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mattergen_den_ehull

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18
CIF
stringlengths
763
1.78k
Density (g/cm^3)
stringlengths
3
6
energy_above_hull
stringclasses
101 values
norm_Density (g/cm^3)
stringlengths
3
6
norm_energy_above_hull
stringclasses
101 values
Mattergen
DyBeSi2Rh
data_[Dy2Be2Si4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8977] _cell_length_b [3.8977] _cell_length_c [10.2452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [DyBeSi2Rh] _chemical_formula_sum '[Dy2 Be2 Si4 Rh2]' _cell_volume [155.6450] _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 [ Dy Dy0 2 0.0000 0.0000 0.0000 1.0 Be Be1 2 0.0000 0.5000 0.7500 1.0 Si Si2 4 0.0000 0.0000 0.3832 1.0 Rh Rh3 2 0.0000 0.5000 0.2500 1.0 ]
7.054
0.002
0.2767
0.02
Mattergen
In2SnBi2Au7
data_[In4Sn2Bi4Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1123] _cell_length_b [5.8545] _cell_length_c [16.2960] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2SnBi2Au7] _chemical_formula_sum '[In4 Sn2 Bi4 Au14]' _cell_volume [580.7531] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0817 0.5000 0.2574 1.0 Sn Sn1 2 0.0000 0.0000 0.0000 1.0 Bi Bi2 4 0.1015 0.0000 0.4129 1.0 Au Au3 8 0.2047 0.2511 0.8609 1.0 Au Au4 4 0.1052 0.5000 0.4238 1.0 Au Au5 2 0.0000 0.5000 0.0000 1.0 ]
12.267
0.097
0.4812
0.97
Mattergen
NaHoZnSe3
data_[Na2Ho2Zn2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3727] _cell_length_b [4.0905] _cell_length_c [10.0879] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4520] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NaHoZnSe3] _chemical_formula_sum '[Na2 Ho2 Zn2 Se6]' _cell_volume [331.3517] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.1905 0.2500 0.1775 1.0 Ho Ho1 2 0.3272 0.7500 0.8524 1.0 Zn Zn2 2 0.0802 0.2500 0.6026 1.0 Se Se3 2 0.0833 0.2500 0.8480 1.0 Se Se4 2 0.2240 0.7500 0.5451 1.0 Se Se5 2 0.4375 0.7500 0.1475 1.0 ]
4.913
0.063
0.1927
0.63
Mattergen
Ag2HgI4
data_[Ag4Hg2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.6243] _cell_length_b [6.6243] _cell_length_c [13.1555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Ag2HgI4] _chemical_formula_sum '[Ag4 Hg2 I8]' _cell_volume [577.2761] _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 [ Ag Ag0 4 0.0000 0.5000 0.2500 1.0 Hg Hg1 2 0.0000 0.0000 0.5000 1.0 I I2 8 0.2488 0.2488 0.1248 1.0 ]
5.315
0.0
0.2085
0.0
Mattergen
BaSnO3
data_[Ba4Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.0782] _cell_length_b [4.2638] _cell_length_c [6.3995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaSnO3] _chemical_formula_sum '[Ba4 Sn4 O12]' _cell_volume [384.1423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1415 0.7500 0.4120 1.0 Sn Sn1 4 0.0848 0.2500 0.9298 1.0 O O2 4 0.0567 0.7500 0.9778 1.0 O O3 4 0.0842 0.2500 0.6251 1.0 O O4 4 0.1910 0.2500 0.1284 1.0 ]
5.257
0.087
0.2062
0.87
Mattergen
TbSmCoRu
data_[Tb2Sm2Co2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0326] _cell_length_b [4.1997] _cell_length_c [10.3957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbSmCoRu] _chemical_formula_sum '[Tb2 Sm2 Co2 Ru2]' _cell_volume [176.0576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.8559 1.0 Sm Sm1 2 0.5000 0.0000 0.1460 1.0 Co Co2 2 0.0000 0.0000 0.5565 1.0 Ru Ru3 2 0.5000 0.0000 0.4416 1.0 ]
8.852
0.074
0.3472
0.74
Mattergen
HfGaCuTe3
data_[Hf2Ga2Cu2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2385] _cell_length_b [4.0640] _cell_length_c [10.4924] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6383] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HfGaCuTe3] _chemical_formula_sum '[Hf2 Ga2 Cu2 Te6]' _cell_volume [330.8667] _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 0.2897 0.2500 0.8194 1.0 Ga Ga1 2 0.2954 0.7500 0.2954 1.0 Cu Cu2 2 0.0846 0.7500 0.5979 1.0 Te Te3 2 0.0528 0.7500 0.8385 1.0 Te Te4 2 0.2605 0.2500 0.5442 1.0 Te Te5 2 0.4338 0.2500 0.1245 1.0 ]
6.972
0.087
0.2735
0.87
Mattergen
Rb2AgBrCl6
data_[Rb4Ag2Br2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3785] _cell_length_b [7.3785] _cell_length_c [11.6900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2AgBrCl6] _chemical_formula_sum '[Rb4 Ag2 Br2 Cl12]' _cell_volume [636.4267] _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 0.0000 0.5000 0.2500 1.0 Ag Ag1 2 0.0000 0.0000 0.0000 1.0 Br Br2 2 0.0000 0.0000 0.5000 1.0 Cl Cl3 8 0.2372 0.2372 0.5000 1.0 Cl Cl4 4 0.0000 0.0000 0.2074 1.0 ]
2.982
0.073
0.117
0.73
Mattergen
Nd3CdIn2
data_[Nd3Cd1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7456] _cell_length_b [3.7456] _cell_length_c [12.3746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd3CdIn2] _chemical_formula_sum '[Nd3 Cd1 In2]' _cell_volume [173.6137] _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 2 0.0000 0.0000 0.3350 1.0 Nd Nd1 1 0.0000 0.0000 0.0000 1.0 Cd Cd2 1 0.5000 0.5000 0.5000 1.0 In In3 2 0.5000 0.5000 0.1696 1.0 ]
7.41
0.003
0.2907
0.03
Mattergen
La2CuP4Ir3
data_[La2Cu1P4Ir3] 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 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2603] _cell_length_b [4.2603] _cell_length_c [9.5352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2CuP4Ir3] _chemical_formula_sum '[La2 Cu1 P4 Ir3]' _cell_volume [173.0665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7556 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 P P2 2 0.0000 0.5000 0.3661 1.0 P P3 1 0.0000 0.0000 0.0000 1.0 P P4 1 0.5000 0.5000 0.0000 1.0 Ir Ir5 2 0.0000 0.5000 0.1101 1.0 Ir Ir6 1 0.0000 0.0000 0.5000 1.0 ]
9.997
0.011
0.3921
0.11
Mattergen
TmBO3
data_[Tm6B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.9580] _cell_length_b [4.9580] _cell_length_c [16.4293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [TmBO3] _chemical_formula_sum '[Tm6 B6 O18]' _cell_volume [349.7573] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.0000 1.0 B B1 6 0.0000 0.0000 0.2500 1.0 O O2 18 0.0000 0.2802 0.7500 1.0 ]
6.488
0.0
0.2545
0.0
Mattergen
HfTi5In7
data_[Hf2Ti10In14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.8228] _cell_length_b [9.6064] _cell_length_c [9.9720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [HfTi5In7] _chemical_formula_sum '[Hf2 Ti10 In14]' _cell_volume [557.8011] _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 0.0000 0.0000 0.0603 1.0 Ti Ti1 8 0.2439 0.2332 0.2374 1.0 Ti Ti2 2 0.0000 0.5000 0.7342 1.0 In In3 4 0.0000 0.3141 0.9837 1.0 In In4 4 0.0000 0.3194 0.4909 1.0 In In5 2 0.0000 0.0000 0.3577 1.0 In In6 2 0.0000 0.0000 0.7139 1.0 In In7 2 0.0000 0.5000 0.2353 1.0 ]
7.273
0.09
0.2853
0.9
Mattergen
ZnSnIrRh
data_[Zn4Sn4Ir4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2986] _cell_length_b [6.2986] _cell_length_c [6.2986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnSnIrRh] _chemical_formula_sum '[Zn4 Sn4 Ir4 Rh4]' _cell_volume [249.8779] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1.0 Sn Sn1 4 0.2500 0.2500 0.2500 1.0 Ir Ir2 4 0.0000 0.0000 0.5000 1.0 Rh Rh3 4 0.0000 0.0000 0.0000 1.0 ]
12.739
0.033
0.4997
0.33
Mattergen
MgZnAu2
data_[Mg1Zn1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6941] _cell_length_b [4.6941] _cell_length_c [3.1194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgZnAu2] _chemical_formula_sum '[Mg1 Zn1 Au2]' _cell_volume [68.7344] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5000 1.0 Zn Zn1 1 0.5000 0.5000 0.5000 1.0 Au Au2 2 0.0000 0.5000 0.0000 1.0 ]
11.684
0.042
0.4583
0.42
Mattergen
Ce(Mg2Sn)2
data_[Ce2Mg8Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.6801] _cell_length_b [8.6801] _cell_length_c [4.5794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ce(Mg2Sn)2] _chemical_formula_sum '[Ce2 Mg8 Sn4]' _cell_volume [345.0301] _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 0.0000 0.5000 1.0 Mg Mg1 8 0.0963 0.3495 0.0000 1.0 Sn Sn2 4 0.2015 0.7985 0.0000 1.0 ]
4.57
0.078
0.1793
0.78
Mattergen
Tl2Hg2I7
data_[Tl4Hg4I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1136] _cell_length_b [13.6070] _cell_length_c [7.4560] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2684] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2Hg2I7] _chemical_formula_sum '[Tl4 Hg4 I14]' _cell_volume [1115.8009] _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 4 0.0000 0.2966 0.0000 1.0 Hg Hg1 4 0.2478 0.5000 0.5831 1.0 I I2 8 0.2454 0.3213 0.7747 1.0 I I3 4 0.0987 0.5000 0.2422 1.0 I I4 2 0.0000 0.0000 0.5000 1.0 ]
5.055
0.09
0.1983
0.9
Mattergen
V5Ga4H
data_[V10Ga8H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.5695] _cell_length_b [8.5695] _cell_length_c [3.5608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V5Ga4H] _chemical_formula_sum '[V10 Ga8 H2]' _cell_volume [261.4947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.1720 0.1720 0.0000 1.0 V V1 2 0.0000 0.0000 0.5000 1.0 Ga Ga2 8 0.0000 0.3164 0.5000 1.0 H H3 2 0.0000 0.0000 0.0000 1.0 ]
6.79
0.061
0.2663
0.61
Mattergen
LaTb3(BO3)4
data_[La3Tb9B12O36] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [10.2421] _cell_length_b [10.2421] _cell_length_c [8.6589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [LaTb3(BO3)4] _chemical_formula_sum '[La3 Tb9 B12 O36]' _cell_volume [786.6334] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.0000 0.5356 0.0000 1.0 La La1 3 0.0000 0.0000 0.0000 1.0 B B2 9 0.0000 0.4632 0.5000 1.0 B B3 3 0.0000 0.0000 0.5000 1.0 O O4 18 0.0037 0.1994 0.1723 1.0 O O5 9 0.0000 0.5982 0.5000 1.0 O O6 9 0.0000 0.8649 0.5000 1.0 ]
5.389
0.012
0.2114
0.12
Mattergen
BaIn5Pt2
data_[Ba2In10Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5277] _cell_length_b [8.0435] _cell_length_c [11.1025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaIn5Pt2] _chemical_formula_sum '[Ba2 In10 Pt4]' _cell_volume [404.3367] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1.0 In In1 8 0.0000 0.1946 0.3457 1.0 In In2 2 0.0000 0.5000 0.0000 1.0 Pt Pt3 4 0.0000 0.5000 0.2383 1.0 ]
9.048
0.0
0.3549
0.0
Mattergen
Mg2TaInO6
data_[Mg6Ta3In3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.3008] _cell_length_b [5.3008] _cell_length_c [14.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Mg2TaInO6] _chemical_formula_sum '[Mg6 Ta3 In3 O18]' _cell_volume [348.0210] _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 [ Mg Mg0 3 0.0000 0.0000 0.4784 1.0 Mg Mg1 3 0.0000 0.0000 0.9779 1.0 Ta Ta2 3 0.0000 0.0000 0.6853 1.0 In In3 3 0.0000 0.0000 0.1920 1.0 O O4 9 0.0090 0.7148 0.5870 1.0 O O5 9 0.0271 0.3408 0.7480 1.0 ]
6.304
0.046
0.2473
0.46
Mattergen
CaEuGaSn
data_[Ca4Eu4Ga4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5718] _cell_length_b [7.5718] _cell_length_c [7.5718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaEuGaSn] _chemical_formula_sum '[Ca4 Eu4 Ga4 Sn4]' _cell_volume [434.1056] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1.0 Eu Eu1 4 0.2500 0.2500 0.7500 1.0 Ga Ga2 4 0.0000 0.0000 0.0000 1.0 Sn Sn3 4 0.0000 0.0000 0.5000 1.0 ]
5.822
0.087
0.2284
0.87
Mattergen
TbFe2SiC
data_[Tb4Fe8Si4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7792] _cell_length_b [10.4481] _cell_length_c [6.7368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbFe2SiC] _chemical_formula_sum '[Tb4 Fe8 Si4 C4]' _cell_volume [266.0070] _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 0.4484 0.7500 1.0 Fe Fe1 8 0.0000 0.1654 0.5633 1.0 Si Si2 4 0.0000 0.2708 0.2500 1.0 C C3 4 0.0000 0.0000 0.0000 1.0 ]
7.758
0.0
0.3043
0.0
Mattergen
Pr2InNi2Pd5
data_[Pr4In2Ni4Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.4384] _cell_length_b [9.4384] _cell_length_c [4.0628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pr2InNi2Pd5] _chemical_formula_sum '[Pr4 In2 Ni4 Pd10]' _cell_volume [361.9258] _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 0.1717 0.6717 0.0000 1.0 In In1 2 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.1240 0.3760 0.0000 1.0 Pd Pd3 8 0.0701 0.2087 0.5000 1.0 Pd Pd4 2 0.0000 0.5000 0.5000 1.0 ]
9.599
0.0
0.3765
0.0
Mattergen
Li4Dy3BiSe8
data_[Li12Dy9Bi3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1878] _cell_length_b [8.1878] _cell_length_c [19.5647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4Dy3BiSe8] _chemical_formula_sum '[Li12 Dy9 Bi3 Se24]' _cell_volume [1135.8942] _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 [ Li Li0 9 0.0000 0.5000 0.5000 1.0 Li Li1 3 -0.0000 -0.0000 0.5000 1.0 Dy Dy2 9 0.0000 0.5000 0.0000 1.0 Bi Bi3 3 0.0000 0.0000 0.0000 1.0 Se Se4 18 0.0055 0.5028 0.2478 1.0 Se Se5 6 0.0000 0.0000 0.2496 1.0 ]
5.947
0.005
0.2333
0.05
Mattergen
Ba2H6PdRu
data_[Ba2H6Pd1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.4913] _cell_length_b [5.4913] _cell_length_c [5.5444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba2H6PdRu] _chemical_formula_sum '[Ba2 H6 Pd1 Ru1]' _cell_volume [144.7891] _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 2 0.3333 0.6667 0.7575 1.0 H H1 6 0.1473 0.2946 0.1864 1.0 Ru Ru2 1 0.0000 0.0000 0.0000 1.0 Pd Pd3 1 0.0000 0.0000 0.5000 1.0 ]
5.599
0.062
0.2196
0.62
Mattergen
La2Ni3Sb4Pd
data_[La2Ni3Sb4Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5666] _cell_length_b [4.5666] _cell_length_c [10.1147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2Ni3Sb4Pd] _chemical_formula_sum '[La2 Ni3 Sb4 Pd1]' _cell_volume [210.9326] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7452 1.0 Ni Ni1 2 0.0000 0.5000 0.1165 1.0 Ni Ni2 1 0.0000 0.0000 0.5000 1.0 Sb Sb3 2 0.0000 0.5000 0.3662 1.0 Sb Sb4 1 0.0000 0.0000 0.0000 1.0 Sb Sb5 1 0.5000 0.5000 0.0000 1.0 Pd Pd6 1 0.5000 0.5000 0.5000 1.0 ]
8.245
0.056
0.3234
0.56
Mattergen
NaLiZn2F8
data_[Na2Li2Zn4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1360] _cell_length_b [6.5283] _cell_length_c [6.4677] _cell_angle_alpha [90.0000] _cell_angle_beta [95.3046] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaLiZn2F8] _chemical_formula_sum '[Na2 Li2 Zn4 F16]' _cell_volume [300.0168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1.0 Li Li1 2 0.0000 0.0000 0.0000 1.0 Zn Zn2 4 0.0030 0.5000 0.7561 1.0 F F3 8 0.0045 0.2115 0.2297 1.0 F F4 4 0.1766 0.5000 0.4861 1.0 F F5 4 0.1911 0.5000 0.9888 1.0 ]
3.462
0.046
0.1358
0.46
Mattergen
ZnIn2Bi
data_[Zn1In2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5216] _cell_length_b [3.5216] _cell_length_c [8.5083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnIn2Bi] _chemical_formula_sum '[Zn1 In2 Bi1]' _cell_volume [105.5159] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.0000 1.0 In In1 2 0.0000 0.0000 0.2115 1.0 Bi Bi2 1 0.5000 0.5000 0.5000 1.0 ]
7.932
0.088
0.3111
0.88
Mattergen
ErAl(GaS3)2
data_[Er4Al4Ga8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.5627] _cell_length_b [11.6735] _cell_length_c [6.7823] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ErAl(GaS3)2] _chemical_formula_sum '[Er4 Al4 Ga8 S24]' _cell_volume [933.6828] _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 0.1194 0.2500 1.0 Al Al1 4 0.0000 0.1968 0.7500 1.0 Ga Ga2 8 0.1751 0.4303 0.2065 1.0 S S3 8 0.1166 0.0700 0.6583 1.0 S S4 8 0.1221 0.2477 0.0689 1.0 S S5 8 0.1322 0.4144 0.5028 1.0 ]
3.742
0.1
0.1468
1.0
Mattergen
Na2Tm(HfS3)2
data_[Na4Tm2Hf4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4379] _cell_length_b [11.2287] _cell_length_c [7.1622] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Tm(HfS3)2] _chemical_formula_sum '[Na4 Tm2 Hf4 S12]' _cell_volume [494.6969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1636 0.0000 1.0 Tm Tm1 2 0.0000 0.0000 0.5000 1.0 Hf Hf2 4 0.0000 0.3336 0.5000 1.0 S S3 8 0.2438 0.1740 0.7170 1.0 S S4 4 0.2231 0.5000 0.7174 1.0 ]
5.131
0.009
0.2013
0.09
Mattergen
CaPrGe2Pt5
data_[Ca1Pr1Ge2Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2887] _cell_length_b [4.2887] _cell_length_c [9.2979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaPrGe2Pt5] _chemical_formula_sum '[Ca1 Pr1 Ge2 Pt5]' _cell_volume [171.0165] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 Pr Pr1 1 0.0000 0.0000 0.5000 1.0 Ge Ge2 2 0.5000 0.5000 0.1342 1.0 Pt Pt3 4 0.0000 0.5000 0.2696 1.0 Pt Pt4 1 0.5000 0.5000 0.5000 1.0 ]
12.639
0.063
0.4958
0.63
Mattergen
La2B2Ru2C
data_[La4B4Ru4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0909] _cell_length_b [3.8148] _cell_length_c [6.9337] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2B2Ru2C] _chemical_formula_sum '[La4 B4 Ru4 C2]' _cell_volume [237.7897] _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 0.0639 0.5000 0.3218 1.0 B B1 4 0.2037 0.0000 0.7789 1.0 Ru Ru2 4 0.1993 0.0000 0.0899 1.0 C C3 2 0.0000 0.0000 0.0000 1.0 ]
7.173
0.057
0.2814
0.57
Mattergen
ReNi2Ir
data_[Re1Ni2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6924] _cell_length_b [3.7259] _cell_length_c [5.1703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ReNi2Ir] _chemical_formula_sum '[Re1 Ni2 Ir1]' _cell_volume [51.8656] _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 [ Re Re0 1 0.5000 0.0000 0.4947 1.0 Ni Ni1 1 0.0000 0.5000 0.2411 1.0 Ni Ni2 1 0.5000 0.0000 0.0153 1.0 Ir Ir3 1 0.0000 0.5000 0.7489 1.0 ]
15.874
0.067
0.6227
0.67
Mattergen
CsEuBr3
data_[Cs1Eu1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.0017] _cell_length_b [6.0017] _cell_length_c [6.0017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsEuBr3] _chemical_formula_sum '[Cs1 Eu1 Br3]' _cell_volume [216.1872] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Eu Eu1 1 0.5000 0.5000 0.5000 1.0 Br Br2 3 0.0000 0.5000 0.5000 1.0 ]
4.029
0.015
0.158
0.15
Mattergen
KSi(AgS2)2
data_[K2Si2Ag4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.7052] _cell_length_b [6.7052] _cell_length_c [8.1081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [KSi(AgS2)2] _chemical_formula_sum '[K2 Si2 Ag4 S8]' _cell_volume [364.5349] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1.0 Si Si1 2 0.0000 0.0000 0.5000 1.0 Ag Ag2 4 0.0000 0.5000 0.2500 1.0 S S3 8 0.1874 0.8126 0.6465 1.0 ]
3.746
0.003
0.1469
0.03
Mattergen
Y3(Ho2In)2
data_[Y6Ho8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5961] _cell_length_b [5.2978] _cell_length_c [8.4115] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3636] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y3(Ho2In)2] _chemical_formula_sum '[Y6 Ho8 In4]' _cell_volume [541.2509] _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 0.0765 0.5000 0.3456 1.0 Y Y1 2 0.0000 0.0000 0.0000 1.0 Ho Ho2 4 0.1220 0.0000 0.6573 1.0 Ho Ho3 4 0.1701 0.5000 0.9647 1.0 In In4 4 0.2127 0.0000 0.3169 1.0 ]
7.094
0.048
0.2783
0.48
Mattergen
La2TmIn2
data_[La4Tm2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0942] _cell_length_b [7.0870] _cell_length_c [8.7012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2TmIn2] _chemical_formula_sum '[La4 Tm2 In4]' _cell_volume [314.1405] _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 0.0000 0.5000 0.1882 1.0 Tm Tm1 2 0.0000 0.0000 0.0000 1.0 In In2 4 0.0000 0.2183 0.5000 1.0 ]
7.151
0.037
0.2805
0.37
Mattergen
DyErTeO2
data_[Dy2Er2Te2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7609] _cell_length_b [4.0555] _cell_length_c [7.7011] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [DyErTeO2] _chemical_formula_sum '[Dy2 Er2 Te2 O4]' _cell_volume [202.4110] _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 [ Dy Dy0 2 0.3311 0.7500 0.0778 1.0 Er Er1 2 0.3397 0.7500 0.5889 1.0 Te Te2 2 0.0474 0.2500 0.7576 1.0 O O3 2 0.4807 0.2500 0.1233 1.0 O O4 2 0.4924 0.2500 0.6202 1.0 ]
8.029
0.0
0.3149
0.0
Mattergen
Pr2Pd5Au4
data_[Pr8Pd20Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.6016] _cell_length_b [9.3043] _cell_length_c [17.7661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pr2Pd5Au4] _chemical_formula_sum '[Pr8 Pd20 Au16]' _cell_volume [925.9517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.0000 0.1285 1.0 Pd Pd1 8 0.2500 0.2500 0.0000 1.0 Pd Pd2 8 0.2500 0.2500 0.2500 1.0 Pd Pd3 4 0.0000 0.0000 0.5000 1.0 Au Au4 16 0.0000 0.1610 0.3717 1.0 ]
11.49
0.083
0.4507
0.83
Mattergen
CsErCuI5
data_[Cs4Er4Cu4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2806] _cell_length_b [13.3770] _cell_length_c [11.3532] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5082] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsErCuI5] _chemical_formula_sum '[Cs4 Er4 Cu4 I20]' _cell_volume [1431.7501] _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 0.3548 0.7500 1.0 Er Er1 4 0.0000 0.0000 0.0000 1.0 Cu Cu2 4 0.0000 0.3076 0.2500 1.0 I I3 8 0.1050 0.2050 0.1103 1.0 I I4 8 0.2013 0.4196 0.4278 1.0 I I5 4 0.0000 0.0734 0.7500 1.0 ]
4.631
0.055
0.1817
0.55
Mattergen
Cs3VCl6
data_[Cs6V2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9888] _cell_length_b [7.9888] _cell_length_c [11.9821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs3VCl6] _chemical_formula_sum '[Cs6 V2 Cl12]' _cell_volume [764.7042] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1.0 Cs Cs1 2 0.0000 0.0000 0.5000 1.0 V V2 2 0.0000 0.0000 0.0000 1.0 Cl Cl3 8 0.0000 0.2951 0.0000 1.0 Cl Cl4 4 0.0000 0.0000 0.2117 1.0 ]
2.877
0.078
0.1129
0.78
Mattergen
SrNiP2Ir
data_[Sr2Ni2P4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9435] _cell_length_b [3.9435] _cell_length_c [11.5489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrNiP2Ir] _chemical_formula_sum '[Sr2 Ni2 P4 Ir2]' _cell_volume [179.6029] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 Ni Ni1 2 0.0000 0.5000 0.2500 1.0 P P2 4 0.0000 0.0000 0.3556 1.0 Ir Ir3 2 0.0000 0.5000 0.7500 1.0 ]
7.405
0.082
0.2905
0.82
Mattergen
Ce2NbAs3Rh4
data_[Ce2Nb1As3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1636] _cell_length_b [4.1636] _cell_length_c [10.6991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2NbAs3Rh4] _chemical_formula_sum '[Ce2 Nb1 As3 Rh4]' _cell_volume [185.4758] _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 2 0.0000 0.5000 0.7630 1.0 Nb Nb1 1 0.5000 0.5000 0.5000 1.0 As As2 2 0.0000 0.5000 0.1348 1.0 As As3 1 0.0000 0.0000 0.5000 1.0 Rh Rh4 2 0.0000 0.5000 0.3629 1.0 Rh Rh5 1 0.0000 0.0000 0.0000 1.0 Rh Rh6 1 0.5000 0.5000 0.0000 1.0 ]
9.038
0.065
0.3545
0.65
Mattergen
Ba(TlHg)2
data_[Ba2Tl4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0265] _cell_length_b [5.0265] _cell_length_c [13.2519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(TlHg)2] _chemical_formula_sum '[Ba2 Tl4 Hg4]' _cell_volume [334.8174] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1.0 Tl Tl1 4 0.0000 0.5000 0.2500 1.0 Hg Hg2 4 0.0000 0.0000 0.3905 1.0 ]
9.396
0.014
0.3686
0.14
Mattergen
Na3Tm3CrO8
data_[Na9Tm9Cr3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.5459] _cell_length_b [6.5459] _cell_length_c [16.6088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Tm3CrO8] _chemical_formula_sum '[Na9 Tm9 Cr3 O24]' _cell_volume [616.3211] _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 9 0.0000 0.5000 0.5000 1.0 Tm Tm1 9 0.0000 0.5000 0.0000 1.0 Cr Cr2 3 0.0000 0.0000 0.0000 1.0 O O3 18 0.0341 0.5170 0.7311 1.0 O O4 6 0.0000 0.0000 0.2640 1.0 ]
6.109
0.084
0.2396
0.84
Mattergen
NdAlZnCu2
data_[Nd2Al2Zn2Cu4] 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 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0483] _cell_length_b [4.0483] _cell_length_c [11.0299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdAlZnCu2] _chemical_formula_sum '[Nd2 Al2 Zn2 Cu4]' _cell_volume [180.7679] _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 1.0 Al Al1 2 0.0000 0.5000 0.7500 1.0 Zn Zn2 2 0.0000 0.5000 0.2500 1.0 Cu Cu3 4 0.0000 0.0000 0.3876 1.0 ]
6.682
0.048
0.2621
0.48
Mattergen
SmErZnAu
data_[Sm4Er4Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2362] _cell_length_b [7.2362] _cell_length_c [7.2362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmErZnAu] _chemical_formula_sum '[Sm4 Er4 Zn4 Au4]' _cell_volume [378.9100] _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 0.2500 0.2500 0.2500 1.0 Er Er1 4 0.2500 0.2500 0.7500 1.0 Zn Zn2 4 0.0000 0.0000 0.0000 1.0 Au Au3 4 0.0000 0.0000 0.5000 1.0 ]
10.167
0.055
0.3988
0.55
Mattergen
MnNbFeGe
data_[Mn4Nb4Fe4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9359] _cell_length_b [5.9359] _cell_length_c [5.9359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnNbFeGe] _chemical_formula_sum '[Mn4 Nb4 Fe4 Ge4]' _cell_volume [209.1483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1.0 Nb Nb1 4 0.2500 0.2500 0.7500 1.0 Fe Fe2 4 0.0000 0.0000 0.0000 1.0 Ge Ge3 4 0.2500 0.2500 0.2500 1.0 ]
8.776
0.079
0.3442
0.79
Mattergen
Ca2PrTaO6
data_[Ca4Pr2Ta2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0054] _cell_length_b [5.9521] _cell_length_c [5.8162] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3515] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2PrTaO6] _chemical_formula_sum '[Ca4 Pr2 Ta2 O12]' _cell_volume [289.3256] _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 0.2478 0.0000 0.7112 1.0 Pr Pr1 2 0.0000 0.0000 0.0000 1.0 Ta Ta2 2 0.0000 0.5000 0.5000 1.0 O O3 8 0.0772 0.2648 0.3516 1.0 O O4 4 0.2202 0.5000 0.8580 1.0 ]
5.716
0.073
0.2242
0.73
Mattergen
Rb3Hg5Bi2
data_[Rb12Hg20Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [12.4871] _cell_length_b [16.5021] _cell_length_c [7.7671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Rb3Hg5Bi2] _chemical_formula_sum '[Rb12 Hg20 Bi8]' _cell_volume [1600.5179] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2154 0.3729 0.0000 1.0 Rb Rb1 4 0.0000 0.0000 0.2500 1.0 Hg Hg2 8 0.0000 0.2246 0.2500 1.0 Hg Hg3 8 0.0920 0.3585 0.5000 1.0 Hg Hg4 4 0.0000 0.5000 0.2500 1.0 Bi Bi5 8 0.1618 0.1513 0.0000 1.0 ]
6.961
0.077
0.273
0.77
Mattergen
Rb2Tm2SbSe6
data_[Rb4Tm4Sb2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1017] _cell_length_b [12.3172] _cell_length_c [8.5990] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0586] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Tm2SbSe6] _chemical_formula_sum '[Rb4 Tm4 Sb2 Se12]' _cell_volume [722.8339] _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 0.0000 0.1670 0.0000 1.0 Tm Tm1 4 0.0000 0.3325 0.5000 1.0 Sb Sb2 2 0.0000 0.0000 0.5000 1.0 Se Se3 8 0.2289 0.1644 0.6899 1.0 Se Se4 4 0.2343 0.5000 0.6886 1.0 ]
5.074
0.023
0.199
0.23
Mattergen
Ba2GeCl6
data_[Ba4Ge2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.8781] _cell_length_b [6.8781] _cell_length_c [13.6309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ba2GeCl6] _chemical_formula_sum '[Ba4 Ge2 Cl12]' _cell_volume [644.8543] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3334 1.0 Ge Ge1 2 0.0000 0.0000 0.0000 1.0 Cl Cl2 8 0.1846 0.8154 0.1488 1.0 Cl Cl3 4 0.2186 0.7814 0.5000 1.0 ]
2.884
0.082
0.1131
0.82
Mattergen
Er2Hf(TlTe2)3
data_[Er4Hf2Tl6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4784] _cell_length_b [12.9439] _cell_length_c [8.6274] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Hf(TlTe2)3] _chemical_formula_sum '[Er4 Hf2 Tl6 Te12]' _cell_volume [799.5725] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3340 0.0000 1.0 Hf Hf1 2 0.0000 0.0000 0.0000 1.0 Tl Tl2 4 0.0000 0.1719 0.5000 1.0 Tl Tl3 2 0.0000 0.5000 0.5000 1.0 Te Te4 8 0.2288 0.1599 0.2075 1.0 Te Te5 4 0.2486 0.0000 0.7885 1.0 ]
7.858
0.047
0.3082
0.47
Mattergen
Sr(InAg2)4
data_[Sr2In8Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.9117] _cell_length_b [9.9117] _cell_length_c [5.7112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(InAg2)4] _chemical_formula_sum '[Sr2 In8 Ag16]' _cell_volume [561.0798] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 In In1 8 0.2500 0.2500 0.2500 1.0 Ag Ag2 8 0.0000 0.2165 0.5000 1.0 Ag Ag3 8 0.0000 0.3537 0.0000 1.0 ]
8.345
0.069
0.3273
0.69
Mattergen
SnPbF4
data_[Sn2Pb2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3685] _cell_length_b [4.3685] _cell_length_c [11.0854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SnPbF4] _chemical_formula_sum '[Sn2 Pb2 F8]' _cell_volume [211.5482] _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 0.5000 0.1428 1.0 Pb Pb1 2 0.0000 0.5000 0.6189 1.0 F F2 4 0.0000 0.0000 0.2014 1.0 F F3 2 0.0000 0.0000 0.5000 1.0 F F4 2 0.0000 0.5000 0.3342 1.0 ]
6.309
0.03
0.2475
0.3
Mattergen
LiNbFeSi
data_[Li4Nb4Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8383] _cell_length_b [5.8383] _cell_length_c [5.8383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNbFeSi] _chemical_formula_sum '[Li4 Nb4 Fe4 Si4]' _cell_volume [199.0037] _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 0.0000 0.0000 0.5000 1.0 Nb Nb1 4 0.2500 0.2500 0.2500 1.0 Fe Fe2 4 0.0000 0.0000 0.0000 1.0 Si Si3 4 0.2500 0.2500 0.7500 1.0 ]
6.134
0.037
0.2406
0.37
Mattergen
Ti7Bi(SbH)2
data_[Ti14Bi2Sb4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0472] _cell_length_b [4.0472] _cell_length_c [23.3900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti7Bi(SbH)2] _chemical_formula_sum '[Ti14 Bi2 Sb4 H4]' _cell_volume [383.1306] _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 8 0.0000 0.5000 0.0964 1.0 Ti Ti1 4 0.0000 0.0000 0.3024 1.0 Ti Ti2 2 0.0000 0.0000 0.5000 1.0 Bi Bi3 2 0.0000 0.0000 0.0000 1.0 Sb Sb4 4 0.0000 0.0000 0.1830 1.0 H H5 4 0.0000 0.0000 0.4136 1.0 ]
6.844
0.035
0.2685
0.35
Mattergen
LiAlAgF6
data_[Li2Al2Ag2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.7556] _cell_length_b [4.7556] _cell_length_c [9.4836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [LiAlAgF6] _chemical_formula_sum '[Li2 Al2 Ag2 F12]' _cell_volume [214.4784] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.6706 1.0 Al Al1 2 0.0000 0.0000 0.3307 1.0 Ag Ag2 2 0.0000 0.0000 0.9951 1.0 F F3 4 0.1759 0.8241 0.4834 1.0 F F4 4 0.1949 0.8051 0.1964 1.0 F F5 4 0.2294 0.7706 0.8220 1.0 ]
3.961
0.064
0.1554
0.64
Mattergen
CsRb2TlAu2
data_[Cs2Rb4Tl2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.9216] _cell_length_b [10.2575] _cell_length_c [9.9381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CsRb2TlAu2] _chemical_formula_sum '[Cs2 Rb4 Tl2 Au4]' _cell_volume [501.6991] _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 0.4457 0.9719 1.0 Rb Rb1 2 0.0000 0.1883 0.3743 1.0 Rb Rb2 2 0.5000 0.0900 0.0409 1.0 Tl Tl3 2 0.5000 0.2795 0.6771 1.0 Au Au4 2 0.0000 0.1366 0.7456 1.0 Au Au5 2 0.5000 0.4100 0.2358 1.0 ]
5.972
0.042
0.2343
0.42
Mattergen
TlPb2Au
data_[Tl2Pb4Au2] 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 [Immm] _cell_length_a [3.5052] _cell_length_b [5.7776] _cell_length_c [11.2877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TlPb2Au] _chemical_formula_sum '[Tl2 Pb4 Au2]' _cell_volume [228.5959] _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 0.5000 0.0000 1.0 Pb Pb1 4 0.0000 0.0000 0.2161 1.0 Au Au2 2 0.0000 0.5000 0.5000 1.0 ]
11.851
0.072
0.4649
0.72
Mattergen
BaLiCa2
data_[Ba1Li1Ca2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.9228] _cell_length_b [6.1849] _cell_length_c [7.2244] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9770] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaLiCa2] _chemical_formula_sum '[Ba1 Li1 Ca2]' _cell_volume [172.0724] _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 0.5000 0.5000 1.0 Li Li1 1 0.5000 0.5000 0.0000 1.0 Ca Ca2 2 0.3162 0.0000 0.2326 1.0 ]
2.166
0.094
0.085
0.94
Mattergen
Na2PbCl4
data_[Na8Pb4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0170] _cell_length_b [13.3961] _cell_length_c [13.5775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Na2PbCl4] _chemical_formula_sum '[Na8 Pb4 Cl16]' _cell_volume [730.6365] _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 0.0000 0.1256 0.0623 1.0 Pb Pb1 4 0.0000 0.3794 0.2500 1.0 Cl Cl2 8 0.0000 0.2241 0.6202 1.0 Cl Cl3 4 0.0000 0.0360 0.2500 1.0 Cl Cl4 4 0.0000 0.5000 0.0000 1.0 ]
3.591
0.018
0.1409
0.18
Mattergen
Eu2MgPb
data_[Eu2Mg1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4873] _cell_length_b [5.4873] _cell_length_c [4.2887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Eu2MgPb] _chemical_formula_sum '[Eu2 Mg1 Pb1]' _cell_volume [129.1362] _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 [ Eu Eu0 2 0.0000 0.5000 0.0000 1.0 Mg Mg1 1 0.0000 0.0000 0.5000 1.0 Pb Pb2 1 0.5000 0.5000 0.5000 1.0 ]
6.885
0.025
0.2701
0.25
Mattergen
Rb2HgHCl6
data_[Rb4Hg2H2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9246] _cell_length_b [7.9246] _cell_length_c [9.3156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2HgHCl6] _chemical_formula_sum '[Rb4 Hg2 H2 Cl12]' _cell_volume [585.0099] _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 0.0000 0.5000 0.2500 1.0 Hg Hg1 2 0.0000 0.0000 0.0000 1.0 H H2 2 0.0000 0.0000 0.5000 1.0 Cl Cl3 8 0.2217 0.2217 0.0000 1.0 Cl Cl4 4 0.0000 0.0000 0.3318 1.0 ]
3.322
0.078
0.1303
0.78
Mattergen
CaCuO2
data_[Ca4Cu4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3626] _cell_length_b [15.7773] _cell_length_c [3.8892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaCuO2] _chemical_formula_sum '[Ca4 Cu4 O8]' _cell_volume [206.3373] _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 0.3288 0.2500 1.0 Cu Cu1 4 0.0000 0.0625 0.2500 1.0 O O2 4 0.0000 0.0597 0.7500 1.0 O O3 4 0.0000 0.1834 0.2500 1.0 ]
4.366
0.023
0.1713
0.23
Mattergen
Cs3Tb(ErTe3)2
data_[Cs6Tb2Er4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8721] _cell_length_b [13.6349] _cell_length_c [9.3010] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3853] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Tb(ErTe3)2] _chemical_formula_sum '[Cs6 Tb2 Er4 Te12]' _cell_volume [957.7758] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1659 0.5000 1.0 Cs Cs1 2 0.0000 0.5000 0.5000 1.0 Tb Tb2 2 0.0000 0.0000 0.0000 1.0 Er Er3 4 0.0000 0.3333 0.0000 1.0 Te Te4 8 0.2310 0.1681 0.1889 1.0 Te Te5 4 0.2267 0.5000 0.1886 1.0 ]
5.748
0.0
0.2255
0.0
Mattergen
Na3Zr(BiTe3)2
data_[Na6Zr2Bi4Te12] 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 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7644] _cell_length_b [13.4996] _cell_length_c [7.8861] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3490] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Zr(BiTe3)2] _chemical_formula_sum '[Na6 Zr2 Bi4 Te12]' _cell_volume [779.9077] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1778 0.5000 1.0 Na Na1 2 0.0000 0.5000 0.5000 1.0 Zr Zr2 2 0.0000 0.0000 0.0000 1.0 Bi Bi3 4 0.0000 0.3355 0.0000 1.0 Te Te4 8 0.2328 0.1577 0.2268 1.0 Te Te5 4 0.2359 0.0000 0.7693 1.0 ]
5.722
0.051
0.2244
0.51
Mattergen
TaMn3Tl3Se8
data_[Ta3Mn9Tl9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5953] _cell_length_b [7.5953] _cell_length_c [23.2501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaMn3Tl3Se8] _chemical_formula_sum '[Ta3 Mn9 Tl9 Se24]' _cell_volume [1161.5760] _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 [ Ta Ta0 3 -0.0000 -0.0000 0.0000 1.0 Mn Mn1 9 0.0000 0.5000 0.0000 1.0 Tl Tl2 9 0.0000 0.5000 0.5000 1.0 Se Se3 18 0.0027 0.5014 0.7300 1.0 Se Se4 6 0.0000 0.0000 0.2739 1.0 ]
6.822
0.027
0.2676
0.27
Mattergen
Mg(ZnCd4)2
data_[Mg2Zn4Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9601] _cell_length_b [11.3538] _cell_length_c [4.8490] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg(ZnCd4)2] _chemical_formula_sum '[Mg2 Zn4 Cd16]' _cell_volume [488.1080] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5000 1.0 Zn Zn1 4 0.0000 0.3809 0.0000 1.0 Cd Cd2 8 0.1748 0.1359 0.0363 1.0 Cd Cd3 4 0.0000 0.2590 0.5000 1.0 Cd Cd4 4 0.1698 0.5000 0.4572 1.0 ]
7.174
0.084
0.2814
0.84
Mattergen
NaSr3Ta2O9
data_[Na1Sr3Ta2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8085] _cell_length_b [5.8085] _cell_length_c [7.2361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NaSr3Ta2O9] _chemical_formula_sum '[Na1 Sr3 Ta2 O9]' _cell_volume [211.4282] _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 0.5000 1.0 Sr Sr1 2 0.3333 0.6667 0.3462 1.0 Sr Sr2 1 0.0000 0.0000 0.0000 1.0 Ta Ta3 2 0.3333 0.6667 0.8298 1.0 O O4 6 0.1743 0.3486 0.6843 1.0 O O5 3 0.0000 0.5000 0.0000 1.0 ]
6.218
0.076
0.2439
0.76
Mattergen
La2SnHg2
data_[La4Sn2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9541] _cell_length_b [7.9541] _cell_length_c [4.6899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2SnHg2] _chemical_formula_sum '[La4 Sn2 Hg4]' _cell_volume [296.7167] _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 0.1733 0.3267 0.5000 1.0 Sn Sn1 2 0.0000 0.0000 0.0000 1.0 Hg Hg2 4 0.1291 0.6291 0.0000 1.0 ]
8.928
0.075
0.3502
0.75
Mattergen
Li2HoAgBr6
data_[Li6Ho3Ag3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.0269] _cell_length_b [7.0269] _cell_length_c [19.3378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Li2HoAgBr6] _chemical_formula_sum '[Li6 Ho3 Ag3 Br18]' _cell_volume [826.9251] _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 [ Li Li0 3 0.0000 0.0000 0.4837 1.0 Li Li1 3 0.0000 0.0000 0.9942 1.0 Ho Ho2 3 0.0000 0.0000 0.6756 1.0 Ag Ag3 3 0.0000 0.0000 0.1928 1.0 Br Br4 9 0.0024 0.3199 0.0815 1.0 Br Br5 9 0.0116 0.6408 0.2492 1.0 ]
4.615
0.038
0.181
0.38
Mattergen
K(CeTe2)2
data_[K3Ce6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5636] _cell_length_b [4.5636] _cell_length_c [46.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K(CeTe2)2] _chemical_formula_sum '[K3 Ce6 Te12]' _cell_volume [838.9927] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1.0 Ce Ce1 6 0.0000 0.0000 0.4075 1.0 Te Te2 6 0.0000 0.0000 0.1137 1.0 Te Te3 6 0.0000 0.0000 0.2938 1.0 ]
4.927
0.055
0.1933
0.55
Mattergen
La6P2PtI3
data_[La12P4Pt2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5488] _cell_length_b [13.0207] _cell_length_c [8.0993] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2738] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6P2PtI3] _chemical_formula_sum '[La12 P4 Pt2 I6]' _cell_volume [755.9397] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2335 0.1673 0.1994 1.0 La La1 4 0.2286 0.5000 0.2030 1.0 P P2 4 0.0000 0.3335 0.0000 1.0 Pt Pt3 2 0.0000 0.0000 0.0000 1.0 I I4 4 0.0000 0.1695 0.5000 1.0 I I5 2 0.0000 0.5000 0.5000 1.0 ]
6.463
0.053
0.2535
0.53
Mattergen
Er8Mg2Os
data_[Er16Mg4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.3429] _cell_length_b [5.3807] _cell_length_c [6.9917] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2454] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er8Mg2Os] _chemical_formula_sum '[Er16 Mg4 Os2]' _cell_volume [608.1034] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0149 0.0000 0.7828 1.0 Er Er1 4 0.1010 0.5000 0.4076 1.0 Er Er2 4 0.1463 0.5000 0.9322 1.0 Er Er3 4 0.1927 0.0000 0.2583 1.0 Mg Mg4 4 0.1829 0.0000 0.6937 1.0 Os Os5 2 0.0000 0.5000 0.0000 1.0 ]
8.612
0.087
0.3378
0.87
Mattergen
Sm4GaCoI2
data_[Sm4Ga1Co1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5275] _cell_length_b [4.0314] _cell_length_c [8.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7792] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sm4GaCoI2] _chemical_formula_sum '[Sm4 Ga1 Co1 I2]' _cell_volume [240.7681] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.2174 0.5000 0.1851 1.0 Sm Sm1 2 0.2314 0.0000 0.8103 1.0 Ga Ga2 1 0.5000 0.5000 0.0000 1.0 Co Co3 1 0.0000 0.0000 0.0000 1.0 I I4 1 0.0000 0.5000 0.5000 1.0 I I5 1 0.5000 0.0000 0.5000 1.0 ]
6.786
0.096
0.2662
0.96
Mattergen
SrPrCu2O5
data_[Sr1Pr1Cu2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9029] _cell_length_b [3.9029] _cell_length_c [7.6120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrPrCu2O5] _chemical_formula_sum '[Sr1 Pr1 Cu2 O5]' _cell_volume [115.9483] _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 0.5000 1.0 Pr Pr1 1 0.0000 0.0000 0.0000 1.0 Cu Cu2 2 0.5000 0.5000 0.2416 1.0 O O3 4 0.0000 0.5000 0.2037 1.0 O O4 1 0.5000 0.5000 0.5000 1.0 ]
6.239
0.063
0.2447
0.63
Mattergen
HoI3
data_[Ho2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9802] _cell_length_b [12.6877] _cell_length_c [7.8329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [HoI3] _chemical_formula_sum '[Ho2 I6]' _cell_volume [395.5616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.9582 1.0 I I1 4 0.0000 0.3422 0.6060 1.0 I I2 2 0.0000 0.5000 0.1632 1.0 ]
4.581
0.059
0.1797
0.59
Mattergen
Sr2DySn3Au4
data_[Sr2Dy1Sn3Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7129] _cell_length_b [4.7129] _cell_length_c [11.9346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2DySn3Au4] _chemical_formula_sum '[Sr2 Dy1 Sn3 Au4]' _cell_volume [265.0847] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7751 1.0 Dy Dy1 1 0.5000 0.5000 0.5000 1.0 Sn Sn2 2 0.0000 0.5000 0.1269 1.0 Sn Sn3 1 0.0000 0.0000 0.5000 1.0 Au Au4 2 0.0000 0.5000 0.3543 1.0 Au Au5 1 0.0000 0.0000 0.0000 1.0 Au Au6 1 0.5000 0.5000 0.0000 1.0 ]
9.282
0.094
0.3641
0.94
Mattergen
Mn2TlAuBr8
data_[Mn2Tl1Au1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.9225] _cell_length_b [6.9225] _cell_length_c [9.5376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Mn2TlAuBr8] _chemical_formula_sum '[Mn2 Tl1 Au1 Br8]' _cell_volume [395.8183] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.3333 0.6667 0.2562 1.0 Tl Tl1 1 0.0000 0.0000 0.0000 1.0 Au Au2 1 0.0000 0.0000 0.5000 1.0 Br Br3 6 0.0052 0.6892 0.3248 1.0 Br Br4 2 0.3333 0.6667 0.0061 1.0 ]
4.826
0.072
0.1893
0.72
Mattergen
SmZrAlIr2
data_[Sm2Zr2Al2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1658] _cell_length_b [4.1658] _cell_length_c [11.8194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SmZrAlIr2] _chemical_formula_sum '[Sm2 Zr2 Al2 Ir4]' _cell_volume [205.1151] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1.0 Zr Zr1 2 0.0000 0.5000 0.2500 1.0 Al Al2 2 0.0000 0.5000 0.7500 1.0 Ir Ir3 4 0.0000 0.0000 0.3891 1.0 ]
10.573
0.043
0.4147
0.43
Mattergen
SrGa4Ru
data_[Sr2Ga8Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.8809] _cell_length_b [4.1588] _cell_length_c [7.3743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SrGa4Ru] _chemical_formula_sum '[Sr2 Ga8 Ru2]' _cell_volume [241.6926] _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 0.2500 0.0000 0.3791 1.0 Ga Ga1 4 0.0711 0.5000 0.7024 1.0 Ga Ga2 2 0.0000 0.0000 0.0000 1.0 Ga Ga3 2 0.2500 0.5000 0.0500 1.0 Ru Ru4 2 0.2500 0.0000 0.8128 1.0 ]
6.425
0.062
0.252
0.62
Mattergen
Cs2InSnCl6
data_[Cs8In4Sn4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.1003] _cell_length_b [11.1003] _cell_length_c [11.1003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2InSnCl6] _chemical_formula_sum '[Cs8 In4 Sn4 Cl24]' _cell_volume [1367.7431] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1.0 In In1 4 0.0000 0.0000 0.5000 1.0 Sn Sn2 4 0.0000 0.0000 0.0000 1.0 Cl Cl3 24 0.0000 0.0000 0.2511 1.0 ]
3.458
0.04
0.1356
0.4
Mattergen
Te2Mo(WSe2)2
data_[Te2Mo1W2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3969] _cell_length_b [3.3969] _cell_length_c [31.4420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Te2Mo(WSe2)2] _chemical_formula_sum '[Te2 Mo1 W2 Se4]' _cell_volume [314.2030] _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 [ Te Te0 1 0.3333 0.6667 0.8248 1.0 Te Te1 1 0.3333 0.6667 0.9439 1.0 Mo Mo2 1 0.0000 0.0000 0.8844 1.0 W W3 1 0.0000 0.0000 0.4217 1.0 W W4 1 0.3333 0.6667 0.6530 1.0 Se Se5 1 0.0000 0.0000 0.6003 1.0 Se Se6 1 0.0000 0.0000 0.7057 1.0 Se Se7 1 0.3333 0.6667 0.3690 1.0 Se Se8 1 0.3333 0.6667 0.4744 1.0 ]
5.468
0.027
0.2145
0.27
Mattergen
AlGaNiPd
data_[Al1Ga1Ni1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9697] _cell_length_b [2.9697] _cell_length_c [6.0960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlGaNiPd] _chemical_formula_sum '[Al1 Ga1 Ni1 Pd1]' _cell_volume [53.7624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.3760 1.0 Ga Ga1 1 0.0000 0.0000 0.8337 1.0 Ni Ni2 1 0.5000 0.5000 0.6049 1.0 Pd Pd3 1 0.5000 0.5000 0.1134 1.0 ]
8.087
0.051
0.3172
0.51
Mattergen
Cs2NaCaBr6
data_[Cs8Na4Ca4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5604] _cell_length_b [11.5604] _cell_length_c [11.5604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2NaCaBr6] _chemical_formula_sum '[Cs8 Na4 Ca4 Br24]' _cell_volume [1544.9505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1.0 Na Na1 4 0.0000 0.0000 0.5000 1.0 Ca Ca2 4 0.0000 0.0000 0.0000 1.0 Br Br3 24 0.0000 0.0000 0.2482 1.0 ]
3.475
0.091
0.1363
0.91
Mattergen
TbSm2TmSe4
data_[Tb1Sm2Tm1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0904] _cell_length_b [4.0428] _cell_length_c [7.2465] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbSm2TmSe4] _chemical_formula_sum '[Tb1 Sm2 Tm1 Se4]' _cell_volume [196.7213] _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 0.0000 1.0 Sm Sm1 1 0.0000 0.5000 0.5000 1.0 Sm Sm2 1 0.5000 0.0000 0.5000 1.0 Tm Tm3 1 0.0000 0.0000 0.0000 1.0 Se Se4 2 0.2422 0.5000 0.2376 1.0 Se Se5 2 0.2497 0.0000 0.7598 1.0 ]
7.972
0.015
0.3127
0.15
Mattergen
LaTl2Ni3F12
data_[La3Tl6Ni9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5197] _cell_length_b [7.5197] _cell_length_c [15.7499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTl2Ni3F12] _chemical_formula_sum '[La3 Tl6 Ni9 F36]' _cell_volume [771.2647] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1.0 Tl Tl1 6 0.0000 0.0000 0.3928 1.0 Ni Ni2 9 0.0000 0.5000 0.5000 1.0 F F3 18 0.0519 0.5260 0.3744 1.0 F F4 18 0.0898 0.5449 0.8000 1.0 ]
6.147
0.07
0.2411
0.7
Mattergen
Pr4In5Pd2
data_[Pr4In5Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8654] _cell_length_b [3.7603] _cell_length_c [10.1297] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1779] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr4In5Pd2] _chemical_formula_sum '[Pr4 In5 Pd2]' _cell_volume [298.8015] _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 0.1739 0.5000 0.8596 1.0 Pr Pr1 2 0.2358 0.5000 0.4437 1.0 In In2 2 0.1832 0.0000 0.1554 1.0 In In3 2 0.4490 0.0000 0.6858 1.0 In In4 1 0.5000 0.0000 0.0000 1.0 Pd Pd5 2 0.0680 0.0000 0.6378 1.0 ]
7.506
0.079
0.2944
0.79
Mattergen
La2SnGe
data_[La4Sn2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3287] _cell_length_b [4.2770] _cell_length_c [9.1916] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2755] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La2SnGe] _chemical_formula_sum '[La4 Sn2 Ge2]' _cell_volume [237.5720] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.1940 0.2500 0.4236 1.0 La La1 2 0.2826 0.7500 0.0612 1.0 Sn Sn2 2 0.3736 0.7500 0.7104 1.0 Ge Ge3 2 0.1216 0.2500 0.7938 1.0 ]
6.559
0.051
0.2573
0.51
Mattergen
Cs2In3CuF12
data_[Cs6In9Cu3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0217] _cell_length_b [8.0217] _cell_length_c [18.9379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2In3CuF12] _chemical_formula_sum '[Cs6 In9 Cu3 F36]' _cell_volume [1055.3479] _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 [ Cs Cs0 6 0.0000 0.0000 0.3647 1.0 In In1 9 0.0000 0.5000 0.5000 1.0 Cu Cu2 3 0.0000 0.0000 0.0000 1.0 F F3 18 0.0635 0.5317 0.6064 1.0 F F4 18 0.0722 0.5361 0.8573 1.0 ]
4.257
0.035
0.167
0.35
Mattergen
YMg(ScZn2)2
data_[Y3Mg3Sc6Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7697] _cell_length_b [4.7697] _cell_length_c [24.0335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YMg(ScZn2)2] _chemical_formula_sum '[Y3 Mg3 Sc6 Zn12]' _cell_volume [473.5126] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0000 1.0 Mg Mg1 3 -0.0000 -0.0000 0.5000 1.0 Sc Sc2 6 0.0000 0.0000 0.2444 1.0 Zn Zn3 6 0.0000 0.0000 0.1253 1.0 Zn Zn4 6 0.0000 0.0000 0.3793 1.0 ]
4.89
0.067
0.1918
0.67
Mattergen
Rb3TmF6
data_[Rb6Tm2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.6369] _cell_length_b [6.6369] _cell_length_c [9.7162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Rb3TmF6] _chemical_formula_sum '[Rb6 Tm2 F12]' _cell_volume [427.9851] _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 0.0000 0.5000 0.2500 1.0 Rb Rb1 2 0.0000 0.0000 0.5000 1.0 Tm Tm2 2 0.0000 0.0000 0.0000 1.0 F F3 8 0.1346 0.7045 0.0000 1.0 F F4 4 0.0000 0.0000 0.2212 1.0 ]
4.185
0.008
0.1642
0.08
Mattergen
AlV6Fe
data_[Al1V6Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [4.7087] _cell_length_b [4.7087] _cell_length_c [4.7087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [AlV6Fe] _chemical_formula_sum '[Al1 V6 Fe1]' _cell_volume [104.3994] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1.0 V V1 6 0.0000 0.5000 0.2429 1.0 Fe Fe2 1 0.0000 0.0000 0.0000 1.0 ]
6.179
0.0
0.2424
0.0
Mattergen
La8TeIr3I4
data_[La24Te3Ir9I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8031] _cell_length_b [8.8031] _cell_length_c [24.3971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8TeIr3I4] _chemical_formula_sum '[La24 Te3 Ir9 I12]' _cell_volume [1637.3577] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0298 0.5149 0.2700 1.0 La La1 6 0.0000 0.0000 0.2714 1.0 Te Te2 3 0.0000 0.0000 0.0000 1.0 Ir Ir3 9 0.0000 0.5000 0.0000 1.0 I I4 9 0.0000 0.5000 0.5000 1.0 I I5 3 -0.0000 -0.0000 0.5000 1.0 ]
7.068
0.082
0.2772
0.82
Mattergen
BaHoPt2
data_[Ba1Ho1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6154] _cell_length_b [3.6154] _cell_length_c [7.5791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHoPt2] _chemical_formula_sum '[Ba1 Ho1 Pt2]' _cell_volume [99.0692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Ho Ho1 1 0.5000 0.5000 0.0000 1.0 Pt Pt2 2 0.0000 0.0000 0.1984 1.0 ]
11.606
0.056
0.4552
0.56
Mattergen
Cd2GaHg
data_[Cd2Ga1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3109] _cell_length_b [3.3109] _cell_length_c [8.4395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2GaHg] _chemical_formula_sum '[Cd2 Ga1 Hg1]' _cell_volume [92.5140] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.2313 1.0 Ga Ga1 1 0.5000 0.5000 0.0000 1.0 Hg Hg2 1 0.5000 0.5000 0.5000 1.0 ]
8.887
0.052
0.3486
0.52
Mattergen
NaLa2Au3
data_[Na1La2Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8018] _cell_length_b [3.8018] _cell_length_c [10.7778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaLa2Au3] _chemical_formula_sum '[Na1 La2 Au3]' _cell_volume [155.7805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1.0 La La1 2 0.5000 0.5000 0.1777 1.0 Au Au2 2 0.0000 0.0000 0.3333 1.0 Au Au3 1 0.0000 0.0000 0.0000 1.0 ]
9.505
0.069
0.3728
0.69
Mattergen
ErAl2Ga
data_[Er1Al2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2106] _cell_length_b [4.2106] _cell_length_c [4.2950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErAl2Ga] _chemical_formula_sum '[Er1 Al2 Ga1]' _cell_volume [76.1453] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1.0 Al Al1 2 0.0000 0.5000 0.0000 1.0 Ga Ga2 1 0.0000 0.0000 0.5000 1.0 ]
6.345
0.008
0.2489
0.08
Mattergen
CsTlAgBr3
data_[Cs2Tl2Ag2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.3060] _cell_length_b [4.6790] _cell_length_c [10.4203] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsTlAgBr3] _chemical_formula_sum '[Cs2 Tl2 Ag2 Br6]' _cell_volume [501.5463] _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 0.3720 0.7500 0.8066 1.0 Tl Tl1 2 0.1485 0.2500 0.1754 1.0 Ag Ag2 2 0.0814 0.2500 0.5952 1.0 Br Br3 2 0.1062 0.2500 0.8535 1.0 Br Br4 2 0.1789 0.7500 0.4958 1.0 Br Br5 2 0.3642 0.7500 0.1491 1.0 ]
4.535
0.029
0.1779
0.29