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mattergen_den_ehull

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18
CIF
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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
LaTb5Pr4
data_[La1Tb5Pr4] 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 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6849] _cell_length_b [3.6849] _cell_length_c [25.1570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTb5Pr4] _chemical_formula_sum '[La1 Tb5 Pr4]' _cell_volume [341.6016] _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 2 0.5000 0.5000 0.1007 1.0 Tb Tb1 2 0.5000 0.5000 0.3001 1.0 La La2 1 0.0000 0.0000 0.0000 1.0 Tb Tb3 1 0.5000 0.5000 0.5000 1.0 Pr Pr4 2 0.0000 0.0000 0.2003 1.0 Pr Pr5 2 0.0000 0.0000 0.3999 1.0 ]
7.278
0.019
0.2855
0.19
Mattergen
PrAlCu
data_[Pr2Al2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3365] _cell_length_b [4.3365] _cell_length_c [8.4208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PrAlCu] _chemical_formula_sum '[Pr2 Al2 Cu2]' _cell_volume [137.1397] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1.0 Al Al1 2 0.3333 0.6667 0.2500 1.0 Cu Cu2 2 0.3333 0.6667 0.7500 1.0 ]
5.605
0.079
0.2199
0.79
Mattergen
KNaOsF6
data_[K1Na1Os1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.8028] _cell_length_b [5.8028] _cell_length_c [5.4404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KNaOsF6] _chemical_formula_sum '[K1 Na1 Os1 F6]' _cell_volume [158.6484] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1.0 Na Na1 1 0.6667 0.3333 0.5000 1.0 Os Os2 1 0.3333 0.6667 0.5000 1.0 F F3 6 0.0466 0.3890 0.2967 1.0 ]
3.834
0.031
0.1504
0.31
Mattergen
TaMo6
data_[Ta3Mo18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.8894] _cell_length_b [11.8894] _cell_length_c [2.7759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [TaMo6] _chemical_formula_sum '[Ta3 Mo18]' _cell_volume [339.8267] _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 0.5000 1.0 Mo Mo1 18 0.0478 0.2395 0.1648 1.0 ]
11.091
0.023
0.435
0.23
Mattergen
Mg4HgPdAu2
data_[Mg12Hg3Pd3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6632] _cell_length_b [4.6632] _cell_length_c [23.3188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg4HgPdAu2] _chemical_formula_sum '[Mg12 Hg3 Pd3 Au6]' _cell_volume [439.1375] _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 6 0.0000 0.0000 0.1289 1.0 Mg Mg1 6 0.0000 0.0000 0.3805 1.0 Hg Hg2 3 0.0000 0.0000 0.0000 1.0 Pd Pd3 3 -0.0000 -0.0000 0.5000 1.0 Au Au4 6 0.0000 0.0000 0.2473 1.0 ]
9.054
0.049
0.3551
0.49
Mattergen
Tm2Ga3Si2
data_[Tm4Ga6Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1656] _cell_length_b [4.0080] _cell_length_c [6.5973] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0212] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2Ga3Si2] _chemical_formula_sum '[Tm4 Ga6 Si4]' _cell_volume [263.8387] _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 [ Tm Tm0 4 0.1178 0.5000 0.3157 1.0 Ga Ga1 4 0.1976 0.5000 0.8585 1.0 Ga Ga2 2 0.0000 0.0000 0.0000 1.0 Si Si3 4 0.0945 0.0000 0.6320 1.0 ]
7.593
0.019
0.2978
0.19
Mattergen
Gd2TlSn
data_[Gd2Tl1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9088] _cell_length_b [4.9088] _cell_length_c [4.4410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2TlSn] _chemical_formula_sum '[Gd2 Tl1 Sn1]' _cell_volume [107.0101] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.5000 0.0000 1.0 Tl Tl1 1 0.5000 0.5000 0.5000 1.0 Sn Sn2 1 0.0000 0.0000 0.5000 1.0 ]
9.894
0.0
0.3881
0.0
Mattergen
RbCd4Pb
data_[Rb4Cd16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9042] _cell_length_b [8.9042] _cell_length_c [8.9042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbCd4Pb] _chemical_formula_sum '[Rb4 Cd16 Pb4]' _cell_volume [705.9670] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1.0 Cd Cd1 16 0.1253 0.1253 0.6253 1.0 Pb Pb2 4 0.0000 0.0000 0.0000 1.0 ]
6.984
0.074
0.2739
0.74
Mattergen
PrTmSc
data_[Pr1Tm1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5552] _cell_length_b [5.5552] _cell_length_c [3.3896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrTmSc] _chemical_formula_sum '[Pr1 Tm1 Sc1]' _cell_volume [90.5876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.3333 0.6667 0.0000 1.0 Tm Tm1 1 0.0000 0.0000 0.5000 1.0 Sc Sc2 1 0.6667 0.3333 0.5000 1.0 ]
6.504
0.095
0.2551
0.95
Mattergen
Y2TlIrC
data_[Y2Tl1Ir1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0962] _cell_length_b [5.0962] _cell_length_c [3.9348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2TlIrC] _chemical_formula_sum '[Y2 Tl1 Ir1 C1]' _cell_volume [102.1928] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1.0 Tl Tl1 1 0.5000 0.5000 0.5000 1.0 Ir Ir2 1 0.0000 0.0000 0.5000 1.0 C C3 1 0.0000 0.0000 0.0000 1.0 ]
9.529
0.028
0.3738
0.28
Mattergen
Tl2InHg5Au
data_[Tl4In2Hg10Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [8.1209] _cell_length_b [8.1209] _cell_length_c [8.2156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Tl2InHg5Au] _chemical_formula_sum '[Tl4 In2 Hg10 Au2]' _cell_volume [541.8167] _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 0.5000 0.2696 1.0 In In1 2 0.0000 0.0000 0.6212 1.0 Hg Hg2 8 0.2440 0.2440 0.0281 1.0 Hg Hg3 2 0.0000 0.0000 0.2798 1.0 Au Au4 2 0.0000 0.0000 0.9473 1.0 ]
10.564
0.095
0.4144
0.95
Mattergen
Sm3ZnN
data_[Sm3Zn1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9000] _cell_length_b [4.9000] _cell_length_c [4.9000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sm3ZnN] _chemical_formula_sum '[Sm3 Zn1 N1]' _cell_volume [117.6524] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.5000 1.0 Zn Zn1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.0000 0.0000 0.0000 1.0 ]
7.487
0.077
0.2937
0.77
Mattergen
K3Na(NO3)2
data_[K3Na1N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6257] _cell_length_b [5.6257] _cell_length_c [6.9821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Na(NO3)2] _chemical_formula_sum '[K3 Na1 N2 O6]' _cell_volume [191.3639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.3248 1.0 K K1 1 0.0000 0.0000 0.0000 1.0 Na Na2 1 0.0000 0.0000 0.5000 1.0 N N3 2 0.3333 0.6667 0.7577 1.0 O O4 6 0.1980 0.3961 0.7167 1.0 ]
2.293
0.061
0.0899
0.61
Mattergen
VReIr2
data_[V1Re1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8470] _cell_length_b [3.8470] _cell_length_c [3.8645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VReIr2] _chemical_formula_sum '[V1 Re1 Ir2]' _cell_volume [57.1908] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.5000 1.0 Ir Ir2 2 0.0000 0.5000 0.0000 1.0 ]
18.048
0.046
0.7079
0.46
Mattergen
Lu3RuPt2
data_[Lu3Ru1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3464] _cell_length_b [3.3464] _cell_length_c [10.4702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Lu3RuPt2] _chemical_formula_sum '[Lu3 Ru1 Pt2]' _cell_volume [117.2508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 2 0.0000 0.0000 0.3432 1.0 Lu Lu1 1 0.0000 0.0000 0.0000 1.0 Ru Ru2 1 0.5000 0.5000 0.5000 1.0 Pt Pt3 2 0.5000 0.5000 0.1680 1.0 ]
14.391
0.022
0.5645
0.22
Mattergen
LiTm2SbO6
data_[Li3Tm6Sb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.5093] _cell_length_b [5.5093] _cell_length_c [14.9863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiTm2SbO6] _chemical_formula_sum '[Li3 Tm6 Sb3 O18]' _cell_volume [393.9332] _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 0.2207 1.0 Tm Tm1 3 0.0000 0.0000 0.4728 1.0 Tm Tm2 3 0.0000 0.0000 0.9792 1.0 Sb Sb3 3 0.0000 0.0000 0.6763 1.0 O O4 9 0.0073 0.3671 0.4092 1.0 O O5 9 0.0533 0.6748 0.2539 1.0 ]
7.114
0.029
0.279
0.29
Mattergen
PrBi2Ru
data_[Pr2Bi4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6252] _cell_length_b [4.6252] _cell_length_c [9.9965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrBi2Ru] _chemical_formula_sum '[Pr2 Bi4 Ru2]' _cell_volume [213.8534] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.2305 1.0 Bi Bi1 2 0.0000 0.0000 0.5000 1.0 Bi Bi2 2 0.0000 0.5000 0.8487 1.0 Ru Ru3 2 0.0000 0.0000 0.0000 1.0 ]
10.249
0.081
0.402
0.81
Mattergen
Pr2Be2InPd5
data_[Pr4Be4In2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9504] _cell_length_b [9.9504] _cell_length_c [3.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pr2Be2InPd5] _chemical_formula_sum '[Pr4 Be4 In2 Pd10]' _cell_volume [351.4153] _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 0.1794 0.6794 0.0000 1.0 Be Be1 4 0.1149 0.3851 0.0000 1.0 In In2 2 0.0000 0.0000 0.0000 1.0 Pd Pd3 8 0.0673 0.2240 0.5000 1.0 Pd Pd4 2 0.0000 0.5000 0.5000 1.0 ]
8.947
0.037
0.3509
0.37
Mattergen
Ca2FeH6
data_[Ca8Fe4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0049] _cell_length_b [7.0049] _cell_length_c [7.0049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2FeH6] _chemical_formula_sum '[Ca8 Fe4 H24]' _cell_volume [343.7202] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1.0 Fe Fe1 4 0.0000 0.0000 0.0000 1.0 H H2 24 0.0000 0.0000 0.2273 1.0 ]
2.745
0.0
0.1077
0.0
Mattergen
La2AgSn
data_[La4Ag2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5262] _cell_length_b [4.7379] _cell_length_c [8.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5839] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La2AgSn] _chemical_formula_sum '[La4 Ag2 Sn2]' _cell_volume [246.8942] _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 0.2111 0.7500 0.4126 1.0 La La1 2 0.2120 0.7500 0.9379 1.0 Ag Ag2 2 0.3622 0.2500 0.2142 1.0 Sn Sn3 2 0.3309 0.2500 0.7055 1.0 ]
6.785
0.042
0.2661
0.42
Mattergen
Cd2InAgTe4
data_[Cd4In2Ag2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.6143] _cell_length_b [6.6143] _cell_length_c [13.1147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cd2InAgTe4] _chemical_formula_sum '[Cd4 In2 Ag2 Te8]' _cell_volume [573.7498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.5000 0.2500 1.0 In In1 2 0.0000 0.0000 0.5000 1.0 Ag Ag2 2 0.0000 0.0000 0.0000 1.0 Te Te3 8 0.2483 0.2483 0.1227 1.0 ]
5.545
0.002
0.2175
0.02
Mattergen
Li2CuAu
data_[Li4Cu2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1217] _cell_length_b [2.7787] _cell_length_c [4.6889] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li2CuAu] _chemical_formula_sum '[Li4 Cu2 Au2]' _cell_volume [117.1227] _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 0.2585 0.5000 0.2664 1.0 Li Li1 2 0.4902 0.5000 0.9840 1.0 Cu Cu2 2 0.2465 0.0000 0.7539 1.0 Au Au3 2 0.0047 0.5000 0.4957 1.0 ]
7.781
0.086
0.3052
0.86
Mattergen
Na2Ti2VS6
data_[Na4Ti4V2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0221] _cell_length_b [10.4250] _cell_length_c [7.1562] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Ti2VS6] _chemical_formula_sum '[Na4 Ti4 V2 S12]' _cell_volume [431.1224] _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 0.1669 0.0000 1.0 Ti Ti1 4 0.0000 0.3331 0.5000 1.0 V V2 2 0.0000 0.0000 0.5000 1.0 S S3 8 0.2360 0.1660 0.7055 1.0 S S4 4 0.2344 0.5000 0.7055 1.0 ]
2.966
0.0
0.1163
0.0
Mattergen
Ho2Er8In
data_[Ho4Er16In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1842] _cell_length_b [5.4848] _cell_length_c [6.3511] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0632] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2Er8In] _chemical_formula_sum '[Ho4 Er16 In2]' _cell_volume [665.6626] _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 4 0.2435 0.0000 0.3348 1.0 Er Er1 4 0.0450 0.0000 0.2651 1.0 Er Er2 4 0.0789 0.5000 0.5956 1.0 Er Er3 4 0.1533 0.0000 0.8044 1.0 Er Er4 4 0.1617 0.5000 0.1229 1.0 In In5 2 0.0000 0.5000 0.0000 1.0 ]
8.894
0.046
0.3489
0.46
Mattergen
TbNbO4
data_[Tb4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.3668] _cell_length_b [7.3668] _cell_length_c [6.7196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TbNbO4] _chemical_formula_sum '[Tb4 Nb4 O16]' _cell_volume [364.6693] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1.0 Nb Nb1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.0000 0.1913 0.3166 1.0 ]
5.753
0.079
0.2257
0.79
Mattergen
PrTaO4
data_[Pr4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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/c] _cell_length_a [7.2623] _cell_length_b [11.4867] _cell_length_c [5.1875] _cell_angle_alpha [90.0000] _cell_angle_beta [130.0163] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrTaO4] _chemical_formula_sum '[Pr4 Ta4 O16]' _cell_volume [331.4194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1316 0.2500 1.0 Ta Ta1 4 0.0000 0.4010 0.7500 1.0 O O2 8 0.1487 0.2953 0.6588 1.0 O O3 8 0.2362 0.4682 0.1981 1.0 ]
7.733
0.004
0.3033
0.04
Mattergen
KLi2Cd9
data_[K1Li2Cd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [9.9104] _cell_length_b [9.9104] _cell_length_c [3.2822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [KLi2Cd9] _chemical_formula_sum '[K1 Li2 Cd9]' _cell_volume [279.1759] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1.0 Li Li1 2 0.3333 0.6667 0.0000 1.0 Cd Cd2 6 0.1870 0.3740 0.5000 1.0 Cd Cd3 3 0.0000 0.5000 0.0000 1.0 ]
6.333
0.095
0.2484
0.95
Mattergen
CaTlGaF6
data_[Ca4Tl4Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5461] _cell_length_b [7.6858] _cell_length_c [10.1514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CaTlGaF6] _chemical_formula_sum '[Ca4 Tl4 Ga4 F24]' _cell_volume [588.7620] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1.0 Tl Tl1 4 0.0000 0.2500 0.6049 1.0 Ga Ga2 4 0.2500 0.2500 0.2500 1.0 F F3 16 0.2298 0.0753 0.3814 1.0 F F4 4 0.0000 0.2500 0.2001 1.0 F F5 4 0.0000 0.2500 0.8900 1.0 ]
4.83
0.017
0.1895
0.17
Mattergen
K2CaMgP2
data_[K8Ca4Mg4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.7933] _cell_length_b [14.9128] _cell_length_c [6.7486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K2CaMgP2] _chemical_formula_sum '[K8 Ca4 Mg4 P8]' _cell_volume [683.6744] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2165 0.3149 0.0000 1.0 Ca Ca1 4 0.0000 0.0000 0.2500 1.0 Mg Mg2 4 0.0000 0.5000 0.2500 1.0 P P3 8 0.2296 0.4077 0.5000 1.0 ]
1.987
0.026
0.0779
0.26
Mattergen
TbMgPt
data_[Tb4Mg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1505] _cell_length_b [4.1706] _cell_length_c [8.6907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbMgPt] _chemical_formula_sum '[Tb4 Mg4 Pt4]' _cell_volume [259.1714] _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 0.0384 0.2500 0.6760 1.0 Mg Mg1 4 0.1345 0.2500 0.0610 1.0 Pt Pt2 4 0.2469 0.2500 0.3748 1.0 ]
9.696
0.0
0.3803
0.0
Mattergen
RbSiPbO4
data_[Rb2Si2Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8389] _cell_length_b [5.9550] _cell_length_c [7.6103] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3265] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbSiPbO4] _chemical_formula_sum '[Rb2 Si2 Pb2 O8]' _cell_volume [251.1919] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3086 0.2500 0.0604 1.0 Si Si1 2 0.2530 0.7500 0.3441 1.0 Pb Pb2 2 0.2162 0.2500 0.5265 1.0 O O3 4 0.0638 0.5315 0.3071 1.0 O O4 2 0.4251 0.7500 0.2081 1.0 O O5 2 0.4359 0.7500 0.5588 1.0 ]
5.087
0.096
0.1995
0.96
Mattergen
Tl2VCo3F12
data_[Tl6V3Co9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3671] _cell_length_b [7.3671] _cell_length_c [18.7587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl2VCo3F12] _chemical_formula_sum '[Tl6 V3 Co9 F36]' _cell_volume [881.7204] _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 [ Tl Tl0 6 0.0000 0.0000 0.4022 1.0 V V1 3 0.0000 0.0000 0.0000 1.0 Co Co2 9 0.0000 0.5000 0.5000 1.0 F F3 18 0.0635 0.5318 0.8588 1.0 F F4 18 0.0885 0.5442 0.6106 1.0 ]
4.884
0.033
0.1916
0.33
Mattergen
KPr2(NdTe2)3
data_[K2Pr4Nd6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.9839] _cell_length_b [4.5204] _cell_length_c [9.2202] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9816] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KPr2(NdTe2)3] _chemical_formula_sum '[K2 Pr4 Nd6 Te12]' _cell_volume [808.2419] _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 0.5000 0.0000 1.0 Pr Pr1 4 0.1703 0.0000 0.3436 1.0 Nd Nd2 4 0.1637 0.0000 0.8247 1.0 Nd Nd3 2 0.0000 0.5000 0.5000 1.0 Te Te4 4 0.0024 0.0000 0.2618 1.0 Te Te5 4 0.1645 0.5000 0.5850 1.0 Te Te6 4 0.1718 0.5000 0.0838 1.0 ]
6.243
0.021
0.2449
0.21
Mattergen
KNdPb2
data_[K1Nd1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2509] _cell_length_b [4.2509] _cell_length_c [8.0005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNdPb2] _chemical_formula_sum '[K1 Nd1 Pb2]' _cell_volume [144.5680] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1.0 Nd Nd1 1 0.5000 0.5000 0.0000 1.0 Pb Pb2 2 0.0000 0.0000 0.1973 1.0 ]
6.866
0.073
0.2693
0.73
Mattergen
LaNd2SmHg4
data_[La3Nd6Sm3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4697] _cell_length_b [5.4697] _cell_length_c [26.5309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaNd2SmHg4] _chemical_formula_sum '[La3 Nd6 Sm3 Hg12]' _cell_volume [687.4053] _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 Nd Nd1 6 0.0000 0.0000 0.2495 1.0 Sm Sm2 3 -0.0000 -0.0000 0.5000 1.0 Hg Hg3 6 0.0000 0.0000 0.1268 1.0 Hg Hg4 6 0.0000 0.0000 0.3774 1.0 ]
10.002
0.018
0.3923
0.18
Mattergen
La2MnCo3As4
data_[La2Mn1Co3As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2173] _cell_length_b [4.2173] _cell_length_c [9.7372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2MnCo3As4] _chemical_formula_sum '[La2 Mn1 Co3 As4]' _cell_volume [173.1807] _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 0.7608 1.0 Mn Mn1 1 0.5000 0.5000 0.5000 1.0 Co Co2 2 0.0000 0.5000 0.1104 1.0 Co Co3 1 0.0000 0.0000 0.5000 1.0 As As4 2 0.0000 0.5000 0.3591 1.0 As As5 1 0.0000 0.0000 0.0000 1.0 As As6 1 0.5000 0.5000 0.0000 1.0 ]
7.759
0.041
0.3043
0.41
Mattergen
TiMo
data_[Ti2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1775] _cell_length_b [4.6935] _cell_length_c [4.2920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TiMo] _chemical_formula_sum '[Ti2 Mo2]' _cell_volume [64.0095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.5000 1.0 Mo Mo1 2 0.0000 0.0000 0.0000 1.0 ]
7.461
0.037
0.2927
0.37
Mattergen
EuHoMg2
data_[Eu1Ho1Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8778] _cell_length_b [3.8778] _cell_length_c [7.8705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuHoMg2] _chemical_formula_sum '[Eu1 Ho1 Mg2]' _cell_volume [118.3508] _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 1 0.5000 0.5000 0.5000 1.0 Ho Ho1 1 0.5000 0.5000 0.0000 1.0 Mg Mg2 2 0.0000 0.0000 0.2281 1.0 ]
5.128
0.052
0.2011
0.52
Mattergen
RbNaWS4
data_[Rb2Na2W2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7855] _cell_length_b [7.1216] _cell_length_c [9.1370] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6363] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbNaWS4] _chemical_formula_sum '[Rb2 Na2 W2 S8]' _cell_volume [420.7838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2763 0.2500 0.0707 1.0 Na Na1 2 0.2284 0.2500 0.5465 1.0 W W2 2 0.2129 0.7500 0.3197 1.0 S S3 4 0.0077 0.5011 0.2751 1.0 S S4 2 0.4017 0.7500 0.5613 1.0 S S5 2 0.4094 0.7500 0.1647 1.0 ]
3.319
0.0
0.1302
0.0
Mattergen
Sr(LiAg)2
data_[Sr2Li4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3486] _cell_length_b [4.3486] _cell_length_c [12.7235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(LiAg)2] _chemical_formula_sum '[Sr2 Li4 Ag4]' _cell_volume [240.6064] _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 Li Li1 4 0.0000 0.5000 0.2500 1.0 Ag Ag2 4 0.0000 0.0000 0.3886 1.0 ]
4.379
0.012
0.1718
0.12
Mattergen
SrCa(YHg2)2
data_[Sr3Ca3Y6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3943] _cell_length_b [5.3943] _cell_length_c [26.3715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrCa(YHg2)2] _chemical_formula_sum '[Sr3 Ca3 Y6 Hg12]' _cell_volume [664.5616] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1.0 Ca Ca1 3 -0.0000 -0.0000 0.5000 1.0 Y Y2 6 0.0000 0.0000 0.2484 1.0 Hg Hg3 6 0.0000 0.0000 0.1264 1.0 Hg Hg4 6 0.0000 0.0000 0.3778 1.0 ]
8.305
0.035
0.3258
0.35
Mattergen
Ho5Al2Pb
data_[Ho20Al8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.9577] _cell_length_b [7.9577] _cell_length_c [13.7517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ho5Al2Pb] _chemical_formula_sum '[Ho20 Al8 Pb4]' _cell_volume [870.8177] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 16 0.1629 0.3371 0.6453 1.0 Ho Ho1 4 0.0000 0.0000 0.0000 1.0 Al Al2 8 0.1271 0.3729 0.0000 1.0 Pb Pb3 4 0.0000 0.0000 0.2500 1.0 ]
8.282
0.015
0.3249
0.15
Mattergen
Bi2PbO6
data_[Bi2Pb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.6950] _cell_length_b [5.6950] _cell_length_c [5.3579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Bi2PbO6] _chemical_formula_sum '[Bi2 Pb1 O6]' _cell_volume [150.4921] _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 [ Bi Bi0 2 0.3333 0.6667 0.5000 1.0 Pb Pb1 1 0.0000 0.0000 0.0000 1.0 O O2 6 0.0000 0.3691 0.7214 1.0 ]
7.957
0.034
0.3121
0.34
Mattergen
HoBi2ClO4
data_[Ho1Bi2Cl1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8887] _cell_length_b [3.8887] _cell_length_c [9.0502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoBi2ClO4] _chemical_formula_sum '[Ho1 Bi2 Cl1 O4]' _cell_volume [136.8599] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1.0 Bi Bi1 2 0.5000 0.5000 0.2772 1.0 Cl Cl2 1 0.0000 0.0000 0.5000 1.0 O O3 4 0.0000 0.5000 0.1521 1.0 ]
8.279
0.0
0.3247
0.0
Mattergen
Cu2SnCl8
data_[Cu4Sn2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6377] _cell_length_b [10.6607] _cell_length_c [6.2491] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu2SnCl8] _chemical_formula_sum '[Cu4 Sn2 Cl16]' _cell_volume [676.1765] _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 [ Cu Cu0 4 0.2089 0.0000 0.6632 1.0 Sn Sn1 2 0.0000 0.0000 0.0000 1.0 Cl Cl2 8 0.0952 0.1584 0.8041 1.0 Cl Cl3 4 0.0753 0.5000 0.1790 1.0 Cl Cl4 4 0.2194 0.0000 0.3137 1.0 ]
2.6
0.097
0.102
0.97
Mattergen
SrTm2(TlTe2)3
data_[Sr2Tm4Tl6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 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 [7.8745] _cell_length_b [13.6593] _cell_length_c [8.3779] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTm2(TlTe2)3] _chemical_formula_sum '[Sr2 Tm4 Tl6 Te12]' _cell_volume [854.5047] _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 Tm Tm1 4 0.0000 0.3303 0.0000 1.0 Tl Tl2 4 0.0000 0.1592 0.5000 1.0 Tl Tl3 2 0.0000 0.5000 0.5000 1.0 Te Te4 8 0.2467 0.3219 0.7785 1.0 Te Te5 4 0.2131 0.5000 0.2123 1.0 ]
7.012
0.039
0.275
0.39
Mattergen
Tb(TmSc)2
data_[Tb4Tm8Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.8431] _cell_length_b [6.8611] _cell_length_c [5.9708] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1515] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tb(TmSc)2] _chemical_formula_sum '[Tb4 Tm8 Sc8]' _cell_volume [561.3690] _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 0.3034 0.1231 0.8502 1.0 Tm Tm1 4 0.0980 0.1239 0.1201 1.0 Tm Tm2 4 0.3029 0.6273 0.8541 1.0 Sc Sc3 4 0.0995 0.6262 0.1154 1.0 Sc Sc4 4 0.4998 0.1252 0.2505 1.0 ]
6.942
0.046
0.2723
0.46
Mattergen
DyY2InN
data_[Dy1Y2In1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8287] _cell_length_b [4.8287] _cell_length_c [4.8205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyY2InN] _chemical_formula_sum '[Dy1 Y2 In1 N1]' _cell_volume [112.3960] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1.0 Dy Dy1 1 0.0000 0.0000 0.5000 1.0 In In2 1 0.5000 0.5000 0.5000 1.0 N N3 1 0.0000 0.0000 0.0000 1.0 ]
6.931
0.002
0.2719
0.02
Mattergen
PrAg5Au7
data_[Pr2Ag10Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.6147] _cell_length_b [9.6002] _cell_length_c [9.5236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PrAg5Au7] _chemical_formula_sum '[Pr2 Ag10 Au14]' _cell_volume [513.3421] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0097 1.0 Ag Ag1 8 0.2497 0.2507 0.7507 1.0 Ag Ag2 2 0.0000 0.5000 0.2710 1.0 Au Au3 4 0.0000 0.2980 0.4987 1.0 Au Au4 4 0.0000 0.3450 0.9990 1.0 Au Au5 2 0.0000 0.0000 0.3524 1.0 Au Au6 2 0.0000 0.0000 0.6629 1.0 Au Au7 2 0.0000 0.5000 0.7226 1.0 ]
13.321
0.085
0.5225
0.85
Mattergen
AlSiRu2
data_[Al4Si4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9279] _cell_length_b [5.9279] _cell_length_c [5.9279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlSiRu2] _chemical_formula_sum '[Al4 Si4 Ru8]' _cell_volume [208.3106] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1.0 Si Si1 4 0.0000 0.0000 0.0000 1.0 Ru Ru2 8 0.2500 0.2500 0.2500 1.0 ]
8.201
0.012
0.3217
0.12
Mattergen
Al2GePbSe6
data_[Al8Ge4Pb4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.2008] _cell_length_b [13.5797] _cell_length_c [7.0996] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6383] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Al2GePbSe6] _chemical_formula_sum '[Al8 Ge4 Pb4 Se24]' _cell_volume [1289.4742] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0638 0.4151 0.1088 1.0 Ge Ge1 4 0.0000 0.1786 0.7500 1.0 Pb Pb2 4 0.0000 0.0883 0.2500 1.0 Se Se3 8 0.1178 0.4339 0.4803 1.0 Se Se4 8 0.1190 0.2605 0.0387 1.0 Se Se5 8 0.1236 0.0763 0.6927 1.0 ]
4.16
0.076
0.1632
0.76
Mattergen
Cs2ZnSn
data_[Cs8Zn4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.1307] _cell_length_b [8.3524] _cell_length_c [7.1328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs2ZnSn] _chemical_formula_sum '[Cs8 Zn4 Sn4]' _cell_volume [722.6925] _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 0.1657 0.1613 0.2500 1.0 Zn Zn1 4 0.0000 0.5000 0.0000 1.0 Sn Sn2 4 0.0000 0.2690 0.7500 1.0 ]
4.135
0.0
0.1622
0.0
Mattergen
CsLiRhBr6
data_[Cs1Li1Rh1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.8035] _cell_length_b [6.8035] _cell_length_c [8.2275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsLiRhBr6] _chemical_formula_sum '[Cs1 Li1 Rh1 Br6]' _cell_volume [329.8093] _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 0.6667 0.3333 0.0000 1.0 Li Li1 1 0.0000 0.0000 0.5000 1.0 Rh Rh2 1 0.3333 0.6667 0.5000 1.0 Br Br3 6 0.0463 0.3558 0.6765 1.0 ]
3.636
0.077
0.1426
0.77
Mattergen
Cs2CrGeBr6
data_[Cs8Cr4Ge4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9677] _cell_length_b [10.9677] _cell_length_c [10.9677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2CrGeBr6] _chemical_formula_sum '[Cs8 Cr4 Ge4 Br24]' _cell_volume [1319.3236] _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 Cr Cr1 4 0.0000 0.0000 0.5000 1.0 Ge Ge2 4 0.0000 0.0000 0.0000 1.0 Br Br3 24 0.0000 0.0000 0.2572 1.0 ]
4.379
0.086
0.1718
0.86
Mattergen
KCe3(NdTe3)2
data_[K2Ce6Nd4Te12] 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 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.9908] _cell_length_b [4.5160] _cell_length_c [9.1894] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5821] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KCe3(NdTe3)2] _chemical_formula_sum '[K2 Ce6 Nd4 Te12]' _cell_volume [806.4033] _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 0.5000 0.0000 1.0 Ce Ce1 4 0.1640 0.0000 0.8305 1.0 Ce Ce2 2 0.0000 0.5000 0.5000 1.0 Nd Nd3 4 0.1709 0.0000 0.3429 1.0 Te Te4 4 0.0030 0.0000 0.2626 1.0 Te Te5 4 0.1651 0.5000 0.5852 1.0 Te Te6 4 0.1713 0.5000 0.0881 1.0 ]
6.233
0.031
0.2445
0.31
Mattergen
La2ZnBPt6
data_[La6Zn3B3Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7320] _cell_length_b [5.7320] _cell_length_c [19.8277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2ZnBPt6] _chemical_formula_sum '[La6 Zn3 B3 Pt18]' _cell_volume [564.1809] _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 6 0.0000 0.0000 0.2853 1.0 Zn Zn1 3 0.0000 0.0000 0.0000 1.0 B B2 3 -0.0000 -0.0000 0.5000 1.0 Pt Pt3 18 0.0120 0.5060 0.7703 1.0 ]
13.461
0.0
0.528
0.0
Mattergen
Sr(AgBr4)2
data_[Sr2Ag4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [7.6954] _cell_length_b [7.6954] _cell_length_c [12.0005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [97] _chemical_formula_structural [Sr(AgBr4)2] _chemical_formula_sum '[Sr2 Ag4 Br16]' _cell_volume [710.6537] _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 0.5000 1.0 Ag Ag1 4 0.0000 0.5000 0.2500 1.0 Br Br2 16 0.1792 0.6877 0.8868 1.0 ]
4.405
0.082
0.1728
0.82
Mattergen
La2Tb2Ge2N
data_[La4Tb4Ge4N2] 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 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6788] _cell_length_b [4.6788] _cell_length_c [16.1480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2Tb2Ge2N] _chemical_formula_sum '[La4 Tb4 Ge4 N2]' _cell_volume [353.4923] _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 0.0000 0.1701 1.0 Tb Tb1 4 0.0000 0.5000 0.0000 1.0 Ge Ge2 4 0.0000 0.0000 0.3686 1.0 N N3 2 0.0000 0.0000 0.0000 1.0 ]
7.093
0.012
0.2782
0.12
Mattergen
CsAg2SbBr8
data_[Cs1Ag2Sb1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3357] _cell_length_b [6.9007] _cell_length_c [10.2287] _cell_angle_alpha [94.3363] _cell_angle_beta [105.8209] _cell_angle_gamma [91.0155] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsAg2SbBr8] _chemical_formula_sum '[Cs1 Ag2 Sb1 Br8]' _cell_volume [428.6882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.0000 0.5000 1.0 Ag Ag1 2 0.3633 0.4794 0.7946 1.0 Sb Sb2 1 0.0000 0.0000 0.0000 1.0 Br Br3 2 0.1172 0.1373 0.7797 1.0 Br Br4 2 0.2580 0.4983 0.5293 1.0 Br Br5 2 0.2703 0.6871 0.0135 1.0 Br Br6 2 0.3187 0.2224 0.1823 1.0 ]
4.298
0.065
0.1686
0.65
Mattergen
Tl2PdAuBr6
data_[Tl4Pd2Au2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2729] _cell_length_b [7.4534] _cell_length_c [13.2886] _cell_angle_alpha [90.0000] _cell_angle_beta [121.8466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tl2PdAuBr6] _chemical_formula_sum '[Tl4 Pd2 Au2 Br12]' _cell_volume [611.9051] _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 0.2643 0.5555 0.7509 1.0 Pd Pd1 2 0.0000 0.0000 0.5000 1.0 Au Au2 2 0.5000 0.0000 0.0000 1.0 Br Br3 4 0.1790 0.0036 0.7216 1.0 Br Br4 4 0.2331 0.2041 0.0197 1.0 Br Br5 4 0.3124 0.7103 0.0227 1.0 ]
6.467
0.036
0.2537
0.36
Mattergen
Cd5Ag3
data_[Cd10Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.2876] _cell_length_b [8.2876] _cell_length_c [5.6788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Cd5Ag3] _chemical_formula_sum '[Cd10 Ag6]' _cell_volume [337.7852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 6 0.0000 0.2277 0.2500 1.0 Cd Cd1 4 0.3333 0.6667 0.0000 1.0 Ag Ag2 6 0.0000 0.4014 0.7500 1.0 ]
8.708
0.069
0.3416
0.69
Mattergen
NdErZn2
data_[Nd1Er1Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6081] _cell_length_b [3.6081] _cell_length_c [7.1997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdErZn2] _chemical_formula_sum '[Nd1 Er1 Zn2]' _cell_volume [93.7295] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1.0 Er Er1 1 0.5000 0.5000 0.0000 1.0 Zn Zn2 2 0.0000 0.0000 0.2290 1.0 ]
7.836
0.007
0.3074
0.07
Mattergen
KCuAs
data_[K1Cu1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1045] _cell_length_b [4.1045] _cell_length_c [5.2698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KCuAs] _chemical_formula_sum '[K1 Cu1 As1]' _cell_volume [76.8861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.3333 0.6667 0.5000 1.0 Cu Cu1 1 0.6667 0.3333 0.0000 1.0 As As2 1 0.0000 0.0000 0.0000 1.0 ]
3.835
0.082
0.1504
0.82
Mattergen
NaSr2IrO6
data_[Na2Sr4Ir2O12] 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 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7449] _cell_length_b [5.9815] _cell_length_c [9.9719] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0316] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaSr2IrO6] _chemical_formula_sum '[Na2 Sr4 Ir2 O12]' _cell_volume [280.5916] _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 0.5000 0.0000 0.0000 1.0 Sr Sr1 4 0.2650 0.5583 0.7518 1.0 Ir Ir2 2 0.0000 0.0000 0.5000 1.0 O O3 4 0.1395 0.5288 0.2263 1.0 O O4 4 0.2225 0.2317 0.0498 1.0 O O5 4 0.3152 0.6788 0.0416 1.0 ]
5.758
0.0
0.2259
0.0
Mattergen
LaTlPd
data_[La6Tl6Pd6] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [13.9242] _cell_length_b [4.0485] _cell_length_c [8.0925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [LaTlPd] _chemical_formula_sum '[La6 Tl6 Pd6]' _cell_volume [456.1933] _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 [ La La0 4 0.0476 0.0000 0.7653 1.0 La La1 2 0.2500 0.0000 0.1490 1.0 Tl Tl2 4 0.1165 0.5000 0.4253 1.0 Tl Tl3 2 0.2500 0.5000 0.8076 1.0 Pd Pd4 4 0.0946 0.5000 0.0611 1.0 Pd Pd5 2 0.2500 0.0000 0.5489 1.0 ]
9.822
0.018
0.3853
0.18
Mattergen
HoRh
data_[Ho4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6507] _cell_length_b [4.4362] _cell_length_c [5.6254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoRh] _chemical_formula_sum '[Ho4 Rh4]' _cell_volume [165.9729] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1819 0.2500 0.6414 1.0 Rh Rh1 4 0.0427 0.2500 0.1674 1.0 ]
10.719
0.086
0.4205
0.86
Mattergen
TmMg2AlPt4
data_[Tm3Mg6Al3Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5380] _cell_length_b [4.5380] _cell_length_c [22.8028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmMg2AlPt4] _chemical_formula_sum '[Tm3 Mg6 Al3 Pt12]' _cell_volume [406.6732] _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 [ Tm Tm0 3 0.0000 0.0000 0.0000 1.0 Mg Mg1 6 0.0000 0.0000 0.2483 1.0 Al Al2 3 -0.0000 -0.0000 0.5000 1.0 Pt Pt3 6 0.0000 0.0000 0.1301 1.0 Pt Pt4 6 0.0000 0.0000 0.3886 1.0 ]
12.554
0.05
0.4924
0.5
Mattergen
Ti3NbZn2
data_[Ti3Nb1Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2288] _cell_length_b [3.2288] _cell_length_c [9.4195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti3NbZn2] _chemical_formula_sum '[Ti3 Nb1 Zn2]' _cell_volume [98.2001] _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 [ Ti Ti0 2 0.0000 0.0000 0.3318 1.0 Ti Ti1 1 0.0000 0.0000 0.0000 1.0 Nb Nb2 1 0.5000 0.5000 0.5000 1.0 Zn Zn3 2 0.5000 0.5000 0.1644 1.0 ]
6.211
0.03
0.2436
0.3
Mattergen
Sc2NiHg
data_[Sc2Ni1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1996] _cell_length_b [3.1996] _cell_length_c [7.3184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2NiHg] _chemical_formula_sum '[Sc2 Ni1 Hg1]' _cell_volume [74.9196] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.2916 1.0 Ni Ni1 1 0.5000 0.5000 0.5000 1.0 Hg Hg2 1 0.5000 0.5000 0.0000 1.0 ]
7.74
0.011
0.3036
0.11
Mattergen
Tb5NdHg4
data_[Tb5Nd1Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7058] _cell_length_b [3.7058] _cell_length_c [20.1383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb5NdHg4] _chemical_formula_sum '[Tb5 Nd1 Hg4]' _cell_volume [276.5571] _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 2 0.5000 0.5000 0.1238 1.0 Tb Tb1 2 0.5000 0.5000 0.3125 1.0 Tb Tb2 1 0.5000 0.5000 0.5000 1.0 Nd Nd3 1 0.0000 0.0000 0.0000 1.0 Hg Hg4 2 0.0000 0.0000 0.2163 1.0 Hg Hg5 2 0.0000 0.0000 0.4052 1.0 ]
10.455
0.017
0.4101
0.17
Mattergen
Tb5Y3Co2
data_[Tb20Y12Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [10.2021] _cell_length_b [14.8401] _cell_length_c [7.6698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Tb5Y3Co2] _chemical_formula_sum '[Tb20 Y12 Co8]' _cell_volume [1161.2066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.2538 0.2500 1.0 Tb Tb1 8 0.2420 0.3774 0.0000 1.0 Tb Tb2 4 0.0000 0.5000 0.2500 1.0 Y Y3 8 0.2444 0.3752 0.5000 1.0 Y Y4 4 0.0000 0.0000 0.2500 1.0 Co Co5 8 0.0031 0.1315 0.5000 1.0 ]
6.745
0.095
0.2646
0.95
Mattergen
La4Nd3DyTe8
data_[La12Nd9Dy3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0651] _cell_length_b [9.0651] _cell_length_c [22.1034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4Nd3DyTe8] _chemical_formula_sum '[La12 Nd9 Dy3 Te24]' _cell_volume [1573.0111] _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 9 0.0000 0.5000 0.5000 1.0 La La1 3 -0.0000 -0.0000 0.5000 1.0 Nd Nd2 9 0.0000 0.5000 0.0000 1.0 Dy Dy3 3 0.0000 0.0000 0.0000 1.0 Te Te4 18 0.0058 0.5029 0.7471 1.0 Te Te5 6 0.0000 0.0000 0.2515 1.0 ]
6.877
0.0
0.2697
0.0
Mattergen
YAg2
data_[Y4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.7163] _cell_length_b [6.9999] _cell_length_c [8.1997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [YAg2] _chemical_formula_sum '[Y4 Ag8]' _cell_volume [270.7035] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.2500 0.5373 1.0 Ag Ag1 8 0.0000 0.0357 0.1643 1.0 ]
7.475
0.052
0.2932
0.52
Mattergen
PrTmMg2
data_[Pr4Tm4Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6608] _cell_length_b [7.6608] _cell_length_c [7.6608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrTmMg2] _chemical_formula_sum '[Pr4 Tm4 Mg8]' _cell_volume [449.5995] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1.0 Tm Tm1 4 0.0000 0.0000 0.0000 1.0 Mg Mg2 8 0.2500 0.2500 0.2500 1.0 ]
5.296
0.005
0.2077
0.05
Mattergen
CaVGeO5
data_[Ca4V4Ge4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.7615] _cell_length_b [8.9619] _cell_length_c [7.1377] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaVGeO5] _chemical_formula_sum '[Ca4 V4 Ge4 O20]' _cell_volume [395.8249] _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 0.3273 0.7500 1.0 V V1 4 0.0000 0.0000 0.0000 1.0 Ge Ge2 4 0.0000 0.3176 0.2500 1.0 O O3 8 0.1066 0.2081 0.1050 1.0 O O4 8 0.1895 0.4449 0.4177 1.0 O O5 4 0.0000 0.0604 0.7500 1.0 ]
4.089
0.0
0.1604
0.0
Mattergen
Sr(In3Sn)2
data_[Sr1In6Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6447] _cell_length_b [4.6447] _cell_length_c [12.4630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr(In3Sn)2] _chemical_formula_sum '[Sr1 In6 Sn2]' _cell_volume [268.8662] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 In In1 4 0.0000 0.5000 0.2907 1.0 In In2 1 0.0000 0.0000 0.5000 1.0 In In3 1 0.5000 0.5000 0.5000 1.0 Sn Sn4 2 0.5000 0.5000 0.1198 1.0 ]
6.262
0.064
0.2456
0.64
Mattergen
CsHg(RuO4)2
data_[Cs3Hg3Ru6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6947] _cell_length_b [5.6947] _cell_length_c [25.8481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsHg(RuO4)2] _chemical_formula_sum '[Cs3 Hg3 Ru6 O24]' _cell_volume [725.9309] _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 3 -0.0000 0.0000 0.5000 1.0 Hg Hg1 3 0.0000 0.0000 0.0000 1.0 Ru Ru2 6 0.0000 0.0000 0.2544 1.0 O O3 18 0.0235 0.3013 0.2780 1.0 O O4 6 0.0000 0.0000 0.1867 1.0 ]
4.554
0.023
0.1786
0.23
Mattergen
KCe2(YTe2)3
data_[K2Ce4Y6Te12] 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 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7545] _cell_length_b [4.4145] _cell_length_c [9.1648] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5818] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KCe2(YTe2)3] _chemical_formula_sum '[K2 Ce4 Y6 Te12]' _cell_volume [773.4726] _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 0.5000 0.0000 1.0 Ce Ce1 4 0.1703 0.0000 0.3417 1.0 Y Y2 4 0.1644 0.0000 0.8260 1.0 Y Y3 2 0.0000 0.5000 0.5000 1.0 Te Te4 4 0.0002 0.0000 0.7337 1.0 Te Te5 4 0.1628 0.5000 0.5891 1.0 Te Te6 4 0.1730 0.5000 0.0786 1.0 ]
5.804
0.033
0.2277
0.33
Mattergen
TlIn4Sn5
data_[Tl1In4Sn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8553] _cell_length_b [3.8553] _cell_length_c [18.9113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlIn4Sn5] _chemical_formula_sum '[Tl1 In4 Sn5]' _cell_volume [281.0902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 In In1 2 0.0000 0.0000 0.2064 1.0 In In2 2 0.0000 0.0000 0.4000 1.0 Sn Sn3 2 0.5000 0.5000 0.1130 1.0 Sn Sn4 2 0.5000 0.5000 0.3010 1.0 Sn Sn5 1 0.5000 0.5000 0.5000 1.0 ]
7.427
0.061
0.2913
0.61
Mattergen
SrMg2GaH
data_[Sr4Mg8Ga4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5433] _cell_length_b [11.8760] _cell_length_c [7.9030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrMg2GaH] _chemical_formula_sum '[Sr4 Mg8 Ga4 H4]' _cell_volume [426.4119] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.4435 0.7500 1.0 Mg Mg1 8 0.0000 0.1668 0.5594 1.0 Ga Ga2 4 0.0000 0.2802 0.2500 1.0 H H3 4 0.0000 0.0000 0.0000 1.0 ]
3.224
0.095
0.1265
0.95
Mattergen
Ce3Ho4ErP8
data_[Ce9Ho12Er3P24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0408] _cell_length_b [8.0408] _cell_length_c [19.6622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce3Ho4ErP8] _chemical_formula_sum '[Ce9 Ho12 Er3 P24]' _cell_volume [1100.9225] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 9 0.0000 0.5000 0.0000 1.0 Ho Ho1 9 0.0000 0.5000 0.5000 1.0 Ho Ho2 3 -0.0000 -0.0000 0.5000 1.0 Er Er3 3 0.0000 0.0000 0.0000 1.0 P P4 18 0.0021 0.5011 0.7506 1.0 P P5 6 0.0000 0.0000 0.2483 1.0 ]
6.765
0.002
0.2654
0.02
Mattergen
LaYTeO6
data_[La2Y2Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.6283] _cell_length_b [5.6283] _cell_length_c [10.0208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [LaYTeO6] _chemical_formula_sum '[La2 Y2 Te2 O12]' _cell_volume [274.9044] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1.0 Y Y1 2 0.3333 0.6667 0.7500 1.0 Te Te2 2 0.3333 0.6667 0.2500 1.0 O O3 12 0.0428 0.3812 0.1399 1.0 ]
5.453
0.069
0.2139
0.69
Mattergen
NdDy(ScIn2)2
data_[Nd3Dy3Sc6In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2342] _cell_length_b [5.2342] _cell_length_c [25.7579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdDy(ScIn2)2] _chemical_formula_sum '[Nd3 Dy3 Sc6 In12]' _cell_volume [611.1509] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1.0 Dy Dy1 3 -0.0000 -0.0000 0.5000 1.0 Sc Sc2 6 0.0000 0.0000 0.2496 1.0 In In3 6 0.0000 0.0000 0.1265 1.0 In In4 6 0.0000 0.0000 0.3767 1.0 ]
6.977
0.036
0.2737
0.36
Mattergen
La2Hg2Pb
data_[La4Hg4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4489] _cell_length_b [8.4489] _cell_length_c [4.2812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Hg2Pb] _chemical_formula_sum '[La4 Hg4 Pb2]' _cell_volume [305.6046] _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 0.1736 0.3264 0.5000 1.0 Hg Hg1 4 0.1251 0.6251 0.0000 1.0 Pb Pb2 2 0.0000 0.0000 0.0000 1.0 ]
9.63
0.053
0.3777
0.53
Mattergen
NdDyTlGa
data_[Nd4Dy4Tl4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5104] _cell_length_b [7.5104] _cell_length_c [7.5104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdDyTlGa] _chemical_formula_sum '[Nd4 Dy4 Tl4 Ga4]' _cell_volume [423.6265] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1.0 Dy Dy1 4 0.0000 0.0000 0.0000 1.0 Tl Tl2 4 0.2500 0.2500 0.2500 1.0 Ga Ga3 4 0.2500 0.2500 0.7500 1.0 ]
9.107
0.083
0.3572
0.83
Mattergen
La3ErBi4
data_[La6Er2Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.2695] _cell_length_b [13.1086] _cell_length_c [4.6589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La3ErBi4] _chemical_formula_sum '[La6 Er2 Bi8]' _cell_volume [566.1021] _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 0.2500 0.2500 0.0000 1.0 La La1 2 0.0000 0.5000 0.5000 1.0 Er Er2 2 0.0000 0.0000 0.5000 1.0 Bi Bi3 4 0.0000 0.2450 0.5000 1.0 Bi Bi4 4 0.2402 0.0000 0.0000 1.0 ]
8.33
0.012
0.3267
0.12
Mattergen
Ti2AlSi3
data_[Ti4Al2Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6011] _cell_length_b [3.6389] _cell_length_c [13.5263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ti2AlSi3] _chemical_formula_sum '[Ti4 Al2 Si6]' _cell_volume [177.2475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0969 1.0 Ti Ti1 2 0.5000 0.0000 0.9035 1.0 Al Al2 2 0.0000 0.0000 0.7506 1.0 Si Si3 2 0.0000 0.0000 0.4378 1.0 Si Si4 2 0.5000 0.0000 0.2494 1.0 Si Si5 2 0.5000 0.0000 0.5617 1.0 ]
3.878
0.0
0.1521
0.0
Mattergen
Ce2CrRuN5
data_[Ce8Cr4Ru4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3681] _cell_length_b [13.5971] _cell_length_c [9.4715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ce2CrRuN5] _chemical_formula_sum '[Ce8 Cr4 Ru4 N20]' _cell_volume [433.7651] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1295 0.3089 1.0 Ce Ce1 4 0.0000 0.1300 0.6842 1.0 Cr Cr2 4 0.0000 0.4357 0.4573 1.0 Ru Ru3 4 0.0000 0.2024 0.0121 1.0 N N4 4 0.0000 0.0410 0.0370 1.0 N N5 4 0.0000 0.3008 0.6553 1.0 N N6 4 0.0000 0.3089 0.3730 1.0 N N7 4 0.0000 0.3530 0.0044 1.0 N N8 4 0.0000 0.4925 0.2918 1.0 ]
7.707
0.05
0.3023
0.5
Mattergen
Sc6Sn2BiTe3
data_[Sc12Sn4Bi2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 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 [18.2693] _cell_length_b [4.1905] _cell_length_c [8.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc6Sn2BiTe3] _chemical_formula_sum '[Sc12 Sn4 Bi2 Te6]' _cell_volume [626.7477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0050 0.0000 0.2525 1.0 Sc Sc1 4 0.1677 0.5000 0.0952 1.0 Sc Sc2 4 0.1691 0.5000 0.5779 1.0 Sn Sn3 4 0.1675 0.0000 0.3350 1.0 Bi Bi4 2 0.0000 0.5000 0.0000 1.0 Te Te5 4 0.1648 0.0000 0.8343 1.0 Te Te6 2 0.0000 0.5000 0.5000 1.0 ]
5.823
0.038
0.2284
0.38
Mattergen
BaTlPt
data_[Ba3Tl3Pt3] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1908] _cell_length_b [8.1908] _cell_length_c [4.4580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [BaTlPt] _chemical_formula_sum '[Ba3 Tl3 Pt3]' _cell_volume [259.0122] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.5881 0.0000 1.0 Tl Tl1 3 0.0000 0.2431 0.5000 1.0 Pt Pt2 2 0.3333 0.6667 0.5000 1.0 Pt Pt3 1 0.0000 0.0000 0.0000 1.0 ]
10.324
0.012
0.405
0.12
Mattergen
Pr3(Zn2Pd)2
data_[Pr6Zn8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8697] _cell_length_b [4.5038] _cell_length_c [8.7771] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1480] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3(Zn2Pd)2] _chemical_formula_sum '[Pr6 Zn8 Pd4]' _cell_volume [397.9748] _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 0.1756 0.5000 0.6560 1.0 Pr Pr1 2 0.0000 0.0000 0.0000 1.0 Zn Zn2 4 0.0394 0.0000 0.3773 1.0 Zn Zn3 4 0.2215 0.5000 0.0546 1.0 Pd Pd4 4 0.1023 0.5000 0.2696 1.0 ]
7.487
0.025
0.2937
0.25
Mattergen
LiNdAlAg
data_[Li4Nd4Al4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9043] _cell_length_b [6.9043] _cell_length_c [6.9043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNdAlAg] _chemical_formula_sum '[Li4 Nd4 Al4 Ag4]' _cell_volume [329.1264] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1.0 Nd Nd1 4 0.0000 0.0000 0.0000 1.0 Al Al2 4 0.0000 0.0000 0.5000 1.0 Ag Ag3 4 0.2500 0.2500 0.2500 1.0 ]
5.772
0.026
0.2264
0.26
Mattergen
Er3AlTl3Se8
data_[Er9Al3Tl9Se24] 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 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 [8.1458] _cell_length_b [8.1458] _cell_length_c [22.9455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er3AlTl3Se8] _chemical_formula_sum '[Er9 Al3 Tl9 Se24]' _cell_volume [1318.5364] _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 [ Er Er0 9 0.0000 0.5000 0.0000 1.0 Al Al1 3 0.0000 0.0000 0.0000 1.0 Tl Tl2 9 0.0000 0.5000 0.5000 1.0 Se Se3 18 0.0242 0.5121 0.7309 1.0 Se Se4 6 0.0000 0.0000 0.2644 1.0 ]
6.701
0.069
0.2628
0.69
Mattergen
Li2B2Pd5Pb
data_[Li4B4Pd10Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8046] _cell_length_b [9.8046] _cell_length_c [3.1025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li2B2Pd5Pb] _chemical_formula_sum '[Li4 B4 Pd10 Pb2]' _cell_volume [298.2445] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1760 0.6760 0.0000 1.0 B B1 4 0.1214 0.3786 0.0000 1.0 Pd Pd2 8 0.0712 0.2309 0.5000 1.0 Pd Pd3 2 0.0000 0.5000 0.5000 1.0 Pb Pb4 2 0.0000 0.0000 0.0000 1.0 ]
8.628
0.057
0.3384
0.57
Mattergen
MoO3
data_[Mo4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [9.9136] _cell_length_b [5.2663] _cell_length_c [5.2541] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [MoO3] _chemical_formula_sum '[Mo4 O12]' _cell_volume [266.7142] _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 [ Mo Mo0 2 0.4783 0.2460 0.6964 1.0 Mo Mo1 2 0.9462 0.2468 0.9186 1.0 O O2 2 0.3013 0.2453 0.6209 1.0 O O3 2 0.5203 0.4621 0.4430 1.0 O O4 2 0.5217 0.0464 0.0258 1.0 O O5 2 0.7691 0.2494 0.8411 1.0 O O6 2 0.9912 0.0394 0.2443 1.0 O O7 2 0.9926 0.4711 0.6795 1.0 ]
3.585
0.049
0.1406
0.49
Mattergen
NaSr2CdHg4
data_[Na3Sr6Cd3Hg12] 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 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5264] _cell_length_b [5.5264] _cell_length_c [26.3245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaSr2CdHg4] _chemical_formula_sum '[Na3 Sr6 Cd3 Hg12]' _cell_volume [696.2662] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1.0 Sr Sr1 6 0.0000 0.0000 0.2451 1.0 Cd Cd2 3 -0.0000 -0.0000 0.5000 1.0 Hg Hg3 6 0.0000 0.0000 0.1216 1.0 Hg Hg4 6 0.0000 0.0000 0.3757 1.0 ]
7.963
0.031
0.3123
0.31
Mattergen
PrYCBr
data_[Pr3Y3C3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7536] _cell_length_b [3.7536] _cell_length_c [22.1357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrYCBr] _chemical_formula_sum '[Pr3 Y3 C3 Br3]' _cell_volume [270.1042] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.8292 1.0 Y Y1 3 0.0000 0.0000 0.0416 1.0 C C2 3 0.0000 0.0000 0.4293 1.0 Br Br3 3 0.0000 0.0000 0.6082 1.0 ]
5.934
0.006
0.2328
0.06
Mattergen
Nd2Ni3Ge4Rh
data_[Nd2Ni3Ge4Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1354] _cell_length_b [4.1354] _cell_length_c [9.8478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2Ni3Ge4Rh] _chemical_formula_sum '[Nd2 Ni3 Ge4 Rh1]' _cell_volume [168.4144] _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 0.5000 0.7565 1.0 Ni Ni1 2 0.0000 0.5000 0.1227 1.0 Ni Ni2 1 0.0000 0.0000 0.5000 1.0 Ge Ge3 2 0.0000 0.5000 0.3631 1.0 Ge Ge4 1 0.0000 0.0000 0.0000 1.0 Ge Ge5 1 0.5000 0.5000 0.0000 1.0 Rh Rh6 1 0.5000 0.5000 0.5000 1.0 ]
8.46
0.053
0.3318
0.53
Mattergen
Na2CuSn4Pt3
data_[Na2Cu1Sn4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6329] _cell_length_b [4.6329] _cell_length_c [10.6704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Na2CuSn4Pt3] _chemical_formula_sum '[Na2 Cu1 Sn4 Pt3]' _cell_volume [229.0279] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.7348 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 Sn Sn2 2 0.0000 0.5000 0.3772 1.0 Sn Sn3 1 0.0000 0.0000 0.0000 1.0 Sn Sn4 1 0.5000 0.5000 0.0000 1.0 Pt Pt5 2 0.0000 0.5000 0.1305 1.0 Pt Pt6 1 0.0000 0.0000 0.5000 1.0 ]
8.48
0.091
0.3326
0.91
Mattergen
Ti6NbIn
data_[Ti6Nb1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [5.2235] _cell_length_b [5.2235] _cell_length_c [5.2235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [Ti6NbIn] _chemical_formula_sum '[Ti6 Nb1 In1]' _cell_volume [142.5265] _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 [ Ti Ti0 6 0.0000 0.5000 0.2451 1.0 Nb Nb1 1 0.0000 0.0000 0.0000 1.0 In In2 1 0.5000 0.5000 0.5000 1.0 ]
5.766
0.074
0.2262
0.74