3547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Ge3BiAu4] _chemical_formula_sum '[Sr2 Ge3 Bi1 Au4]' _cell_volume [239.2944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.2314 1 Ge Ge1 2 0.0000 0.5000 0.8806 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 Au Au4 2 0.0000 0.5000 0.6585 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001925866
Sm2GeRh
data_[Sm6Ge3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9739] _cell_length_b [3.9739] _cell_length_c [22.3268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2GeRh] _chemical_formula_sum '[Sm6 Ge3 Rh3]' _cell_volume [305.3409] _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 [ Sm Sm0 6 0.0000 0.0000 0.7433 1 Ge Ge1 3 -0.0000 -0.0000 0.5000 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003888562
CrCdCl2
data_[Cr2Cd2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.5196] _cell_length_b [6.5447] _cell_length_c [9.0576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CrCdCl2] _chemical_formula_sum '[Cr2 Cd2 Cl4]' _cell_volume [208.6376] _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 2 0.0000 0.0000 0.4921 1 Cd Cd1 2 0.0000 0.5000 0.7414 1 Cl Cl2 2 0.0000 0.0000 0.9426 1 Cl Cl3 2 0.0000 0.5000 0.3239 1 ]
ALEX_PBE
agm001816879
BaHo2Al
data_[Ba1Ho2Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6378] _cell_length_b [3.6378] _cell_length_c [9.9095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHo2Al] _chemical_formula_sum '[Ba1 Ho2 Al1]' _cell_volume [131.1378] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Ho Ho1 2 0.5000 0.5000 0.1788 1 Al Al2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002515913
Li3HfC
data_[Li3Hf1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0105] _cell_length_b [4.0105] _cell_length_c [4.0105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li3HfC] _chemical_formula_sum '[Li3 Hf1 C1]' _cell_volume [64.5056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006014193
Er8Ir2Ru
data_[Er16Ir4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2879] _cell_length_b [12.4910] _cell_length_c [5.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7732] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Er8Ir2Ru] _chemical_formula_sum '[Er16 Ir4 Ru2]' _cell_volume [563.3791] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2069 0.1273 0.5821 1 Er Er1 4 0.2995 0.3723 0.3886 1 Er Er2 4 0.5000 0.2855 0.9908 1 Er Er3 2 0.1444 0.5000 0.8072 1 Er Er4 2 0.3623 0.0000 0.1785 1 Ir Ir5 4 0.0063 0.3110 0.4953 1 Ru Ru6 2 0.0018 0.0000 0.1005 1 ]
MP
mp-1193553
BiBPbO4
data_[Bi8B8Pb8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [11.1734] _cell_length_b [10.6365] _cell_length_c [7.5777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [BiBPbO4] _chemical_formula_sum '[Bi8 B8 Pb8 O32]' _cell_volume [900.5735] _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 [ Bi Bi0 8 0.1583 0.5000 0.5000 1 B B1 8 0.2500 0.2380 0.7500 1 Pb Pb2 8 0.0000 0.1832 0.3912 1 O O3 16 0.1461 0.1715 0.7944 1 O O4 8 0.0000 0.1015 0.1057 1 O O5 8 0.2500 0.1326 0.2500 1 ]
ALEX_PBE
agm004024261
AlZnSb2
data_[Al1Zn1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4563] _cell_length_b [3.4563] _cell_length_c [7.5165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlZnSb2] _chemical_formula_sum '[Al1 Zn1 Sb2]' _cell_volume [89.7933] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.2526 1 ]
ALEX_SCAN
agm003284163
BeNi3
data_[Be2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0528] _cell_length_b [2.4694] _cell_length_c [4.0218] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9884] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeNi3] _chemical_formula_sum '[Be2 Ni6]' _cell_volume [76.8828] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2370 0.5000 0.2395 1 Ni Ni2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003751497
SmTmAg4
data_[Sm2Tm2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0280] _cell_length_b [3.7237] _cell_length_c [7.5907] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0464] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmTmAg4] _chemical_formula_sum '[Sm2 Tm2 Ag8]' _cell_volume [262.7209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.5000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1684 0.5000 0.3248 1 Ag Ag3 4 0.1702 0.5000 0.8426 1 ]
ALEX_PBE
agm003899521
LaTaTe2
data_[La1Ta1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.7764] _cell_length_b [4.2584] _cell_length_c [6.9843] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8443] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaTaTe2] _chemical_formula_sum '[La1 Ta1 Te2]' _cell_volume [110.3119] _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 0.5000 0.5000 0.0000 1 Ta Ta1 1 0.0000 0.5000 0.5000 1 Te Te2 2 0.1061 0.0000 0.2580 1 ]
ALEX_PBE
agm005923815
Y4Mg3Cd
data_[Y4Mg3Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7940] _cell_length_b [3.7940] _cell_length_c [15.1119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y4Mg3Cd] _chemical_formula_sum '[Y4 Mg3 Cd1]' _cell_volume [217.5250] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.1226 1 Y Y1 2 0.0000 0.0000 0.3736 1 Mg Mg2 2 0.5000 0.5000 0.2495 1 Mg Mg3 1 0.5000 0.5000 0.5000 1 Cd Cd4 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002221196
MgSi3Ni
data_[Mg4Si12Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7526] _cell_length_b [21.2289] _cell_length_c [3.7976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MgSi3Ni] _chemical_formula_sum '[Mg4 Si12 Ni4]' _cell_volume [302.5292] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.1635 0.5000 1 Si Si1 4 0.0000 0.0554 0.0000 1 Si Si2 4 0.0000 0.2821 0.0000 1 Si Si3 4 0.0000 0.4446 0.5000 1 Ni Ni4 4 0.0000 0.3865 0.0000 1 ]
ALEX_PBE
agm004932377
Ba2PPd6Au
data_[Ba4P2Pd12Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5957] _cell_length_b [5.8012] _cell_length_c [8.1928] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8011] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2PPd6Au] _chemical_formula_sum '[Ba4 P2 Pd12 Au2]' _cell_volume [446.9853] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2231 0.5000 0.6763 1 P P1 2 0.0000 0.5000 0.0000 1 Pd Pd2 8 0.0251 0.2390 0.8113 1 Pd Pd3 4 0.2451 0.5000 0.1224 1 Au Au4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004686560
NaY3Er3Te8
data_[Na3Y9Er9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6751] _cell_length_b [8.6751] _cell_length_c [21.2668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaY3Er3Te8] _chemical_formula_sum '[Na3 Y9 Er9 Te24]' _cell_volume [1386.0582] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.0000 1 Y Y1 9 0.0000 0.5000 0.5000 1 Er Er2 9 0.0000 0.5000 0.0000 1 Te Te3 18 0.0118 0.5059 0.2484 1 Te Te4 6 0.0000 0.0000 0.2511 1 ]
ALEX_PBE
agm004616446
Tb3Pr2NdTe6
data_[Tb6Pr4Nd2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4633] _cell_length_b [4.4026] _cell_length_c [8.9878] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3958] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Pr2NdTe6] _chemical_formula_sum '[Tb6 Pr4 Nd2 Te12]' _cell_volume [745.9742] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1674 0.0000 0.8336 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Pr Pr2 4 0.1669 0.0000 0.3336 1 Nd Nd3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0031 0.0000 0.7445 1 Te Te5 4 0.1636 0.5000 0.5906 1 Te Te6 4 0.1687 0.5000 0.0755 1 ]
ALEX_PBE
agm005400124
Li3DyMg3
data_[Li6Dy2Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.0257] _cell_length_b [7.0257] _cell_length_c [7.0257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Li3DyMg3] _chemical_formula_sum '[Li6 Dy2 Mg6]' _cell_volume [346.7951] _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 6 0.0000 0.5000 0.2500 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm003753203
Ta4ZnN
data_[Ta8Zn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2049] _cell_length_b [4.8697] _cell_length_c [6.2688] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ta4ZnN] _chemical_formula_sum '[Ta8 Zn2 N2]' _cell_volume [204.2507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2619 0.7156 0.8924 1 Ta Ta1 4 0.3624 0.2416 0.6907 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 N N3 2 0.5000 0.0000 0.0000 1 ]
MP
mp-1192374
K(GeAs)3
data_[K4Ge12As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.1485] _cell_length_b [3.8750] _cell_length_c [18.9388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K(GeAs)3] _chemical_formula_sum '[K4 Ge12 As12]' _cell_volume [744.7769] _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 0.2213 0.2500 0.4574 1 Ge Ge1 4 0.0206 0.2500 0.8687 1 Ge Ge2 4 0.0864 0.7500 0.2563 1 Ge Ge3 4 0.1923 0.7500 0.6567 1 As As4 4 0.0439 0.2500 0.6307 1 As As5 4 0.1141 0.2500 0.0795 1 As As6 4 0.2388 0.2500 0.2812 1 ]
MP
mp-977541
Hf2TcOs
data_[Hf8Tc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5208] _cell_length_b [6.5208] _cell_length_c [6.5208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf2TcOs] _chemical_formula_sum '[Hf8 Tc4 Os4]' _cell_volume [277.2665] _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 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002804446
Cs2PdBr
data_[Cs8Pd4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7500] _cell_length_b [7.7500] _cell_length_c [15.6928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cs2PdBr] _chemical_formula_sum '[Cs8 Pd4 Br4]' _cell_volume [942.5577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2154 0.2500 0.1250 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003677078
TbEr5Te6
data_[Tb2Er10Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4896] _cell_length_b [12.9915] _cell_length_c [7.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4836] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbEr5Te6] _chemical_formula_sum '[Tb2 Er10 Te12]' _cell_volume [686.7046] _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 2 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.1612 0.5000 1 Er Er2 4 0.0000 0.3338 0.0000 1 Er Er3 2 0.0000 0.5000 0.5000 1 Te Te4 8 0.2468 0.3309 0.7468 1 Te Te5 4 0.2451 0.5000 0.2485 1 ]
ALEX_PBE
agm006101062
NaMg5Cd8
data_[Na2Mg10Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.5090] _cell_length_b [8.5090] _cell_length_c [9.2133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [NaMg5Cd8] _chemical_formula_sum '[Na2 Mg10 Cd16]' _cell_volume [667.0695] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.2500 1 Mg Mg1 8 0.1377 0.7897 0.9230 1 Mg Mg2 2 0.0000 0.0000 0.5000 1 Cd Cd3 8 0.0706 0.6629 0.5944 1 Cd Cd4 8 0.1060 0.8495 0.2388 1 ]
QE_TB
JQE-544544
K2Zn
data_[K6Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.1431] _cell_length_b [5.1431] _cell_length_c [21.5838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K2Zn] _chemical_formula_sum '[K6 Zn3]' _cell_volume [494.4299] _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 0.7997 1 K K1 3 0.0000 0.0000 0.9919 1 Zn Zn2 3 0.0000 0.0000 0.1803 1 ]
ALEX_PBE
agm002933503
Sr2Hg2N
data_[Sr4Hg4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8414] _cell_length_b [3.8414] _cell_length_c [18.4852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2Hg2N] _chemical_formula_sum '[Sr4 Hg4 N2]' _cell_volume [272.7703] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.4203 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 N N2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003829353
BaCaCu2
data_[Ba1Ca1Cu2] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5805] _cell_length_b [3.5805] _cell_length_c [8.5123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaCaCu2] _chemical_formula_sum '[Ba1 Ca1 Cu2]' _cell_volume [109.1276] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.4267 1 Ca Ca1 1 0.0000 0.0000 0.8429 1 Cu Cu2 1 0.0000 0.0000 0.1678 1 Cu Cu3 1 0.5000 0.5000 0.0626 1 ]
ALEX_PBE
agm004212657
CaLa2Sc
data_[Ca4La8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2182] _cell_length_b [8.2182] _cell_length_c [8.2182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaLa2Sc] _chemical_formula_sum '[Ca4 La8 Sc4]' _cell_volume [555.0474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.5000 1 La La2 4 0.2500 0.2500 0.7500 1 Sc Sc3 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-248456
ZrBePb
data_[Zr1Be1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrBePb] _chemical_formula_sum '[Zr1 Be1 Pb1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.7431 1 Be Be1 1 0.0000 0.0000 0.2080 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002317115
CsSiBi
data_[Cs2Si2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.3194] _cell_length_b [4.3194] _cell_length_c [14.3503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CsSiBi] _chemical_formula_sum '[Cs2 Si2 Bi2]' _cell_volume [231.8640] _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 0.3333 0.6667 0.5149 1 Si Si1 2 0.0000 0.0000 0.2042 1 Bi Bi2 2 0.3333 0.6667 0.7964 1 ]
ALEX_PBE
agm003691330
Ho12Sb6C
data_[Ho36Sb18C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.7281] _cell_length_b [12.7281] _cell_length_c [11.8645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ho12Sb6C] _chemical_formula_sum '[Ho36 Sb18 C3]' _cell_volume [1664.6020] _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 [ Ho Ho0 18 0.0342 0.1925 0.3867 1 Ho Ho1 18 0.0565 0.1782 0.8797 1 Sb Sb2 18 0.0412 0.4288 0.3116 1 C C3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001481256
BaHfMoRh2
data_[Ba1Hf1Mo1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9634] _cell_length_b [4.9634] _cell_length_c [4.9183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHfMoRh2] _chemical_formula_sum '[Ba1 Hf1 Mo1 Rh2]' _cell_volume [121.1636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003643797
Pm5In4Ag
data_[Pm5In4Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6666] _cell_length_b [3.6666] _cell_length_c [20.7751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm5In4Ag] _chemical_formula_sum '[Pm5 In4 Ag1]' _cell_volume [279.2950] _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 0.5000 0.5000 0.0932 1 Pm Pm1 2 0.5000 0.5000 0.2963 1 Pm Pm2 1 0.5000 0.5000 0.5000 1 In In3 2 0.0000 0.0000 0.1927 1 In In4 2 0.0000 0.0000 0.3979 1 Ag Ag5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002071278
Cd(PH)2
data_[Cd2P4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.5660] _cell_length_b [5.4461] _cell_length_c [5.6865] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6833] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cd(PH)2] _chemical_formula_sum '[Cd2 P4 H4]' _cell_volume [157.8579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0755 0.5000 0.9369 1 P P1 2 0.0984 0.0000 0.0193 1 P P2 2 0.1992 0.0000 0.4352 1 H H3 4 0.0376 0.1942 0.4617 1 ]
ALEX_PBE
agm004000644
As2PPt
data_[As8P4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4516] _cell_length_b [6.4516] _cell_length_c [6.4516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [As2PPt] _chemical_formula_sum '[As8 P4 Pt4]' _cell_volume [268.5347] _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 [ As As0 4 0.0000 0.0000 0.0000 1 As As1 4 0.2500 0.2500 0.7500 1 P P2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002571537
LaTc3P
data_[La1Tc3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4806] _cell_length_b [4.4806] _cell_length_c [4.4806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaTc3P] _chemical_formula_sum '[La1 Tc3 P1]' _cell_volume [89.9497] _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 0.5000 0.5000 0.5000 1 Tc Tc1 3 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004034205
MnIrRu2
data_[Mn2Ir2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7708] _cell_length_b [3.7708] _cell_length_c [7.6515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MnIrRu2] _chemical_formula_sum '[Mn2 Ir2 Ru4]' _cell_volume [108.7982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.0000 0.5000 0.2500 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001035717
BaNaAg
data_[Ba8Na8Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.7231] _cell_length_b [14.2596] _cell_length_c [9.1671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [BaNaAg] _chemical_formula_sum '[Ba8 Na8 Ag8]' _cell_volume [878.8391] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.1836 0.1019 1 Na Na1 8 0.2500 0.0551 0.7500 1 Ag Ag2 8 0.0000 0.0948 0.4533 1 ]
ALEX_PBE
agm004634659
Pm6Dy2YHo3
data_[Pm12Dy4Y2Ho6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2416] _cell_length_b [10.8080] _cell_length_c [11.8302] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0868] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6Dy2YHo3] _chemical_formula_sum '[Pm12 Dy4 Y2 Ho6]' _cell_volume [785.7146] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2489 0.3330 0.7492 1 Pm Pm1 4 0.2500 0.0000 0.7490 1 Dy Dy2 4 0.0000 0.3334 0.0000 1 Y Y3 2 0.0000 0.0000 0.0000 1 Ho Ho4 4 0.0000 0.1667 0.5000 1 Ho Ho5 2 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-792026
SrV
data_[Sr2V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.1759] _cell_length_b [4.5625] _cell_length_c [5.7722] _cell_angle_alpha [90.8982] _cell_angle_beta [102.3373] _cell_angle_gamma [92.1986] _symmetry_Int_Tables_number [1] _chemical_formula_structural [SrV] _chemical_formula_sum '[Sr2 V2]' _cell_volume [81.6231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.2104 0.3439 0.1116 1 Sr Sr1 1 0.8556 0.2496 0.5911 1 V V2 1 0.5683 0.8189 0.9329 1 V V3 1 0.7661 0.7493 0.6488 1 ]
ALEX_SCAN
agm004287359
TaSiTe2
data_[Ta1Si1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3850] _cell_length_b [3.3850] _cell_length_c [7.1740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaSiTe2] _chemical_formula_sum '[Ta1 Si1 Te2]' _cell_volume [82.1996] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.5000 0.5000 0.2695 1 ]
ALEX_SCAN
agm002308346
RbCeCdTe3
data_[Rb4Ce4Cd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5489] _cell_length_b [15.9959] _cell_length_c [11.8239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbCeCdTe3] _chemical_formula_sum '[Rb4 Ce4 Cd4 Te12]' _cell_volume [860.3521] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2471 0.2500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.4655 0.7500 1 Te Te3 8 0.0000 0.3681 0.5540 1 Te Te4 4 0.0000 0.0741 0.7500 1 ]
ALEX_PBE
agm003914898
MgRu2Rh
data_[Mg2Ru4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2111] _cell_length_b [8.2110] _cell_length_c [2.7281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MgRu2Rh] _chemical_formula_sum '[Mg2 Ru4 Rh2]' _cell_volume [116.7290] _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 Ru Ru1 4 0.2500 0.2500 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004849444
PrNd(PuBi2)2
data_[Pr1Nd1Pu2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9387] _cell_length_b [4.5818] _cell_length_c [7.9398] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrNd(PuBi2)2] _chemical_formula_sum '[Pr1 Nd1 Pu2 Bi4]' _cell_volume [272.3096] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Nd Nd1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.0000 0.0000 0.0000 1 Pu Pu3 1 0.0000 0.5000 0.5000 1 Bi Bi4 2 0.2419 0.0000 0.7464 1 Bi Bi5 2 0.2425 0.5000 0.2485 1 ]
ALEX_PBE
agm002944605
Rb(HgSe)2
data_[Rb2Hg4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2286] _cell_length_b [5.2286] _cell_length_c [10.6792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb(HgSe)2] _chemical_formula_sum '[Rb2 Hg4 Se4]' _cell_volume [291.9445] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.3694 1 Se Se2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003029635
Y(ZnRu)2
data_[Y2Zn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3555] _cell_length_b [7.3555] _cell_length_c [3.0881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y(ZnRu)2] _chemical_formula_sum '[Y2 Zn4 Ru4]' _cell_volume [167.0796] _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 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.1668 0.6668 0.5000 1 Ru Ru2 4 0.1256 0.3744 0.0000 1 ]
ALEX_SCAN
agm002199333
PuCo2B2C
data_[Pu2Co4B4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4961] _cell_length_b [3.4961] _cell_length_c [10.1165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PuCo2B2C] _chemical_formula_sum '[Pu2 Co4 B4 C2]' _cell_volume [123.6507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.5000 1 Co Co1 4 0.0000 0.5000 0.2500 1 B B2 4 0.0000 0.0000 0.1502 1 C C3 2 0.0000 0.0000 0.0000 1 ]