Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm002862400
Na2ZrIn
data_[Na8Zr4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6350] _cell_length_b [8.6350] _cell_length_c [6.0023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2ZrIn] _chemical_formula_sum '[Na8 Zr4 In4]' _cell_volume [447.5531] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2275 0.2500 0.1250 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005799113
La12Ho2Th
data_[La24Ho4Th2] 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 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [7.6014] _cell_length_b [7.6014] _cell_length_c [19.9792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [La12Ho2Th] _chemical_formula_sum '[La24 Ho4 Th2]' _cell_volume [1154.4110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1620 0.3380 0.4254 1 La La1 8 0.2268 0.2732 0.1057 1 La La2 4 0.0000 0.0000 0.1620 1 La La3 4 0.0000 0.0000 0.3045 1 Ho Ho4 4 0.0000 0.5000 0.2428 1 Th Th5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004950700
CaTaZn2O6
data_[Ca4Ta4Zn8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9724] _cell_length_b [9.3978] _cell_length_c [6.7801] _cell_angle_alpha [90.0000] _cell_angle_beta [118.4055] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaTaZn2O6] _chemical_formula_sum '[Ca4 Ta4 Zn8 O24]' _cell_volume [614.9601] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2092 0.7500 1 Ta Ta1 4 0.0000 0.1516 0.2500 1 Zn Zn2 8 0.1677 0.4584 0.6385 1 O O3 8 0.0877 0.2646 0.5040 1 O O4 8 0.1228 0.4201 0.8818 1 O O5 8 0.1244 0.0325 0.2123 1 ]
OQMD
980196
CaGdMo
data_[Ca4Gd4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1469] _cell_length_b [7.1469] _cell_length_c [7.1469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaGdMo] _chemical_formula_sum '[Ca4 Gd4 Mo4]' _cell_volume [365.0571] _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 0.7500 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003743063
NdH4Ir
data_[Nd4H16Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.0325] _cell_length_b [4.5216] _cell_length_c [7.2859] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8690] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NdH4Ir] _chemical_formula_sum '[Nd4 H16 Ir4]' _cell_volume [251.8558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2119 0.7500 1 H H1 8 0.0325 0.2989 0.4175 1 H H2 8 0.2078 0.0624 0.1042 1 Ir Ir3 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm004560111
Rb2Pu(AgTe2)2
data_[Rb4Pu2Ag4Te8] 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 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.4943] _cell_length_b [4.5308] _cell_length_c [8.7323] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8111] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Pu(AgTe2)2] _chemical_formula_sum '[Rb4 Pu2 Ag4 Te8]' _cell_volume [617.7334] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1337 0.0000 0.5723 1 Pu Pu1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1816 0.5000 0.9848 1 Te Te3 4 0.0121 0.5000 0.7652 1 Te Te4 4 0.1948 0.0000 0.1909 1 ]
ALEX_PBE
agm004663639
Ac3Ti(SiN3)2
data_[Ac3Ti1Si2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7085] _cell_length_b [5.7085] _cell_length_c [6.6879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3Ti(SiN3)2] _chemical_formula_sum '[Ac3 Ti1 Si2 N6]' _cell_volume [188.7404] _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 0.3333 0.6667 0.6564 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Ti Ti2 1 0.0000 0.0000 0.5000 1 Si Si3 2 0.3333 0.6667 0.2097 1 N N4 6 0.1701 0.3402 0.3128 1 ]
ALEX_PBE
agm006023336
Ce3PuAs4
data_[Ce3Pu1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9441] _cell_length_b [5.9441] _cell_length_c [5.9441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ce3PuAs4] _chemical_formula_sum '[Ce3 Pu1 As4]' _cell_volume [210.0149] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.5000 0.5000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 As As2 3 0.0000 0.0000 0.5000 1 As As3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006004798
Hf3AlTc4
data_[Hf3Al1Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2680] _cell_length_b [3.2680] _cell_length_c [12.5242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf3AlTc4] _chemical_formula_sum '[Hf3 Al1 Tc4]' _cell_volume [133.7529] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.2409 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 Tc Tc3 2 0.5000 0.5000 0.1067 1 Tc Tc4 2 0.5000 0.5000 0.3694 1 ]
ALEX_PBE
agm001302504
LaTbTlPt
data_[La4Tb4Tl4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4951] _cell_length_b [7.4951] _cell_length_c [7.4951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaTbTlPt] _chemical_formula_sum '[La4 Tb4 Tl4 Pt4]' _cell_volume [421.0443] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004037049
ScMoPb2
data_[Sc2Mo2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.7149] _cell_length_b [5.0073] _cell_length_c [10.7710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [ScMoPb2] _chemical_formula_sum '[Sc2 Mo2 Pb4]' _cell_volume [200.3596] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5388 1 Mo Mo1 2 0.0000 0.5000 0.7302 1 Pb Pb2 2 0.0000 0.0000 0.9452 1 Pb Pb3 2 0.0000 0.5000 0.2858 1 ]
ALEX_PBE
agm004904304
SrMo(RhO4)2
data_[Sr2Mo2Rh4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6540] _cell_length_b [6.9220] _cell_length_c [6.5510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrMo(RhO4)2] _chemical_formula_sum '[Sr2 Mo2 Rh4 O16]' _cell_volume [301.7365] _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 0.5000 0.0000 1 Mo Mo1 2 0.0000 0.5000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.2531 1 O O3 8 0.2037 0.5000 0.2955 1 O O4 4 0.0000 0.1639 0.0000 1 O O5 4 0.0000 0.1950 0.5000 1 ]
ALEX_SCAN
agm004140001
Os2PbW
data_[Os2Pb1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8834] _cell_length_b [4.0513] _cell_length_c [5.7099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Os2PbW] _chemical_formula_sum '[Os2 Pb1 W1]' _cell_volume [66.6993] _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 [ Os Os0 1 0.0000 0.0000 0.9828 1 Os Os1 1 0.5000 0.5000 0.2332 1 Pb Pb2 1 0.0000 0.0000 0.4861 1 W W3 1 0.5000 0.5000 0.7978 1 ]
ALEX_PBE
agm001932520
Hf2SiH
data_[Hf6Si3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6439] _cell_length_b [3.6439] _cell_length_c [20.1572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2SiH] _chemical_formula_sum '[Hf6 Si3 H3]' _cell_volume [231.7896] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.9093 1 Si Si1 3 -0.0000 -0.0000 0.5000 1 H H2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006081628
Ho6TeC4
data_[Ho24Te4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6976] _cell_length_b [12.1706] _cell_length_c [19.0112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho6TeC4] _chemical_formula_sum '[Ho24 Te4 C16]' _cell_volume [855.5334] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0000 0.0347 0.6454 1 Ho Ho1 8 0.0000 0.2232 0.0761 1 Ho Ho2 4 0.0000 0.3544 0.7500 1 Ho Ho3 4 0.0000 0.5000 0.0000 1 Te Te4 4 0.0000 0.3393 0.2500 1 C C5 8 0.0000 0.1370 0.5418 1 C C6 8 0.0000 0.4096 0.6273 1 ]
ALEX_PBE
agm005673963
Sc(S3Cl)2
data_[Sc1S6Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.8739] _cell_length_b [8.1075] _cell_length_c [8.7525] _cell_angle_alpha [115.6741] _cell_angle_beta [93.4503] _cell_angle_gamma [91.4406] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sc(S3Cl)2] _chemical_formula_sum '[Sc1 S6 Cl2]' _cell_volume [246.9066] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 S S1 2 0.1104 0.7261 0.4616 1 S S2 2 0.1127 0.4989 0.7282 1 S S3 2 0.1210 0.2828 0.2934 1 Cl Cl4 2 0.4971 0.8672 0.1026 1 ]
ALEX_PBE
agm002873673
AsBrO2
data_[As8Br8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3936] _cell_length_b [8.3936] _cell_length_c [8.3936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [AsBrO2] _chemical_formula_sum '[As8 Br8 O16]' _cell_volume [591.3590] _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 [ As As0 8 0.0000 0.0000 0.0000 1 Br Br1 8 0.0000 0.0000 0.5000 1 O O2 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm005776278
Tb12Dy7Y
data_[Tb24Dy14Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [11.2864] _cell_length_b [11.2864] _cell_length_c [11.2864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Tb12Dy7Y] _chemical_formula_sum '[Tb24 Dy14 Y2]' _cell_volume [1437.6966] _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 24 0.0000 0.2505 0.2505 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Dy Dy2 6 0.0000 0.0000 0.5000 1 Y Y3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002965019
Ca2MnCr2
data_[Ca4Mn2Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4081] _cell_length_b [8.4081] _cell_length_c [2.9567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2MnCr2] _chemical_formula_sum '[Ca4 Mn2 Cr4]' _cell_volume [209.0287] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2092 0.2908 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.0766 0.5766 0.5000 1 ]
ALEX_PBE
agm001227268
TbHfAu2
data_[Tb1Hf1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9188] _cell_length_b [4.9188] _cell_length_c [3.5462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbHfAu2] _chemical_formula_sum '[Tb1 Hf1 Au2]' _cell_volume [85.7986] _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 0.5000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004749343
ThGa2CoCu2
data_[Th1Ga2Co1Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5966] _cell_length_b [4.5966] _cell_length_c [5.0665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ThGa2CoCu2] _chemical_formula_sum '[Th1 Ga2 Co1 Cu2]' _cell_volume [107.0484] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.5000 0.5000 0.2648 1 ]
OQMD
1608953
Ti3V3Pd2
data_[Ti9V9Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [6.9270] _cell_length_b [6.9270] _cell_length_c [8.5021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Ti3V3Pd2] _chemical_formula_sum '[Ti9 V9 Pd6]' _cell_volume [353.3071] _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 [ Ti Ti0 9 0.0000 0.7478 0.0000 1 V V1 9 0.0000 0.2475 0.5000 1 Pd Pd2 6 0.0000 0.0000 0.2506 1 ]
ALEX_PBE
agm001321187
CeYPuMg
data_[Ce4Y4Pu4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6581] _cell_length_b [7.6581] _cell_length_c [7.6581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeYPuMg] _chemical_formula_sum '[Ce4 Y4 Pu4 Mg4]' _cell_volume [449.1135] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Pu Pu2 4 0.2500 0.2500 0.7500 1 Mg Mg3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002873820
SnIrO2
data_[Sn4Ir4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0905] _cell_length_b [4.0905] _cell_length_c [13.3914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SnIrO2] _chemical_formula_sum '[Sn4 Ir4 O8]' _cell_volume [224.0620] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2018 0.2500 0.1250 1 ]
ALEX_PBE
agm006039807
Ce2MgPt4
data_[Ce4Mg2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5471] _cell_length_b [5.5323] _cell_length_c [7.8785] _cell_angle_alpha [90.0000] _cell_angle_beta [120.6269] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2MgPt4] _chemical_formula_sum '[Ce4 Mg2 Pt8]' _cell_volume [320.5668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1843 0.5000 0.2969 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.1637 0.5000 0.6574 1 Pt Pt3 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm003399672
Tl(PbAu)2
data_[Tl2Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5232] _cell_length_b [4.6319] _cell_length_c [10.9052] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tl(PbAu)2] _chemical_formula_sum '[Tl2 Pb4 Au4]' _cell_volume [276.5804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.1191 0.2500 0.2738 1 Pb Pb1 2 0.2724 0.7500 0.0296 1 Pb Pb2 2 0.3998 0.2500 0.6258 1 Au Au3 2 0.1548 0.7500 0.4979 1 Au Au4 2 0.1980 0.2500 0.8600 1 ]
ALEX_SCAN
agm002607896
SrNb3Cd
data_[Sr1Nb3Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8271] _cell_length_b [4.8271] _cell_length_c [4.8271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrNb3Cd] _chemical_formula_sum '[Sr1 Nb3 Cd1]' _cell_volume [112.4730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Nb Nb1 3 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001565219
CsBMoRh2
data_[Cs1B1Mo1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 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 [4.8786] _cell_length_b [4.8786] _cell_length_c [4.5597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBMoRh2] _chemical_formula_sum '[Cs1 B1 Mo1 Rh2]' _cell_volume [108.5237] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 B B1 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
agm004823845
PuTl2SbSe4
data_[Pu1Tl2Sb1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3999] _cell_length_b [4.2359] _cell_length_c [8.0119] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7079] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PuTl2SbSe4] _chemical_formula_sum '[Pu1 Tl2 Sb1 Se4]' _cell_volume [239.2361] _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 [ Pu Pu0 1 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 Sb Sb3 1 0.5000 0.0000 0.0000 1 Se Se4 2 0.2339 0.0000 0.2045 1 Se Se5 2 0.2651 0.5000 0.7923 1 ]
ALEX_PBE
agm003599738
NpGaNi
data_[Np4Ga4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8692] _cell_length_b [14.7038] _cell_length_c [4.3846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NpGaNi] _chemical_formula_sum '[Np4 Ga4 Ni4]' _cell_volume [184.9805] _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 [ Np Np0 4 0.0000 0.2657 0.7500 1 Ga Ga1 4 0.0000 0.4203 0.2500 1 Ni Ni2 4 0.0000 0.0610 0.2500 1 ]
ALEX_PBE
agm004264858
Y2TaMn
data_[Y4Ta2Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3987] _cell_length_b [5.0887] _cell_length_c [10.2870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Y2TaMn] _chemical_formula_sum '[Y4 Ta2 Mn2]' _cell_volume [177.9126] _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 0.9952 1 Y Y1 2 0.0000 0.5000 0.7837 1 Ta Ta2 2 0.0000 0.5000 0.1932 1 Mn Mn3 2 0.0000 0.0000 0.5280 1 ]
ALEX_PBE
agm004963646
BaCr(InCl3)2
data_[Ba1Cr1In2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2482] _cell_length_b [7.6576] _cell_length_c [7.6583] _cell_angle_alpha [119.2508] _cell_angle_beta [114.3326] _cell_angle_gamma [90.3115] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaCr(InCl3)2] _chemical_formula_sum '[Ba1 Cr1 In2 Cl6]' _cell_volume [326.2909] _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 0.0000 0.0000 1 Cr Cr1 1 0.0000 0.5000 0.0000 1 In In2 2 0.2063 0.2690 0.5607 1 Cl Cl3 2 0.1209 0.7080 0.8966 1 Cl Cl4 2 0.2195 0.8399 0.4954 1 Cl Cl5 2 0.3026 0.3674 0.0402 1 ]
ALEX_PBE
agm001498026
BaNa2MnNb
data_[Ba1Na2Mn1Nb1] 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 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4666] _cell_length_b [5.4666] _cell_length_c [5.3564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNa2MnNb] _chemical_formula_sum '[Ba1 Na2 Mn1 Nb1]' _cell_volume [160.0712] _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 0.0000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Mn Mn2 1 0.5000 0.5000 0.5000 1 Nb Nb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001326735
NdThCdAu
data_[Nd4Th4Cd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5608] _cell_length_b [7.5608] _cell_length_c [7.5608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdThCdAu] _chemical_formula_sum '[Nd4 Th4 Cd4 Au4]' _cell_volume [432.2162] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001501337
NaZnTe2O
data_[Na1Zn1Te2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5757] _cell_length_b [5.5757] _cell_length_c [3.9663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaZnTe2O] _chemical_formula_sum '[Na1 Zn1 Te2 O1]' _cell_volume [123.3051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001987698
ThP2Au
data_[Th3P6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4263] _cell_length_b [4.4263] _cell_length_c [21.7130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThP2Au] _chemical_formula_sum '[Th3 P6 Au3]' _cell_volume [368.4072] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 3 -0.0000 -0.0000 0.5000 1 P P1 6 0.0000 0.0000 0.1061 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001520614
Y2HfZnSn
data_[Y2Hf1Zn1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2730] _cell_length_b [5.2730] _cell_length_c [5.0309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2HfZnSn] _chemical_formula_sum '[Y2 Hf1 Zn1 Sn1]' _cell_volume [139.8817] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 ]
OQMD
682558
CsPbO3
data_[Cs2Pb2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2307] _cell_length_b [6.2307] _cell_length_c [4.4064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [CsPbO3] _chemical_formula_sum '[Cs2 Pb2 O6]' _cell_volume [171.0658] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.5000 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 O O2 4 0.2433 0.7433 0.0000 1 O O3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002673944
SbOs2F
data_[Sb4Os8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2226] _cell_length_b [6.2226] _cell_length_c [6.2226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SbOs2F] _chemical_formula_sum '[Sb4 Os8 F4]' _cell_volume [240.9484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 4 0.0000 0.0000 0.0000 1 Os Os1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005519233
Ca3Mg5
data_[Ca6Mg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.8474] _cell_length_b [9.8474] _cell_length_c [5.8806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ca3Mg5] _chemical_formula_sum '[Ca6 Mg10]' _cell_volume [493.8518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.3881 0.7500 1 Mg Mg1 6 0.0000 0.1931 0.2500 1 Mg Mg2 4 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm006105180
NdTh4Sb5
data_[Nd2Th8Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5087] _cell_length_b [6.3690] _cell_length_c [22.5757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NdTh4Sb5] _chemical_formula_sum '[Nd2 Th8 Sb10]' _cell_volume [648.2788] _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 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.2003 1 Th Th2 4 0.0000 0.0000 0.4004 1 Sb Sb3 4 0.0000 0.5000 0.1997 1 Sb Sb4 4 0.0000 0.5000 0.3998 1 Sb Sb5 2 0.0000 0.5000 0.0000 1 ]
MP
mp-569853
CsNb4Br11
data_[Cs2Nb8Br22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [17.0895] _cell_length_b [7.4335] _cell_length_c [7.4740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CsNb4Br11] _chemical_formula_sum '[Cs2 Nb8 Br22]' _cell_volume [949.4558] _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 0.2500 0.5000 0.4907 1 Nb Nb1 4 0.0000 0.2071 0.0000 1 Nb Nb2 4 0.1387 0.0000 0.8827 1 Br Br3 8 0.0767 0.2514 0.6927 1 Br Br4 4 0.0842 0.5000 0.1284 1 Br Br5 4 0.0869 0.0000 0.2074 1 Br Br6 4 0.2500 0.2336 0.0108 1 Br Br7 2 0.2500 0.0000 0.6044 1 ]
ALEX_PBE
agm001313355
TbHoPdRu
data_[Tb4Ho4Pd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8956] _cell_length_b [6.8956] _cell_length_c [6.8956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbHoPdRu] _chemical_formula_sum '[Tb4 Ho4 Pd4 Ru4]' _cell_volume [327.8874] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004751156
Ag2GeTe2Se
data_[Ag8Ge4Te8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [13.3501] _cell_length_b [7.5939] _cell_length_c [7.1495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ag2GeTe2Se] _chemical_formula_sum '[Ag8 Ge4 Te8 Se4]' _cell_volume [724.8198] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.1542 0.1696 0.8178 1 Ge Ge1 4 0.0000 0.3483 0.3087 1 Te Te2 8 0.1609 0.1831 0.2061 1 Se Se3 4 0.0000 0.3511 0.6701 1 ]
ALEX_PBE
agm006107222
LiSm4Pd3
data_[Li1Sm4Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8452] _cell_length_b [4.6662] _cell_length_c [10.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiSm4Pd3] _chemical_formula_sum '[Li1 Sm4 Pd3]' _cell_volume [194.5547] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0686 1 Sm Sm1 1 0.0000 0.0000 0.1414 1 Sm Sm2 1 0.0000 0.5000 0.8510 1 Sm Sm3 1 0.5000 0.0000 0.6380 1 Sm Sm4 1 0.5000 0.5000 0.3704 1 Pd Pd5 1 0.0000 0.0000 0.4171 1 Pd Pd6 1 0.0000 0.5000 0.5869 1 Pd Pd7 1 0.5000 0.0000 0.9267 1 ]
OQMD
482974
CsTmZn2
data_[Cs4Tm4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5560] _cell_length_b [7.5560] _cell_length_c [7.5560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsTmZn2] _chemical_formula_sum '[Cs4 Tm4 Zn8]' _cell_volume [431.3964] _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 4 0.0000 0.0000 0.5000 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001284746
ScGeRuRh
data_[Sc4Ge4Ru4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2109] _cell_length_b [6.2109] _cell_length_c [6.2109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScGeRuRh] _chemical_formula_sum '[Sc4 Ge4 Ru4 Rh4]' _cell_volume [239.5907] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002133805
Al2ZnSe4
data_[Al6Zn3Se12] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8326] _cell_length_b [3.8326] _cell_length_c [38.5494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Al2ZnSe4] _chemical_formula_sum '[Al6 Zn3 Se12]' _cell_volume [490.3802] _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 [ Al Al0 6 0.0000 0.0000 0.2386 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.1231 1 Se Se3 6 0.0000 0.0000 0.2986 1 ]
ALEX_PBE
agm004716202
Th8Te4IrPt3
data_[Th16Te8Ir2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9194] _cell_length_b [8.3524] _cell_length_c [9.1359] _cell_angle_alpha [90.0000] _cell_angle_beta [123.1194] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th8Te4IrPt3] _chemical_formula_sum '[Th16 Te8 Ir2 Pt6]' _cell_volume [953.4842] _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 0.0108 0.2458 0.7924 1 Th Th1 4 0.2355 0.0000 0.2079 1 Th Th2 4 0.2382 0.5000 0.2093 1 Te Te3 4 0.2500 0.2500 0.5000 1 Te Te4 2 0.0000 0.0000 0.5000 1 Te Te5 2 0.0000 0.5000 0.5000 1 Ir Ir6 2 0.0000 0.0000 0.0000 1 Pt Pt7 4 0.2500 0.2500 0.0000 1 Pt Pt8 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005847859
IrRh4W
data_[Ir4Rh16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.2698] _cell_length_b [14.5936] _cell_length_c [4.6612] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [IrRh4W] _chemical_formula_sum '[Ir4 Rh16 W4]' _cell_volume [358.3655] _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 [ Ir Ir0 4 0.0000 0.1377 0.7500 1 Rh Rh1 8 0.2466 0.0290 0.3676 1 Rh Rh2 8 0.2493 0.2007 0.2341 1 W W3 4 0.0000 0.3620 0.2500 1 ]
ALEX_PBE
agm002323883
Y2Sn3Ru
data_[Y4Sn6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.0525] _cell_length_b [6.0525] _cell_length_c [8.7585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Y2Sn3Ru] _chemical_formula_sum '[Y4 Sn6 Ru2]' _cell_volume [277.8646] _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 0.3333 0.6667 0.4401 1 Sn Sn1 6 0.1658 0.3316 0.7500 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005090071
RbLaMgI6
data_[Rb2La2Mg2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.9671] _cell_length_b [7.9671] _cell_length_c [16.2682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbLaMgI6] _chemical_formula_sum '[Rb2 La2 Mg2 I12]' _cell_volume [894.2766] _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 La La1 2 0.3333 0.6667 0.2500 1 Mg Mg2 2 0.3333 0.6667 0.7500 1 I I3 12 0.0208 0.3803 0.6418 1 ]
ALEX_PBE
agm006081994
Ac3PaPt4
data_[Ac6Pa2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.4921] _cell_length_b [8.6374] _cell_length_c [7.4452] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5792] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Ac3PaPt4] _chemical_formula_sum '[Ac6 Pa2 Pt8]' _cell_volume [453.9404] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.3725 0.7500 1 Ac Ac1 2 0.5000 0.1242 0.7500 1 Ac Ac2 2 0.5000 0.3728 0.2500 1 Pa Pa3 2 0.0000 0.1215 0.2500 1 Pt Pt4 4 0.2220 0.1101 0.0032 1 Pt Pt5 4 0.2364 0.3583 0.4814 1 ]
ALEX_PBE
agm003557990
CeEr3Sc4
data_[Ce2Er6Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [22.0556] _cell_length_b [3.3915] _cell_length_c [5.8548] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4233] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeEr3Sc4] _chemical_formula_sum '[Ce2 Er6 Sc8]' _cell_volume [435.9928] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Er Er1 4 0.1283 0.0000 0.8787 1 Er Er2 2 0.0000 0.0000 0.5000 1 Sc Sc3 4 0.1283 0.5000 0.3747 1 Sc Sc4 4 0.2494 0.0000 0.2565 1 ]
ALEX_PBE
agm003543015
Rb3GaS3
data_[Rb6Ga2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [9.8953] _cell_length_b [9.8953] _cell_length_c [6.6779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Rb3GaS3] _chemical_formula_sum '[Rb6 Ga2 S6]' _cell_volume [566.2810] _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 6 0.1817 0.3634 0.7500 1 Ga Ga1 2 0.3333 0.6667 0.2500 1 S S2 6 0.2042 0.4084 0.2500 1 ]
ALEX_PBE
agm005704527
NdSeN
data_[Nd4Se4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9292] _cell_length_b [4.1657] _cell_length_c [8.4544] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5680] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NdSeN] _chemical_formula_sum '[Nd4 Se4 N4]' _cell_volume [305.6930] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.3376 0.2446 0.0843 1 Se Se1 4 0.3166 0.7494 0.8291 1 N N2 4 0.0575 0.0674 0.0142 1 ]
ALEX_PBE
agm004754970
Pm2HfScPt2
data_[Pm8Hf4Sc4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.5356] _cell_length_b [13.7468] _cell_length_c [6.5261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pm2HfScPt2] _chemical_formula_sum '[Pm8 Hf4 Sc4 Pt8]' _cell_volume [586.3327] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2459 0.6862 0.5000 1 Hf Hf1 4 0.0000 0.0000 0.2500 1 Sc Sc2 4 0.0000 0.5000 0.2500 1 Pt Pt3 8 0.2427 0.1046 0.0000 1 ]
OQMD
1007367
Na2Cu2Mo3
data_[Na6Cu6Mo9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3963] _cell_length_b [4.3963] _cell_length_c [21.4818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Na2Cu2Mo3] _chemical_formula_sum '[Na6 Cu6 Mo9]' _cell_volume [359.5580] _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 0.2321 1 Na Na1 3 0.0000 0.0000 0.8189 1 Cu Cu2 3 0.0000 0.0000 0.4950 1 Cu Cu3 3 0.0000 0.0000 0.9586 1 Mo Mo4 3 0.0000 0.0000 0.0742 1 Mo Mo5 3 0.0000 0.0000 0.3755 1 Mo Mo6 3 0.0000 0.0000 0.6707 1 ]
ALEX_PBE
agm006084037
Hf4ZrSc5
data_[Hf8Zr2Sc10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0981] _cell_length_b [6.2465] _cell_length_c [12.9071] _cell_angle_alpha [82.3123] _cell_angle_beta [81.7050] _cell_angle_gamma [74.5078] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Hf4ZrSc5] _chemical_formula_sum '[Hf8 Zr2 Sc10]' _cell_volume [466.4958] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0601 0.2412 0.9780 1 Hf Hf1 2 0.0928 0.9442 0.6001 1 Hf Hf2 2 0.1041 0.4467 0.5996 1 Hf Hf3 2 0.4505 0.7760 0.9899 1 Zr Zr4 2 0.3662 0.6763 0.4095 1 Sc Sc5 2 0.1834 0.0120 0.1858 1 Sc Sc6 2 0.2091 0.5075 0.1963 1 Sc Sc7 2 0.2734 0.5879 0.8031 1 Sc Sc8 2 0.3147 0.0932 0.7739 1 Sc Sc9 2 0.3726 0.1832 0.4080 1 ]
ALEX_PBE
agm003396660
La(CuNi)2
data_[La4Cu8Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0129] _cell_length_b [4.0129] _cell_length_c [20.3941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La(CuNi)2] _chemical_formula_sum '[La4 Cu8 Ni8]' _cell_volume [328.4173] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3730 1 Cu Cu1 4 0.0000 0.0000 0.1834 1 Cu Cu2 4 0.0000 0.5000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.0660 1 Ni Ni4 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005587626
Pm3(Pr2Y)2
data_[Pm6Pr8Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1729] _cell_length_b [3.6941] _cell_length_c [9.1241] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5781] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3(Pr2Y)2] _chemical_formula_sum '[Pm6 Pr8 Y4]' _cell_volume [628.1585] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0751 0.0000 0.1679 1 Pm Pm1 4 0.0940 0.5000 0.8336 1 Pr Pr2 4 0.1677 0.5000 0.5050 1 Pm Pm3 2 0.0000 0.0000 0.5000 1 Y Y4 4 0.2406 0.5000 0.1637 1 ]
ALEX_PBE
agm005753021
LiIn4Pb
data_[Li1In4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5281] _cell_length_b [4.1931] _cell_length_c [10.4529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiIn4Pb] _chemical_formula_sum '[Li1 In4 Pb1]' _cell_volume [154.6372] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.0000 0.3075 1 In In2 2 0.5000 0.5000 0.1474 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005427628
Te4PCl
data_[Te16P4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8032] _cell_length_b [8.8032] _cell_length_c [8.8032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Te4PCl] _chemical_formula_sum '[Te16 P4 Cl4]' _cell_volume [682.2176] _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 [ Te Te0 16 0.1260 0.1260 0.6260 1 P P1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005744733
Sm2PdSe3
data_[Sm8Pd4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.7813] _cell_length_b [4.1597] _cell_length_c [11.4910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sm2PdSe3] _chemical_formula_sum '[Sm8 Pd4 Se12]' _cell_volume [563.1279] _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 0.0263 0.2500 0.3118 1 Sm Sm1 4 0.1990 0.2500 0.0116 1 Pd Pd2 4 0.2167 0.7500 0.2469 1 Se Se3 4 0.0411 0.7500 0.1223 1 Se Se4 4 0.1156 0.2500 0.5605 1 Se Se5 4 0.1955 0.7500 0.8259 1 ]
ALEX_PBE
agm001217576
TbNdHo2
data_[Tb1Nd1Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0574] _cell_length_b [5.0574] _cell_length_c [5.0363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbNdHo2] _chemical_formula_sum '[Tb1 Nd1 Ho2]' _cell_volume [128.8158] _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 0.5000 0.5000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.5000 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006109367
La8Pr5In
data_[La16Pr10In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [16.0293] _cell_length_b [8.5730] _cell_length_c [8.8046] _cell_angle_alpha [90.0000] _cell_angle_beta [122.9946] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [La8Pr5In] _chemical_formula_sum '[La16 Pr10 In2]' _cell_volume [1014.7834] _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 0.1172 0.5269 0.6987 1 La La1 4 0.1759 0.7719 0.0810 1 La La2 4 0.1819 0.2632 0.4261 1 La La3 4 0.1917 0.9459 0.7581 1 Pr Pr4 4 0.0514 0.8503 0.3064 1 Pr Pr5 4 0.0993 0.1726 0.9648 1 Pr Pr6 2 0.0000 0.5067 0.0000 1 In In7 2 0.0000 0.1816 0.5000 1 ]
ALEX_PBE
agm004843783
TmPu(NpSb2)2
data_[Tm1Pu1Np2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Np 1.3600 1.7500 1.0000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5687] _cell_length_b [4.3783] _cell_length_c [7.6384] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3257] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TmPu(NpSb2)2] _chemical_formula_sum '[Tm1 Pu1 Np2 Sb4]' _cell_volume [238.8587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Pu Pu1 1 0.5000 0.5000 0.0000 1 Np Np2 1 0.0000 0.5000 0.5000 1 Np Np3 1 0.5000 0.0000 0.5000 1 Sb Sb4 2 0.2471 0.5000 0.2482 1 Sb Sb5 2 0.2474 0.0000 0.7503 1 ]
ALEX_PBE
agm004593765
AcBi2Sb2Pd7
data_[Ac2Bi4Sb4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9630] _cell_length_b [5.9234] _cell_length_c [15.3360] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2449] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcBi2Sb2Pd7] _chemical_formula_sum '[Ac2 Bi4 Sb4 Pd14]' _cell_volume [538.4739] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.1247 0.0000 0.4073 1 Sb Sb2 4 0.0712 0.5000 0.2547 1 Pd Pd3 8 0.2087 0.2498 0.8518 1 Pd Pd4 4 0.1377 0.5000 0.4271 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005673783
Pr2Mg12Ga7
data_[Pr2Mg12Ga7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.4423] _cell_length_b [11.4423] _cell_length_c [4.0677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Pr2Mg12Ga7] _chemical_formula_sum '[Pr2 Mg12 Ga7]' _cell_volume [461.2115] _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 2 0.3333 0.6667 0.7616 1 Mg Mg1 6 0.0506 0.4342 0.2506 1 Mg Mg2 6 0.1056 0.2592 0.7495 1 Ga Ga3 6 0.1357 0.7098 0.2542 1 Ga Ga4 1 0.0000 0.0000 0.0000 1 ]
OQMD
470363
K2RbTi
data_[K8Rb4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.4548] _cell_length_b [9.4548] _cell_length_c [9.4548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2RbTi] _chemical_formula_sum '[K8 Rb4 Ti4]' _cell_volume [845.1883] _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 Rb Rb1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002195299
NdAl2Ni3
data_[Nd1Al2Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2516] _cell_length_b [5.2516] _cell_length_c [3.7654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdAl2Ni3] _chemical_formula_sum '[Nd1 Al2 Ni3]' _cell_volume [89.9342] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.0000 1 Ni Ni2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005455646
OsAu2
data_[Os4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3700] _cell_length_b [2.8285] _cell_length_c [8.3394] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1316] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [OsAu2] _chemical_formula_sum '[Os4 Au8]' _cell_volume [200.0989] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 4 0.1628 0.5000 0.5598 1 Au Au1 4 0.0068 0.0000 0.7471 1 Au Au2 4 0.1694 0.5000 0.0972 1 ]
ALEX_PBE
agm001761417
LaTaP2O
data_[La1Ta1P2O1] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9728] _cell_length_b [4.9728] _cell_length_c [3.9425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTaP2O] _chemical_formula_sum '[La1 Ta1 P2 O1]' _cell_volume [97.4939] _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 0.5000 1 Ta Ta1 1 0.5000 0.5000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
JARVIS-DFT
JVASP-155461
TiMn(CuS2)2
data_[Ti2Mn2Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.4004] _cell_length_b [5.4004] _cell_length_c [10.6007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [TiMn(CuS2)2] _chemical_formula_sum '[Ti2 Mn2 Cu4 S8]' _cell_volume [309.1667] _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 [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.5000 0.2500 1 S S3 8 0.2443 0.2443 0.8727 1 ]
ALEX_SCAN
agm002332135
PrCl2
data_[Pr3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8744] _cell_length_b [3.8744] _cell_length_c [20.2029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrCl2] _chemical_formula_sum '[Pr3 Cl6]' _cell_volume [262.6293] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 1.0000 1 Cl Cl1 3 0.0000 0.0000 0.2465 1 Cl Cl2 3 0.0000 0.0000 0.4201 1 ]
OQMD
746887
Hg2BiRh
data_[Hg8Bi4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0693] _cell_length_b [7.0693] _cell_length_c [7.0693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hg2BiRh] _chemical_formula_sum '[Hg8 Bi4 Rh4]' _cell_volume [353.2919] _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 [ Hg Hg0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003914296
TlPbCl2
data_[Tl2Pb2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3797] _cell_length_b [4.3797] _cell_length_c [12.0891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlPbCl2] _chemical_formula_sum '[Tl2 Pb2 Cl4]' _cell_volume [231.8877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.0000 0.5000 0.2500 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm001829729
AcCe3
data_[Ac1Ce3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8140] _cell_length_b [5.5587] _cell_length_c [5.9931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AcCe3] _chemical_formula_sum '[Ac1 Ce3]' _cell_volume [127.0583] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.3307 1 Ce Ce1 1 0.0000 0.5000 0.9105 1 Ce Ce2 1 0.5000 0.0000 0.8440 1 Ce Ce3 1 0.5000 0.5000 0.5815 1 ]
ALEX_PBE
agm003363165
Sm5(DyIr2)2
data_[Sm10Dy4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [24.2653] _cell_length_b [3.7282] _cell_length_c [6.9960] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm5(DyIr2)2] _chemical_formula_sum '[Sm10 Dy4 Ir8]' _cell_volume [621.4449] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1343 0.0000 0.7188 1 Sm Sm1 4 0.2303 0.0000 0.2750 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Dy Dy3 4 0.0841 0.0000 0.1946 1 Ir Ir4 4 0.0285 0.0000 0.8154 1 Ir Ir5 4 0.1612 0.5000 0.4368 1 ]
ALEX_PBE
agm001348042
CaNiAgPb
data_[Ca4Ni4Ag4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9395] _cell_length_b [6.9395] _cell_length_c [6.9395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaNiAgPb] _chemical_formula_sum '[Ca4 Ni4 Ag4 Pb4]' _cell_volume [334.1868] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001148420
FeCoPd2
data_[Fe1Co1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6915] _cell_length_b [2.6915] _cell_length_c [7.5251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeCoPd2] _chemical_formula_sum '[Fe1 Co1 Pd2]' _cell_volume [54.5139] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Co Co1 1 0.5000 0.5000 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.2478 1 ]
ALEX_PBE
agm003880753
Ca2TePb
data_[Ca4Te2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0922] _cell_length_b [4.9139] _cell_length_c [12.7005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ca2TePb] _chemical_formula_sum '[Ca4 Te2 Pb2]' _cell_volume [255.3925] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9704 1 Ca Ca1 2 0.0000 0.5000 0.7358 1 Te Te2 2 0.0000 0.5000 0.2669 1 Pb Pb3 2 0.0000 0.0000 0.5269 1 ]
ALEX_PBE
agm001220291
PrPb2Au
data_[Pr1Pb2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7957] _cell_length_b [4.7957] _cell_length_c [4.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrPb2Au] _chemical_formula_sum '[Pr1 Pb2 Au1]' _cell_volume [107.7633] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Pb Pb1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004312759
CaCrW
data_[Ca1Cr1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7052] _cell_length_b [4.7052] _cell_length_c [2.9515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CaCrW] _chemical_formula_sum '[Ca1 Cr1 W1]' _cell_volume [56.5895] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.6667 0.3333 0.0059 1 Cr Cr1 1 0.0000 0.0000 0.4108 1 W W2 1 0.3333 0.6667 0.5833 1 ]
ALEX_PBE
agm005773081
Nd(PuCd3)2
data_[Nd3Pu6Cd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9005] _cell_length_b [8.9005] _cell_length_c [9.7336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd(PuCd3)2] _chemical_formula_sum '[Nd3 Pu6 Cd18]' _cell_volume [667.7821] _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 [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Pu Pu1 6 0.0000 0.0000 0.3406 1 Cd Cd2 18 0.0000 0.3338 0.5000 1 ]
ALEX_PBE
agm005415369
Al(FePt)2
data_[Al2Fe4Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2589] _cell_length_b [3.2589] _cell_length_c [13.8294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al(FePt)2] _chemical_formula_sum '[Al2 Fe4 Pt4]' _cell_volume [146.8766] _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 Fe Fe1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.4011 1 ]
ALEX_PBE
agm006015633
Cs6ZnPb3
data_[Cs12Zn2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4408] _cell_length_b [6.7956] _cell_length_c [12.3627] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1687] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs6ZnPb3] _chemical_formula_sum '[Cs12 Zn2 Pb6]' _cell_volume [991.7435] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1624 0.5000 0.0605 1 Cs Cs1 4 0.1659 0.5000 0.7309 1 Cs Cs2 4 0.1716 0.5000 0.4043 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Pb Pb4 4 0.0022 0.0000 0.7768 1 Pb Pb5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005534734
Na3Hg5
data_[Na3Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1142] _cell_length_b [8.1142] _cell_length_c [3.6982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Na3Hg5] _chemical_formula_sum '[Na3 Hg5]' _cell_volume [210.8669] _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 3 0.0000 0.3827 0.5000 1 Hg Hg1 3 0.0000 0.7658 0.0000 1 Hg Hg2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004730232
Sm4Ho3ErS8
data_[Sm12Ho9Er3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8448] _cell_length_b [7.8448] _cell_length_c [19.5615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm4Ho3ErS8] _chemical_formula_sum '[Sm12 Ho9 Er3 S24]' _cell_volume [1042.5360] _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 9 0.0000 0.5000 0.5000 1 Sm Sm1 3 -0.0000 -0.0000 0.5000 1 Ho Ho2 9 0.0000 0.5000 0.0000 1 Er Er3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0010 0.5005 0.7455 1 S S5 6 0.0000 0.0000 0.2543 1 ]
ALEX_PBE
agm005520124
Si5Os3
data_[Si10Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.4183] _cell_length_b [7.4183] _cell_length_c [4.7507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Si5Os3] _chemical_formula_sum '[Si10 Os6]' _cell_volume [226.4110] _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 [ Si Si0 6 0.0000 0.2586 0.2500 1 Si Si1 4 0.3333 0.6667 0.0000 1 Os Os2 6 0.0000 0.3757 0.7500 1 ]
ALEX_PBE
agm001369723
AcNdZnSb
data_[Ac4Nd4Zn4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8097] _cell_length_b [7.8097] _cell_length_c [7.8097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcNdZnSb] _chemical_formula_sum '[Ac4 Nd4 Zn4 Sb4]' _cell_volume [476.3317] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.7500 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003027869
Y(CdSb)2
data_[Y2Cd4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1046] _cell_length_b [8.1046] _cell_length_c [3.9631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y(CdSb)2] _chemical_formula_sum '[Y2 Cd4 Sb4]' _cell_volume [260.3140] _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 Cd Cd1 4 0.1218 0.3782 0.0000 1 Sb Sb2 4 0.1819 0.6819 0.5000 1 ]
ALEX_SCAN
agm002678177
Y2TlGa
data_[Y8Tl4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2756] _cell_length_b [7.2756] _cell_length_c [7.2756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2TlGa] _chemical_formula_sum '[Y8 Tl4 Ga4]' _cell_volume [385.1285] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004862737
La2Pr4NdSc
data_[La2Pr4Nd1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1641] _cell_length_b [5.1641] _cell_length_c [10.4020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2Pr4NdSc] _chemical_formula_sum '[La2 Pr4 Nd1 Sc1]' _cell_volume [277.3977] _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 La La1 1 0.5000 0.5000 0.5000 1 Pr Pr2 4 0.0000 0.5000 0.2567 1 Nd Nd3 1 0.5000 0.5000 0.0000 1 Sc Sc4 1 0.0000 0.0000 0.5000 1 ]
OQMD
398395
ErUTe2
data_[Er4U4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5236] _cell_length_b [7.5236] _cell_length_c [7.5236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErUTe2] _chemical_formula_sum '[Er4 U4 Te8]' _cell_volume [425.8697] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 U U1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003457952
Li(Pr2Pt)2
data_[Li4Pr16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.0272] _cell_length_b [15.6067] _cell_length_c [7.0956] _cell_angle_alpha [90.0000] _cell_angle_beta [128.1822] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Li(Pr2Pt)2] _chemical_formula_sum '[Li4 Pr16 Pt8]' _cell_volume [785.7803] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0618 0.1349 0.3879 1 Pr Pr1 4 0.0817 0.6752 0.7415 1 Pr Pr2 4 0.2865 0.2433 0.9628 1 Pr Pr3 4 0.3163 0.0262 0.2253 1 Pr Pr4 4 0.3338 0.4751 0.0987 1 Pt Pt5 4 0.0763 0.4011 0.6276 1 Pt Pt6 4 0.4871 0.6561 0.9573 1 ]
ALEX_PBE
agm002870475
Ga2AuO
data_[Ga8Au4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8213] _cell_length_b [5.8213] _cell_length_c [8.2552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ga2AuO] _chemical_formula_sum '[Ga8 Au4 O4]' _cell_volume [279.7489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.1863 0.2500 0.6250 1 Au Au1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003449604
Sn(GeSe2)2
data_[Sn2Ge4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.8429] _cell_length_b [7.8429] _cell_length_c [6.4241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Sn(GeSe2)2] _chemical_formula_sum '[Sn2 Ge4 Se8]' _cell_volume [395.1538] _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 [ Sn Sn0 2 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.5000 0.2500 1 Se Se2 8 0.1635 0.3119 0.0000 1 ]
ALEX_PBE
agm003932106
YHgCl2
data_[Y2Hg2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2965] _cell_length_b [4.2965] _cell_length_c [10.1913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [YHgCl2] _chemical_formula_sum '[Y2 Hg2 Cl4]' _cell_volume [188.1291] _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 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.7500 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004970865
Sm2AlVS6
data_[Sm4Al2V2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3156] _cell_length_b [6.8988] _cell_length_c [11.0672] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3916] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sm2AlVS6] _chemical_formula_sum '[Sm4 Al2 V2 S12]' _cell_volume [397.9103] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2127 0.6010 0.7512 1 Al Al1 2 0.5000 0.0000 0.0000 1 V V2 2 0.0000 0.0000 0.5000 1 S S3 4 0.1276 0.6855 0.4467 1 S S4 4 0.2651 0.1893 0.4457 1 S S5 4 0.3679 0.5215 0.2513 1 ]