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mattergen_den_ehull_1K

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Community
Database
stringclasses
1 value
Reduced Formula
stringlengths
2
13
CIF
stringlengths
772
1.6k
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
Ca2Ga3Ru
data_[Ca4Ga6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.5956] _cell_length_b [5.5956] _cell_length_c [8.6972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ca2Ga3Ru] _chemical_formula_sum '[Ca4 Ga6 Ru2]' _cell_volume [235.8294] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.3333 0.6667 0.5509 1.0 Ga Ga1 6 0.1605 0.8395 0.2500 1.0 Ru Ru2 2 0.0000 0.0000 0.0000 1.0 ]
5.498
0.0
0.2157
0.0
Mattergen
LaAl3
data_[La9Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6836] _cell_length_b [5.6836] _cell_length_c [27.3841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaAl3] _chemical_formula_sum '[La9 Al27]' _cell_volume [766.0717] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1401 1.0 La La1 3 0.0000 0.0000 0.0000 1.0 Al Al2 18 0.0063 0.5032 0.9183 1.0 Al Al3 6 0.0000 0.0000 0.3342 1.0 Al Al4 3 -0.0000 -0.0000 0.5000 1.0 ]
4.289
0.047
0.1682
0.47
Mattergen
Mg2Bi
data_[Mg8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4754] _cell_length_b [6.4948] _cell_length_c [8.0288] _cell_angle_alpha [90.0000] _cell_angle_beta [112.8049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg2Bi] _chemical_formula_sum '[Mg8 Bi4]' _cell_volume [311.2683] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1479 0.0000 0.3090 1.0 Mg Mg1 4 0.2500 0.2500 0.0000 1.0 Bi Bi2 4 0.1386 0.5000 0.2872 1.0 ]
5.497
0.084
0.2156
0.84
Mattergen
Na2HgO
data_[Na6Hg3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6750] _cell_length_b [3.6750] _cell_length_c [22.1437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Na2HgO] _chemical_formula_sum '[Na6 Hg3 O3]' _cell_volume [258.9953] _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 0.7090 1.0 Na Na1 3 0.0000 0.0000 0.9584 1.0 Hg Hg2 3 0.0000 0.0000 0.4978 1.0 O O3 3 0.0000 0.0000 0.3348 1.0 ]
5.05
0.075
0.1981
0.75
Mattergen
SrZn5Pd2
data_[Sr2Zn10Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1214] _cell_length_b [7.4177] _cell_length_c [10.0896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrZn5Pd2] _chemical_formula_sum '[Sr2 Zn10 Pd4]' _cell_volume [308.4533] _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 Zn Zn1 8 0.0000 0.1829 0.3506 1.0 Zn Zn2 2 0.0000 0.5000 0.0000 1.0 Pd Pd3 4 0.0000 0.5000 0.2477 1.0 ]
6.756
0.064
0.265
0.64
Mattergen
Zr2Cu2Pb
data_[Zr4Cu4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8703] _cell_length_b [6.8703] _cell_length_c [4.0069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2Cu2Pb] _chemical_formula_sum '[Zr4 Cu4 Pb2]' _cell_volume [189.1285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1644 0.3356 0.5000 1.0 Cu Cu1 4 0.1237 0.6237 0.0000 1.0 Pb Pb2 2 0.0000 0.0000 0.0000 1.0 ]
9.074
0.068
0.3559
0.68
Mattergen
BaHfCuAs3
data_[Ba4Hf4Cu4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1957] _cell_length_b [15.8756] _cell_length_c [8.8100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaHfCuAs3] _chemical_formula_sum '[Ba4 Hf4 Cu4 As12]' _cell_volume [586.8200] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2442 0.2500 1.0 Hf Hf1 4 0.0000 0.0000 0.0000 1.0 Cu Cu2 4 0.0000 0.4773 0.2500 1.0 As As3 8 0.0000 0.3921 0.5956 1.0 As As4 4 0.0000 0.1008 0.7500 1.0 ]
6.838
0.029
0.2682
0.29
Mattergen
EuMgNi
data_[Eu3Mg3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4459] _cell_length_b [7.4459] _cell_length_c [4.1300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [EuMgNi] _chemical_formula_sum '[Eu3 Mg3 Ni3]' _cell_volume [198.2985] _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 [ Eu Eu0 3 0.0000 0.4151 0.5000 1.0 Mg Mg1 3 0.0000 0.7602 0.0000 1.0 Ni Ni2 2 0.3333 0.6667 0.0000 1.0 Ni Ni3 1 0.0000 0.0000 0.5000 1.0 ]
5.903
0.014
0.2315
0.14
Mattergen
Nd2DyMg3
data_[Nd2Dy1Mg3] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8496] _cell_length_b [3.8496] _cell_length_c [11.6005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2DyMg3] _chemical_formula_sum '[Nd2 Dy1 Mg3]' _cell_volume [171.9099] _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 0.5000 0.5000 0.1707 1.0 Dy Dy1 1 0.5000 0.5000 0.5000 1.0 Mg Mg2 2 0.0000 0.0000 0.3409 1.0 Mg Mg3 1 0.0000 0.0000 0.0000 1.0 ]
5.061
0.048
0.1985
0.48
Mattergen
InCuSn
data_[In2Cu2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.0246] _cell_length_b [4.1749] _cell_length_c [6.4600] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0808] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [InCuSn] _chemical_formula_sum '[In2 Cu2 Sn2]' _cell_volume [134.4773] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.8199 0.5000 0.0080 1.0 In In1 1 0.9582 0.5000 0.4663 1.0 Cu Cu2 1 0.4801 0.5000 0.6366 1.0 Cu Cu3 1 0.7784 0.0000 0.7077 1.0 Sn Sn4 1 0.2959 0.0000 0.8684 1.0 Sn Sn5 1 0.4159 0.0000 0.3500 1.0 ]
7.337
0.067
0.2878
0.67
Mattergen
La2ScAl
data_[La4Sc2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8201] _cell_length_b [5.4232] _cell_length_c [11.1748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [La2ScAl] _chemical_formula_sum '[La4 Sc2 Al2]' _cell_volume [231.5134] _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 0.0287 1.0 La La1 2 0.0000 0.5000 0.2412 1.0 Sc Sc2 2 0.0000 0.0000 0.4617 1.0 Al Al3 2 0.0000 0.5000 0.7684 1.0 ]
5.017
0.071
0.1968
0.71
Mattergen
Rb2Tl4HgBi3
data_[Rb2Tl4Hg1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.3713] _cell_length_b [5.3713] _cell_length_c [13.5152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Rb2Tl4HgBi3] _chemical_formula_sum '[Rb2 Tl4 Hg1 Bi3]' _cell_volume [389.9185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7473 1.0 Tl Tl1 2 0.0000 0.5000 0.3733 1.0 Tl Tl2 1 0.0000 0.0000 0.0000 1.0 Tl Tl3 1 0.5000 0.5000 0.0000 1.0 Hg Hg4 1 0.5000 0.5000 0.5000 1.0 Bi Bi5 2 0.0000 0.5000 0.1313 1.0 Bi Bi6 1 0.0000 0.0000 0.5000 1.0 ]
7.734
0.043
0.3034
0.43
Mattergen
LaPr4(YTm)2
data_[La2Pr8Y4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4667] _cell_length_b [5.1215] _cell_length_c [8.1972] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaPr4(YTm)2] _chemical_formula_sum '[La2 Pr8 Y4 Tm4]' _cell_volume [616.9843] _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 Pr Pr1 4 0.0550 0.5000 0.3307 1.0 Pr Pr2 4 0.2226 0.0000 0.3298 1.0 Y Y3 4 0.1120 0.0000 0.6677 1.0 Tm Tm4 4 0.1695 0.5000 0.9982 1.0 ]
6.557
0.029
0.2572
0.29
Mattergen
Li2BeSiO4
data_[Li4Be2Si2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [5.6578] _cell_length_b [5.3661] _cell_length_c [4.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Li2BeSiO4] _chemical_formula_sum '[Li4 Be2 Si2 O8]' _cell_volume [143.9806] _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 0.2490 0.6653 0.9904 1.0 Be Be1 2 0.0000 0.8462 0.5018 1.0 Si Si2 2 0.0000 0.1522 0.0006 1.0 O O3 4 0.2449 0.3055 0.9113 1.0 O O4 2 0.0000 0.1205 0.3472 1.0 O O5 2 0.0000 0.8763 0.8469 1.0 ]
2.652
0.037
0.104
0.37
Mattergen
Pr2Dy(HoTm2)3
data_[Pr4Dy2Ho6Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1319] _cell_length_b [10.6030] _cell_length_c [11.6684] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0090] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Dy(HoTm2)3] _chemical_formula_sum '[Pr4 Dy2 Ho6 Tm12]' _cell_volume [747.0980] _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 0.0000 0.3333 0.0000 1.0 Dy Dy1 2 0.0000 0.0000 0.0000 1.0 Ho Ho2 4 0.0000 0.1665 0.5000 1.0 Ho Ho3 2 0.0000 0.5000 0.5000 1.0 Tm Tm4 8 0.2489 0.3339 0.7464 1.0 Tm Tm5 4 0.2475 0.0000 0.7460 1.0 ]
8.68
0.032
0.3405
0.32
Mattergen
Dy3(Si2Pd)2
data_[Dy6Si8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4217] _cell_length_b [4.2330] _cell_length_c [8.2092] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1568] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy3(Si2Pd)2] _chemical_formula_sum '[Dy6 Si8 Pd4]' _cell_volume [346.0301] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1336 0.5000 0.6914 1.0 Dy Dy1 2 0.0000 0.0000 0.0000 1.0 Si Si2 4 0.0846 0.0000 0.4192 1.0 Si Si3 4 0.2229 0.5000 0.0622 1.0 Pd Pd4 4 0.1620 0.5000 0.3263 1.0 ]
7.8
0.039
0.306
0.39
Mattergen
ZrTiO4
data_[Zr4Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.0153] _cell_length_b [5.0153] _cell_length_c [10.6306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [ZrTiO4] _chemical_formula_sum '[Zr4 Ti4 O16]' _cell_volume [267.3931] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1.0 Ti Ti1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1831 0.2670 0.9145 1.0 ]
5.045
0.025
0.1979
0.25
Mattergen
LaNd2HoTl2
data_[La2Nd4Ho2Tl4] 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 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.2487] _cell_length_b [10.3154] _cell_length_c [6.9452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [LaNd2HoTl2] _chemical_formula_sum '[La2 Nd4 Ho2 Tl4]' _cell_volume [376.0300] _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 0.4560 0.9576 1.0 Nd Nd1 2 0.0000 0.1818 0.3328 1.0 Nd Nd2 2 0.5000 0.0466 0.0552 1.0 Ho Ho3 2 0.5000 0.3083 0.6780 1.0 Tl Tl4 2 0.0000 0.1411 0.7968 1.0 Tl Tl5 2 0.5000 0.3707 0.2252 1.0 ]
8.842
0.019
0.3468
0.19
Mattergen
SrLi4CdSn2
data_[Sr3Li12Cd3Sn6] 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 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7773] _cell_length_b [4.7773] _cell_length_c [27.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrLi4CdSn2] _chemical_formula_sum '[Sr3 Li12 Cd3 Sn6]' _cell_volume [534.8605] _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 Li Li1 6 0.0000 0.0000 0.1319 1.0 Li Li2 6 0.0000 0.0000 0.4031 1.0 Cd Cd3 3 -0.0000 -0.0000 0.5000 1.0 Sn Sn4 6 0.0000 0.0000 0.2471 1.0 ]
4.333
0.061
0.17
0.61
Mattergen
LiAlMoOs
data_[Li4Al4Mo4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0712] _cell_length_b [6.0712] _cell_length_c [6.0712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAlMoOs] _chemical_formula_sum '[Li4 Al4 Mo4 Os4]' _cell_volume [223.7827] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1.0 Al Al1 4 0.2500 0.2500 0.7500 1.0 Mo Mo2 4 0.2500 0.2500 0.2500 1.0 Os Os3 4 0.0000 0.0000 0.5000 1.0 ]
9.501
0.0
0.3727
0.0
Mattergen
Tb2Ni4As3Pt
data_[Tb2Ni4As3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0268] _cell_length_b [4.0268] _cell_length_c [10.0118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2Ni4As3Pt] _chemical_formula_sum '[Tb2 Ni4 As3 Pt1]' _cell_volume [162.3436] _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 0.0000 0.5000 0.7524 1.0 Ni Ni1 2 0.0000 0.5000 0.3553 1.0 Ni Ni2 1 0.0000 0.0000 0.0000 1.0 Ni Ni3 1 0.5000 0.5000 0.0000 1.0 As As4 2 0.0000 0.5000 0.1285 1.0 As As5 1 0.0000 0.0000 0.5000 1.0 Pt Pt6 1 0.5000 0.5000 0.5000 1.0 ]
9.947
0.057
0.3902
0.57
Mattergen
Er2ZnSi
data_[Er4Zn2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7245] _cell_length_b [4.0306] _cell_length_c [8.1886] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8861] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Er2ZnSi] _chemical_formula_sum '[Er4 Zn2 Si2]' _cell_volume [178.7649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.2158 0.2500 0.4306 1.0 Er Er1 2 0.2904 0.7500 0.0719 1.0 Zn Zn2 2 0.1418 0.2500 0.7873 1.0 Si Si3 2 0.3612 0.7500 0.7117 1.0 ]
7.952
0.035
0.3119
0.35
Mattergen
Zr2AlZn
data_[Zr4Al2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0042] _cell_length_b [8.1201] _cell_length_c [3.1286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zr2AlZn] _chemical_formula_sum '[Zr4 Al2 Zn2]' _cell_volume [152.5334] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.0000 1.0 Al Al1 2 0.0000 0.5000 0.5000 1.0 Zn Zn2 2 0.0000 0.0000 0.5000 1.0 ]
5.984
0.037
0.2347
0.37
Mattergen
NaCuSnTe2
data_[Na2Cu2Sn2Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.7709] _cell_length_b [4.9832] _cell_length_c [8.3724] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0747] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [NaCuSnTe2] _chemical_formula_sum '[Na2 Cu2 Sn2 Te4]' _cell_volume [302.5247] _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 0.2277 0.2500 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Sn Sn2 2 0.0000 0.3567 0.7500 1.0 Te Te3 4 0.2668 0.2772 0.5035 1.0 ]
5.055
0.063
0.1983
0.63
Mattergen
Sm2NbSi3Ir4
data_[Sm2Nb1Si3Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1466] _cell_length_b [4.1466] _cell_length_c [10.4430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2NbSi3Ir4] _chemical_formula_sum '[Sm2 Nb1 Si3 Ir4]' _cell_volume [179.5569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.7603 1.0 Nb Nb1 1 0.5000 0.5000 0.5000 1.0 Si Si2 2 0.0000 0.5000 0.1247 1.0 Si Si3 1 0.0000 0.0000 0.5000 1.0 Ir Ir4 2 0.0000 0.5000 0.3562 1.0 Ir Ir5 1 0.0000 0.0000 0.0000 1.0 Ir Ir6 1 0.5000 0.5000 0.0000 1.0 ]
11.53
0.005
0.4523
0.05
Mattergen
LiMg2TlO4
data_[Li1Mg2Tl1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.3230] _cell_length_b [3.1795] _cell_length_c [5.4092] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5963] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiMg2TlO4] _chemical_formula_sum '[Li1 Mg2 Tl1 O4]' _cell_volume [87.7348] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.0000 0.5000 1.0 Mg Mg1 1 0.0000 0.0000 0.0000 1.0 Mg Mg2 1 0.5000 0.5000 0.0000 1.0 Tl Tl3 1 0.0000 0.5000 0.5000 1.0 O O4 2 0.2335 0.5000 0.2272 1.0 O O5 2 0.2707 0.0000 0.7776 1.0 ]
6.131
0.089
0.2405
0.89
Mattergen
LiCe2Ga3Cu4
data_[Li1Ce2Ga3Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2644] _cell_length_b [4.2644] _cell_length_c [9.7219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiCe2Ga3Cu4] _chemical_formula_sum '[Li1 Ce2 Ga3 Cu4]' _cell_volume [176.7940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Ce Ce1 2 0.0000 0.5000 0.7593 1.0 Ga Ga2 2 0.0000 0.5000 0.1303 1.0 Ga Ga3 1 0.0000 0.0000 0.5000 1.0 Cu Cu4 2 0.0000 0.5000 0.3752 1.0 Cu Cu5 1 0.0000 0.0000 0.0000 1.0 Cu Cu6 1 0.5000 0.5000 0.0000 1.0 ]
7.049
0.043
0.2765
0.43
Mattergen
Eu2ZnGe3
data_[Eu8Zn4Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0221] _cell_length_b [8.4682] _cell_length_c [8.6171] _cell_angle_alpha [90.0000] _cell_angle_beta [121.4977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Eu2ZnGe3] _chemical_formula_sum '[Eu8 Zn4 Ge12]' _cell_volume [561.3498] _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 [ Eu Eu0 4 0.0000 0.2488 0.5000 1.0 Eu Eu1 4 0.2431 0.0000 0.0008 1.0 Zn Zn2 4 0.1907 0.5000 0.3318 1.0 Ge Ge3 8 0.0521 0.2531 0.1683 1.0 Ge Ge4 4 0.1996 0.0000 0.3371 1.0 ]
6.949
0.016
0.2726
0.16
Mattergen
NbTl2(IrO4)3
data_[Nb3Tl6Ir9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.1877] _cell_length_b [7.1877] _cell_length_c [18.1697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbTl2(IrO4)3] _chemical_formula_sum '[Nb3 Tl6 Ir9 O36]' _cell_volume [812.9415] _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 [ Nb Nb0 3 0.0000 0.0000 0.0000 1.0 Tl Tl1 6 0.0000 0.0000 0.3748 1.0 Ir Ir2 9 0.0000 0.5000 0.5000 1.0 O O3 18 0.0665 0.5332 0.6051 1.0 O O4 18 0.0702 0.5351 0.8520 1.0 ]
7.784
0.065
0.3053
0.65
Mattergen
Sr2HoSn3Pt4
data_[Sr2Ho1Sn3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 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 [4.6609] _cell_length_b [4.6609] _cell_length_c [11.2219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2HoSn3Pt4] _chemical_formula_sum '[Sr2 Ho1 Sn3 Pt4]' _cell_volume [243.7849] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7706 1.0 Ho Ho1 1 0.5000 0.5000 0.5000 1.0 Sn Sn2 2 0.0000 0.5000 0.1214 1.0 Sn Sn3 1 0.0000 0.0000 0.5000 1.0 Pt Pt4 2 0.0000 0.5000 0.3591 1.0 Pt Pt5 1 0.0000 0.0000 0.0000 1.0 Pt Pt6 1 0.5000 0.5000 0.0000 1.0 ]
10.058
0.047
0.3945
0.47
Mattergen
NdDy2Rh
data_[Nd4Dy8Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8114] _cell_length_b [12.2144] _cell_length_c [9.4622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdDy2Rh] _chemical_formula_sum '[Nd4 Dy8 Rh4]' _cell_volume [440.5019] _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 0.4258 0.2500 1.0 Dy Dy1 8 0.0000 0.1401 0.0687 1.0 Rh Rh2 4 0.0000 0.2601 0.7500 1.0 ]
8.627
0.04
0.3384
0.4
Mattergen
ZnCu(SiO3)2
data_[Zn4Cu4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1208] _cell_length_b [9.4968] _cell_length_c [5.3363] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6072] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ZnCu(SiO3)2] _chemical_formula_sum '[Zn4 Cu4 Si8 O24]' _cell_volume [469.9717] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.2328 0.2500 1.0 Si Si1 8 0.2014 0.4147 0.7383 1.0 Cu Cu2 4 0.0000 0.1121 0.7500 1.0 O O3 8 0.1201 0.0932 0.1315 1.0 O O4 8 0.1223 0.2645 0.6287 1.0 O O5 8 0.1527 0.4774 0.9750 1.0 ]
3.973
0.09
0.1558
0.9
Mattergen
Co4Ni4Ir
data_[Co8Ni8Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.5530] _cell_length_b [7.5530] _cell_length_c [3.5897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co4Ni4Ir] _chemical_formula_sum '[Co8 Ni8 Ir2]' _cell_volume [204.7821] _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 [ Co Co0 8 0.0000 0.3394 0.0000 1.0 Ni Ni1 8 0.1698 0.1698 0.5000 1.0 Ir Ir2 2 0.0000 0.0000 0.0000 1.0 ]
10.748
0.028
0.4216
0.28
Mattergen
KInS2
data_[K4In4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1600] _cell_length_b [9.5935] _cell_length_c [6.7096] _cell_angle_alpha [90.0000] _cell_angle_beta [125.5308] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KInS2] _chemical_formula_sum '[K4 In4 S8]' _cell_volume [479.8289] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.3903 0.2500 1.0 In In1 4 0.0000 0.0218 0.7500 1.0 S S2 8 0.1887 0.1254 0.1682 1.0 ]
3.018
0.041
0.1184
0.41
Mattergen
NdZnPO
data_[Nd6Zn6P6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0023] _cell_length_b [4.0023] _cell_length_c [31.2229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdZnPO] _chemical_formula_sum '[Nd6 Zn6 P6 O6]' _cell_volume [433.1312] _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 [ Nd Nd0 6 0.0000 0.0000 0.3813 1.0 Zn Zn1 6 0.0000 0.0000 0.1961 1.0 P P2 6 0.0000 0.0000 0.1142 1.0 O O3 6 0.0000 0.0000 0.3051 1.0 ]
5.903
0.0
0.2315
0.0
Mattergen
Na2HgF6
data_[Na4Hg2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9282] _cell_length_b [5.7555] _cell_length_c [10.1700] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7001] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2HgF6] _chemical_formula_sum '[Na4 Hg2 F12]' _cell_volume [301.4121] _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 0.1833 0.0465 0.7070 1.0 Hg Hg1 2 0.5000 0.0000 0.5000 1.0 F F2 4 0.1732 0.1890 0.4741 1.0 F F3 4 0.2084 0.7467 0.8646 1.0 F F4 4 0.4774 0.1527 0.3046 1.0 ]
3.973
0.007
0.1558
0.07
Mattergen
Na5Hg2Bi5
data_[Na10Hg4Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0357] _cell_length_b [5.3963] _cell_length_c [12.4128] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8877] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na5Hg2Bi5] _chemical_formula_sum '[Na10 Hg4 Bi10]' _cell_volume [791.6746] _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 0.1497 0.5000 0.0277 1.0 Na Na1 4 0.2398 0.5000 0.3813 1.0 Na Na2 2 0.0000 0.5000 0.5000 1.0 Hg Hg3 4 0.1179 0.0000 0.7994 1.0 Bi Bi4 4 0.0839 0.0000 0.3827 1.0 Bi Bi5 4 0.2331 0.0000 0.2032 1.0 Bi Bi6 2 0.0000 0.0000 0.0000 1.0 ]
6.549
0.086
0.2569
0.86
Mattergen
TbIn2Rh3
data_[Tb1In2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6860] _cell_length_b [4.6860] _cell_length_c [5.6986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TbIn2Rh3] _chemical_formula_sum '[Tb1 In2 Rh3]' _cell_volume [108.3690] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1.0 In In1 2 0.3333 0.6667 0.3271 1.0 Rh Rh2 2 0.3333 0.6667 0.8138 1.0 Rh Rh3 1 0.0000 0.0000 0.5000 1.0 ]
10.684
0.004
0.4191
0.04
Mattergen
TmIrPb
data_[Tm3Ir3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7733] _cell_length_b [7.7733] _cell_length_c [3.7401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TmIrPb] _chemical_formula_sum '[Tm3 Ir3 Pb3]' _cell_volume [195.7150] _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 0.4002 0.0000 1.0 Ir Ir1 2 0.3333 0.6667 0.5000 1.0 Ir Ir2 1 0.0000 0.0000 0.0000 1.0 Pb Pb3 3 0.0000 0.7301 0.5000 1.0 ]
14.466
0.075
0.5674
0.75
Mattergen
Tb2B5Ru3
data_[Tb4B10Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.3625] _cell_length_b [4.0310] _cell_length_c [8.1662] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4899] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Tb2B5Ru3] _chemical_formula_sum '[Tb4 B10 Ru6]' _cell_volume [274.2425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1707 0.2190 0.7596 1.0 B B1 4 0.0067 0.5110 0.1099 1.0 B B2 4 0.1421 0.2344 0.3085 1.0 B B3 2 0.0000 0.7305 0.5000 1.0 Ru Ru4 4 0.1291 0.7424 0.4011 1.0 Ru Ru5 2 0.0000 0.0221 0.0000 1.0 ]
8.176
0.058
0.3207
0.58
Mattergen
RbScCoSe3
data_[Rb4Sc4Co4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9087] _cell_length_b [15.5870] _cell_length_c [10.3354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbScCoSe3] _chemical_formula_sum '[Rb4 Sc4 Co4 Se12]' _cell_volume [629.6862] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2555 0.2500 1.0 Sc Sc1 4 0.0000 0.0000 0.0000 1.0 Co Co2 4 0.0000 0.4667 0.7500 1.0 Se Se3 8 0.0000 0.3844 0.5578 1.0 Se Se4 4 0.0000 0.0583 0.7500 1.0 ]
4.496
0.051
0.1764
0.51
Mattergen
KScRhCl6
data_[K2Sc2Rh2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.5965] _cell_length_b [10.9366] _cell_length_c [7.1448] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [KScRhCl6] _chemical_formula_sum '[K2 Sc2 Rh2 Cl12]' _cell_volume [514.9163] _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 0.9911 0.0000 1.0 Sc Sc1 2 0.0000 0.3242 0.5000 1.0 Rh Rh2 2 0.0000 0.6658 0.5000 1.0 Cl Cl3 4 0.1343 0.5057 0.6936 1.0 Cl Cl4 4 0.1745 0.1864 0.7227 1.0 Cl Cl5 4 0.1781 0.8174 0.6861 1.0 ]
2.578
0.087
0.1011
0.87
Mattergen
Na2Sn2Cl7
data_[Na4Sn4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [8.8941] _cell_length_b [11.6227] _cell_length_c [7.6992] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8266] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Sn2Cl7] _chemical_formula_sum '[Na4 Sn4 Cl14]' _cell_volume [794.9255] _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 0.3149 0.0000 1.0 Sn Sn1 4 0.2257 0.5000 0.6235 1.0 Cl Cl2 8 0.2239 0.1696 0.1769 1.0 Cl Cl3 4 0.0543 0.5000 0.2553 1.0 Cl Cl4 2 0.0000 0.0000 0.5000 1.0 ]
2.221
0.088
0.0871
0.88
Mattergen
Pr2ErPd2
data_[Pr8Er4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1102] _cell_length_b [4.0178] _cell_length_c [11.4913] _cell_angle_alpha [90.0000] _cell_angle_beta [119.0648] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2ErPd2] _chemical_formula_sum '[Pr8 Er4 Pd8]' _cell_volume [529.0690] _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 0.0445 0.5000 0.6956 1.0 Pr Pr1 4 0.1704 0.5000 0.0777 1.0 Er Er2 4 0.2052 0.0000 0.3592 1.0 Pd Pd3 4 0.0124 0.0000 0.8799 1.0 Pd Pd4 4 0.1240 0.0000 0.5526 1.0 ]
8.31
0.029
0.326
0.29
Mattergen
Cs2YbH4
data_[Cs4Yb2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6156] _cell_length_b [4.6156] _cell_length_c [15.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2YbH4] _chemical_formula_sum '[Cs4 Yb2 H8]' _cell_volume [330.2105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3534 1.0 Yb Yb1 2 0.0000 0.0000 0.0000 1.0 H H2 4 0.0000 0.0000 0.1497 1.0 H H3 4 0.0000 0.5000 0.0000 1.0 ]
4.454
0.027
0.1747
0.27
Mattergen
KBaTaS4
data_[K2Ba2Ta2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3319] _cell_length_b [7.0113] _cell_length_c [9.0355] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2429] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KBaTaS4] _chemical_formula_sum '[K2 Ba2 Ta2 S8]' _cell_volume [445.9355] _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 0.2802 0.7500 0.0662 1.0 Ba Ba1 2 0.2305 0.7500 0.5528 1.0 Ta Ta2 2 0.2149 0.2500 0.2995 1.0 S S3 4 0.0144 0.5058 0.2542 1.0 S S4 2 0.3825 0.2500 0.5543 1.0 S S5 2 0.4157 0.2500 0.1466 1.0 ]
3.617
0.0
0.1419
0.0
Mattergen
La8Pt3RhCl4
data_[La24Pt9Rh3Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5144] _cell_length_b [8.5144] _cell_length_c [22.8761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Pt3RhCl4] _chemical_formula_sum '[La24 Pt9 Rh3 Cl12]' _cell_volume [1436.2138] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0048 0.5024 0.2350 1.0 La La1 6 0.0000 0.0000 0.2349 1.0 Pt Pt2 9 0.0000 0.5000 0.5000 1.0 Rh Rh3 3 -0.0000 -0.0000 0.5000 1.0 Cl Cl4 9 0.0000 0.5000 0.0000 1.0 Cl Cl5 3 0.0000 0.0000 0.0000 1.0 ]
6.733
0.001
0.2641
0.01
Mattergen
Ba2BiPd2
data_[Ba8Bi4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.8146] _cell_length_b [6.2445] _cell_length_c [8.9918] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9142] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba2BiPd2] _chemical_formula_sum '[Ba8 Bi4 Pd8]' _cell_volume [589.4120] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1480 0.3506 0.6484 1.0 Bi Bi1 4 0.0000 0.1487 0.2500 1.0 Pd Pd2 8 0.1375 0.1335 0.9926 1.0 ]
7.849
0.043
0.3079
0.43
Mattergen
Y5Cd4Hg
data_[Y5Cd4Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7817] _cell_length_b [3.7817] _cell_length_c [18.5039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y5Cd4Hg] _chemical_formula_sum '[Y5 Cd4 Hg1]' _cell_volume [264.6337] _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 0.5000 0.5000 0.0985 1.0 Y Y1 2 0.5000 0.5000 0.2991 1.0 Y Y2 1 0.5000 0.5000 0.5000 1.0 Cd Cd3 2 0.0000 0.0000 0.2006 1.0 Cd Cd4 2 0.0000 0.0000 0.3996 1.0 Hg Hg5 1 0.0000 0.0000 0.0000 1.0 ]
6.869
0.003
0.2694
0.03
Mattergen
Pr2Zn3Ga4Cu
data_[Pr2Zn3Ga4Cu1] 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 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3023] _cell_length_b [4.3023] _cell_length_c [10.4432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2Zn3Ga4Cu] _chemical_formula_sum '[Pr2 Zn3 Ga4 Cu1]' _cell_volume [193.3038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7457 1.0 Zn Zn1 2 0.0000 0.5000 0.1386 1.0 Zn Zn2 1 0.0000 0.0000 0.5000 1.0 Ga Ga3 2 0.0000 0.5000 0.3741 1.0 Ga Ga4 1 0.0000 0.0000 0.0000 1.0 Ga Ga5 1 0.5000 0.5000 0.0000 1.0 Cu Cu6 1 0.5000 0.5000 0.5000 1.0 ]
7.048
0.0
0.2765
0.0
Mattergen
Tm3(GaCo)4
data_[Tm6Ga8Co8] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.2223] _cell_length_b [7.2223] _cell_length_c [7.2223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Tm3(GaCo)4] _chemical_formula_sum '[Tm6 Ga8 Co8]' _cell_volume [376.7249] _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 6 0.0000 0.0000 0.5000 1.0 Ga Ga1 8 0.1986 0.1986 0.1986 1.0 Co Co2 8 0.1196 0.1196 0.8804 1.0 ]
9.005
0.032
0.3532
0.32
Mattergen
EuAl3Cd
data_[Eu2Al6Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4639] _cell_length_b [4.4639] _cell_length_c [11.6191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [EuAl3Cd] _chemical_formula_sum '[Eu2 Al6 Cd2]' _cell_volume [231.5261] _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 [ Eu Eu0 2 0.0000 0.5000 0.2500 1.0 Al Al1 4 0.0000 0.5000 0.6393 1.0 Al Al2 2 0.0000 0.0000 0.5000 1.0 Cd Cd3 2 0.0000 0.0000 0.0000 1.0 ]
4.953
0.014
0.1943
0.14
Mattergen
NdHo2(TmBi2)3
data_[Nd2Ho4Tm6Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4313] _cell_length_b [4.4777] _cell_length_c [8.9753] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3279] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdHo2(TmBi2)3] _chemical_formula_sum '[Nd2 Ho4 Tm6 Bi12]' _cell_volume [759.8943] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.0000 1.0 Ho Ho1 4 0.1673 0.0000 0.3337 1.0 Tm Tm2 4 0.1652 0.0000 0.8323 1.0 Tm Tm3 2 0.0000 0.5000 0.5000 1.0 Bi Bi4 4 0.0003 0.0000 0.2585 1.0 Bi Bi5 4 0.1661 0.5000 0.5842 1.0 Bi Bi6 4 0.1701 0.5000 0.0835 1.0 ]
9.767
0.004
0.3831
0.04
Mattergen
TbYAs2
data_[Tb3Y3As6] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1391] _cell_length_b [4.1391] _cell_length_c [20.2251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbYAs2] _chemical_formula_sum '[Tb3 Y3 As6]' _cell_volume [300.0823] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0000 1.0 Y Y1 3 -0.0000 -0.0000 0.5000 1.0 As As2 6 0.0000 0.0000 0.2498 1.0 ]
6.602
0.001
0.259
0.01
Mattergen
Sm2Dy2ErTm
data_[Sm4Dy4Er2Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.9296] _cell_length_b [5.6346] _cell_length_c [9.7180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Sm2Dy2ErTm] _chemical_formula_sum '[Sm4 Dy4 Er2 Tm2]' _cell_volume [379.4478] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1.0 Sm Sm1 2 0.2500 0.0000 0.1778 1.0 Dy Dy2 2 0.2500 0.0000 0.8384 1.0 Dy Dy3 2 0.2500 0.5000 0.3306 1.0 Er Er4 2 0.2500 0.5000 0.6584 1.0 Tm Tm5 2 0.0000 0.0000 0.5000 1.0 ]
8.419
0.096
0.3302
0.96
Mattergen
Pr2Ga6Ru
data_[Pr2Ga6Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0803] _cell_length_b [6.0803] _cell_length_c [5.6205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr2Ga6Ru] _chemical_formula_sum '[Pr2 Ga6 Ru1]' _cell_volume [179.9533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.3333 0.6667 0.8117 1.0 Ga Ga1 6 0.1719 0.3437 0.3152 1.0 Ru Ru2 1 0.0000 0.0000 0.0000 1.0 ]
7.393
0.076
0.29
0.76
Mattergen
Er5Rh4Au
data_[Er5Rh4Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4206] _cell_length_b [3.4206] _cell_length_c [17.1851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er5Rh4Au] _chemical_formula_sum '[Er5 Rh4 Au1]' _cell_volume [201.0767] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.5000 0.5000 0.1096 1.0 Er Er1 2 0.5000 0.5000 0.3051 1.0 Er Er2 1 0.5000 0.5000 0.5000 1.0 Rh Rh3 2 0.0000 0.0000 0.2064 1.0 Rh Rh4 2 0.0000 0.0000 0.4024 1.0 Au Au5 1 0.0000 0.0000 0.0000 1.0 ]
11.932
0.021
0.468
0.21
Mattergen
Y2Ga3GePd4
data_[Y2Ga3Ge1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1857] _cell_length_b [4.1857] _cell_length_c [10.7323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2Ga3GePd4] _chemical_formula_sum '[Y2 Ga3 Ge1 Pd4]' _cell_volume [188.0352] _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 0.7406 1.0 Ga Ga1 2 0.0000 0.5000 0.1335 1.0 Ga Ga2 1 0.0000 0.0000 0.5000 1.0 Ge Ge3 1 0.5000 0.5000 0.5000 1.0 Pd Pd4 2 0.0000 0.5000 0.3635 1.0 Pd Pd5 1 0.0000 0.0000 0.0000 1.0 Pd Pd6 1 0.5000 0.5000 0.0000 1.0 ]
7.818
0.067
0.3067
0.67
Mattergen
Er6CuTe2
data_[Er6Cu1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.3624] _cell_length_b [8.3624] _cell_length_c [3.8976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Er6CuTe2] _chemical_formula_sum '[Er6 Cu1 Te2]' _cell_volume [236.0402] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.4020 0.0000 1.0 Er Er1 3 0.0000 0.7570 0.5000 1.0 Cu Cu2 1 0.0000 0.0000 0.0000 1.0 Te Te3 2 0.3333 0.6667 0.5000 1.0 ]
9.302
0.002
0.3649
0.02
Mattergen
Na2Mn(NbSe3)2
data_[Na4Mn2Nb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5191] _cell_length_b [11.1129] _cell_length_c [7.4460] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9490] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Mn(NbSe3)2] _chemical_formula_sum '[Na4 Mn2 Nb4 Se12]' _cell_volume [523.5241] _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 0.1807 0.0000 1.0 Mn Mn1 2 0.0000 0.0000 0.5000 1.0 Nb Nb2 4 0.0000 0.3643 0.5000 1.0 Se Se3 8 0.2200 0.1711 0.6959 1.0 Se Se4 4 0.2341 0.5000 0.7406 1.0 ]
4.824
0.065
0.1892
0.65
Mattergen
Li3La(DyTe3)2
data_[Li6La2Dy4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6476] _cell_length_b [13.2493] _cell_length_c [7.5069] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8623] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3La(DyTe3)2] _chemical_formula_sum '[Li6 La2 Dy4 Te12]' _cell_volume [715.3842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1664 0.5000 1.0 Li Li1 2 0.0000 0.5000 0.5000 1.0 La La2 2 0.0000 0.0000 0.0000 1.0 Dy Dy3 4 0.0000 0.3333 0.0000 1.0 Te Te4 8 0.2419 0.6724 0.7426 1.0 Te Te5 4 0.2417 0.5000 0.2591 1.0 ]
5.804
0.015
0.2277
0.15
Mattergen
CaPr2HoBi4
data_[Ca1Pr2Ho1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9280] _cell_length_b [4.5684] _cell_length_c [8.0191] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4742] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaPr2HoBi4] _chemical_formula_sum '[Ca1 Pr2 Ho1 Bi4]' _cell_volume [273.8242] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 Pr Pr1 1 0.5000 0.0000 0.5000 1.0 Pr Pr2 1 0.5000 0.5000 0.0000 1.0 Ho Ho3 1 0.0000 0.5000 0.5000 1.0 Bi Bi4 2 0.2409 0.0000 0.7429 1.0 Bi Bi5 2 0.2450 0.5000 0.2537 1.0 ]
8.021
0.046
0.3146
0.46
Mattergen
Ca2C2Cl
data_[Ca8C8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.2475] _cell_length_b [4.1846] _cell_length_c [6.9506] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ca2C2Cl] _chemical_formula_sum '[Ca8 C8 Cl4]' _cell_volume [399.8572] _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 0.1492 0.3249 0.1307 1.0 C C1 8 0.2244 0.1388 0.5266 1.0 Cl Cl2 4 0.0000 0.3101 0.7500 1.0 ]
2.319
0.07
0.091
0.7
Mattergen
Ho8Te4C3N
data_[Ho24Te12C9N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5962] _cell_length_b [7.5962] _cell_length_c [20.8155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho8Te4C3N] _chemical_formula_sum '[Ho24 Te12 C9 N3]' _cell_volume [1040.1927] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 18 0.0014 0.5007 0.7713 1.0 Ho Ho1 6 0.0000 0.0000 0.2297 1.0 Te Te2 9 0.0000 0.5000 0.0000 1.0 Te Te3 3 0.0000 0.0000 0.0000 1.0 C C4 9 0.0000 0.5000 0.5000 1.0 N N5 3 -0.0000 -0.0000 0.5000 1.0 ]
9.003
0.072
0.3531
0.72
Mattergen
TmPRh
data_[Tm4P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [3.9045] _cell_length_b [3.9045] _cell_length_c [14.3629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [TmPRh] _chemical_formula_sum '[Tm4 P4 Rh4]' _cell_volume [218.9600] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.7510 1.0 P P1 4 0.0000 0.0000 0.3276 1.0 Rh Rh2 4 0.0000 0.0000 0.1648 1.0 ]
9.186
0.022
0.3603
0.22
Mattergen
Rb(Tl2Sb)2
data_[Rb2Tl8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1119] _cell_length_b [19.2053] _cell_length_c [5.1121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Rb(Tl2Sb)2] _chemical_formula_sum '[Rb2 Tl8 Sb4]' _cell_volume [501.8862] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1.0 Tl Tl1 4 0.0000 0.1811 0.5000 1.0 Tl Tl2 4 0.0000 0.3192 0.0000 1.0 Sb Sb3 4 0.0000 0.4239 0.5000 1.0 ]
7.587
0.007
0.2976
0.07
Mattergen
NaTaO2
data_[Na2Ta2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9699] _cell_length_b [2.9699] _cell_length_c [11.7205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaTaO2] _chemical_formula_sum '[Na2 Ta2 O4]' _cell_volume [89.5276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1.0 Ta Ta1 2 0.3333 0.6667 0.2500 1.0 O O2 4 0.3333 0.6667 0.8629 1.0 ]
8.752
0.031
0.3433
0.31
Mattergen
TaRh3
data_[Ta4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9188] _cell_length_b [3.9188] _cell_length_c [15.5730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TaRh3] _chemical_formula_sum '[Ta4 Rh12]' _cell_volume [239.1492] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.3735 1.0 Rh Rh1 4 0.0000 0.0000 0.1236 1.0 Rh Rh2 4 0.0000 0.5000 0.0000 1.0 Rh Rh3 4 0.0000 0.5000 0.2500 1.0 ]
13.6
0.053
0.5335
0.53
Mattergen
CaGa2Au3
data_[Ca2Ga4Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6195] _cell_length_b [4.6195] _cell_length_c [12.7332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaGa2Au3] _chemical_formula_sum '[Ca2 Ga4 Au6]' _cell_volume [235.3234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.2500 1.0 Ga Ga1 4 0.3333 0.6667 0.0942 1.0 Au Au2 4 0.3333 0.6667 0.8708 1.0 Au Au3 2 0.0000 0.0000 0.0000 1.0 ]
10.873
0.046
0.4265
0.46
Mattergen
CuAu
data_[Cu2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.8217] _cell_length_b [2.8217] _cell_length_c [8.9540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CuAu] _chemical_formula_sum '[Cu2 Au2]' _cell_volume [61.7395] _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 2 0.3333 0.6667 0.6071 1.0 Au Au1 2 0.3333 0.6667 0.1469 1.0 ]
14.013
0.1
0.5497
1.0
Mattergen
CsH3O2
data_[Cs4H12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3887] _cell_length_b [11.8478] _cell_length_c [6.4203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [CsH3O2] _chemical_formula_sum '[Cs4 H12 O8]' _cell_volume [333.8333] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1544 0.7767 1.0 H H1 8 0.1891 0.1042 0.3033 1.0 H H2 4 0.0000 0.4857 0.9997 1.0 O O3 4 0.0000 0.1516 0.2683 1.0 O O4 4 0.0000 0.4638 0.8527 1.0 ]
3.341
0.0
0.1311
0.0
Mattergen
NdY2ZrP4
data_[Nd1Y2Zr1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8892] _cell_length_b [3.9747] _cell_length_c [6.9070] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2736] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdY2ZrP4] _chemical_formula_sum '[Nd1 Y2 Zr1 P4]' _cell_volume [178.5314] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.5000 0.5000 1.0 Y Y1 1 0.5000 0.0000 0.5000 1.0 Y Y2 1 0.5000 0.5000 0.0000 1.0 Zr Zr3 1 0.0000 0.0000 0.0000 1.0 P P4 2 0.2415 0.5000 0.2353 1.0 P P5 2 0.2497 0.0000 0.7630 1.0 ]
4.996
0.03
0.196
0.3
Mattergen
MgSnMoO6
data_[Mg2Sn2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.7851] _cell_length_b [4.7851] _cell_length_c [9.3179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [MgSnMoO6] _chemical_formula_sum '[Mg2 Sn2 Mo2 O12]' _cell_volume [213.3553] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3352 1.0 Sn Sn1 2 0.0000 0.0000 0.6646 1.0 Mo Mo2 2 0.0000 0.0000 0.0028 1.0 O O3 4 0.1893 0.8107 0.8429 1.0 O O4 4 0.1929 0.8071 0.1538 1.0 O O5 4 0.2089 0.7911 0.5020 1.0 ]
5.214
0.098
0.2045
0.98
Mattergen
NaDyAgCl5
data_[Na4Dy4Ag4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.8562] _cell_length_b [13.1128] _cell_length_c [9.8173] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9160] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaDyAgCl5] _chemical_formula_sum '[Na4 Dy4 Ag4 Cl20]' _cell_volume [950.8583] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.4255 0.2500 1.0 Dy Dy1 4 0.0000 0.0000 0.0000 1.0 Ag Ag2 4 0.0000 0.2862 0.7500 1.0 Cl Cl3 8 0.1700 0.1657 0.6304 1.0 Cl Cl4 8 0.1731 0.4203 0.9515 1.0 Cl Cl5 4 0.0000 0.0803 0.2500 1.0 ]
3.288
0.02
0.129
0.2
Mattergen
Ho2TlCd
data_[Ho2Tl1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7620] _cell_length_b [3.7620] _cell_length_c [7.4633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho2TlCd] _chemical_formula_sum '[Ho2 Tl1 Cd1]' _cell_volume [105.6246] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.2540 1.0 Tl Tl1 1 0.5000 0.5000 0.0000 1.0 Cd Cd2 1 0.5000 0.5000 0.5000 1.0 ]
10.166
0.006
0.3988
0.06
Mattergen
Cd7Hg6
data_[Cd21Hg18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [5.8236] _cell_length_b [5.8236] _cell_length_c [34.0706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cd7Hg6] _chemical_formula_sum '[Cd21 Hg18]' _cell_volume [1000.6751] _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 [ Cd Cd0 18 0.0018 0.5009 0.9125 1.0 Cd Cd1 3 -0.0000 -0.0000 0.5000 1.0 Hg Hg2 6 0.0000 0.0000 0.0440 1.0 Hg Hg3 6 0.0000 0.0000 0.1520 1.0 Hg Hg4 6 0.0000 0.0000 0.3342 1.0 ]
9.909
0.071
0.3887
0.71
Mattergen
Na4Ho3AsS8
data_[Na12Ho9As3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8531] _cell_length_b [7.8531] _cell_length_c [19.9977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Ho3AsS8] _chemical_formula_sum '[Na12 Ho9 As3 S24]' _cell_volume [1068.0661] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.0000 1.0 Na Na1 3 0.0000 0.0000 0.0000 1.0 Ho Ho2 9 0.0000 0.5000 0.5000 1.0 As As3 3 -0.0000 -0.0000 0.5000 1.0 S S4 18 0.0107 0.5053 0.2404 1.0 S S5 6 0.0000 0.0000 0.2423 1.0 ]
4.283
0.031
0.168
0.31
Mattergen
La4SiCBr2
data_[La4Si1C1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1979] _cell_length_b [4.1256] _cell_length_c [7.9842] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5596] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4SiCBr2] _chemical_formula_sum '[La4 Si1 C1 Br2]' _cell_volume [226.0493] _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 0.2616 0.5000 0.2001 1.0 La La1 2 0.2920 0.0000 0.8108 1.0 Si Si2 1 0.0000 0.0000 0.0000 1.0 C C3 1 0.5000 0.5000 0.0000 1.0 Br Br4 1 0.0000 0.5000 0.5000 1.0 Br Br5 1 0.5000 0.0000 0.5000 1.0 ]
5.55
0.044
0.2177
0.44
Mattergen
Ba2MgRuO6
data_[Ba8Mg4Ru4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1606] _cell_length_b [8.1606] _cell_length_c [8.1606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2MgRuO6] _chemical_formula_sum '[Ba8 Mg4 Ru4 O24]' _cell_volume [543.4498] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1.0 Mg Mg1 4 0.0000 0.0000 0.5000 1.0 Ru Ru2 4 0.0000 0.0000 0.0000 1.0 O O3 24 0.0000 0.0000 0.2400 1.0 ]
6.063
0.0
0.2378
0.0
Mattergen
Er2Ag3Sn
data_[Er16Ag24Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.7988] _cell_length_b [9.5578] _cell_length_c [16.7031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Er2Ag3Sn] _chemical_formula_sum '[Er16 Ag24 Sn8]' _cell_volume [1085.3847] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2432 0.0000 0.0000 1.0 Er Er1 8 0.2500 0.2500 0.2500 1.0 Ag Ag2 16 0.0000 0.2482 0.0825 1.0 Ag Ag3 8 0.0000 0.0000 0.1665 1.0 Sn Sn4 8 0.0000 0.0000 0.3347 1.0 ]
9.508
0.082
0.373
0.82
Mattergen
Ce2P3Ir4Au
data_[Ce2P3Ir4Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0003] _cell_length_b [4.0003] _cell_length_c [10.9514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2P3Ir4Au] _chemical_formula_sum '[Ce2 P3 Ir4 Au1]' _cell_volume [175.2465] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.7514 1.0 P P1 2 0.0000 0.5000 0.1226 1.0 P P2 1 0.0000 0.0000 0.5000 1.0 Ir Ir3 2 0.0000 0.5000 0.3275 1.0 Ir Ir4 1 0.0000 0.0000 0.0000 1.0 Ir Ir5 1 0.5000 0.5000 0.0000 1.0 Au Au6 1 0.5000 0.5000 0.5000 1.0 ]
12.688
0.093
0.4977
0.93
Mattergen
Pr2Y3Ho6In
data_[Pr4Y6Ho12In2] 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 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1194] _cell_length_b [10.6075] _cell_length_c [11.7742] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9395] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Y3Ho6In] _chemical_formula_sum '[Pr4 Y6 Ho12 In2]' _cell_volume [752.8067] _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 0.0000 0.3335 0.0000 1.0 Y Y1 4 0.0000 0.1665 0.5000 1.0 Y Y2 2 0.0000 0.5000 0.5000 1.0 Ho Ho3 8 0.2466 0.1634 0.2495 1.0 Ho Ho4 4 0.2441 0.0000 0.7495 1.0 In In5 2 0.0000 0.0000 0.0000 1.0 ]
7.292
0.052
0.286
0.52
Mattergen
Rb3(SnTe2)2
data_[Rb12Sn8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.3973] _cell_length_b [12.5254] _cell_length_c [9.5665] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4506] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb3(SnTe2)2] _chemical_formula_sum '[Rb12 Sn8 Te16]' _cell_volume [1706.4099] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1455 0.1238 0.1375 1.0 Rb Rb1 4 0.0000 0.3766 0.7500 1.0 Sn Sn2 8 0.1901 0.3771 0.4110 1.0 Te Te3 8 0.1096 0.1759 0.5207 1.0 Te Te4 8 0.1685 0.4431 0.1013 1.0 ]
3.909
0.011
0.1533
0.11
Mattergen
Na5SrTl7
data_[Na10Sr2Tl14] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.4331] _cell_length_b [11.0265] _cell_length_c [11.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Na5SrTl7] _chemical_formula_sum '[Na10 Sr2 Tl14]' _cell_volume [784.5800] _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 8 0.2462 0.2523 0.2505 1.0 Na Na1 2 0.0000 0.5000 0.7278 1.0 Sr Sr2 2 0.0000 0.0000 0.9855 1.0 Tl Tl3 4 0.0000 0.2981 0.5042 1.0 Tl Tl4 4 0.0000 0.3516 0.9998 1.0 Tl Tl5 2 0.0000 0.0000 0.3567 1.0 Tl Tl6 2 0.0000 0.0000 0.6421 1.0 Tl Tl7 2 0.0000 0.5000 0.2779 1.0 ]
6.913
0.057
0.2712
0.57
Mattergen
ErSe2
data_[Er2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0487] _cell_length_b [4.0487] _cell_length_c [8.2822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ErSe2] _chemical_formula_sum '[Er2 Se4]' _cell_volume [135.7609] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.5000 0.7261 1.0 Se Se1 2 0.0000 0.0000 0.0000 1.0 Se Se2 2 0.0000 0.5000 0.3704 1.0 ]
7.955
0.042
0.312
0.42
Mattergen
Cs3Au2Br7
data_[Cs6Au4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6081] _cell_length_b [27.7292] _cell_length_c [5.4810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cs3Au2Br7] _chemical_formula_sum '[Cs6 Au4 Br14]' _cell_volume [852.3514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.3183 0.5000 1.0 Cs Cs1 2 0.0000 0.5000 0.5000 1.0 Au Au2 4 0.0000 0.0971 0.0000 1.0 Br Br3 4 0.0000 0.0943 0.5000 1.0 Br Br4 4 0.0000 0.1936 0.0000 1.0 Br Br5 4 0.0000 0.4062 0.0000 1.0 Br Br6 2 0.0000 0.0000 0.0000 1.0 ]
5.268
0.055
0.2066
0.55
Mattergen
NdDy4Er3
data_[Nd2Dy8Er6] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.2362] _cell_length_b [7.2590] _cell_length_c [6.2819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [NdDy4Er3] _chemical_formula_sum '[Nd2 Dy8 Er6]' _cell_volume [512.3726] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.3744 0.1476 1.0 Dy Dy1 4 0.2479 0.8754 0.4813 1.0 Dy Dy2 2 0.0000 0.1249 0.6492 1.0 Dy Dy3 2 0.0000 0.8752 0.1465 1.0 Er Er4 4 0.2500 0.6253 0.9809 1.0 Er Er5 2 0.0000 0.6250 0.6476 1.0 ]
8.4
0.015
0.3295
0.15
Mattergen
NaCe(SiO3)2
data_[Na4Ce4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4163] _cell_length_b [10.3472] _cell_length_c [5.3098] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3725] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaCe(SiO3)2] _chemical_formula_sum '[Na4 Ce4 Si8 O24]' _cell_volume [556.7717] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1506 0.2500 1.0 Ce Ce1 4 0.0000 0.3762 0.7500 1.0 Si Si2 8 0.2093 0.0809 0.7501 1.0 O O3 8 0.1299 0.4224 0.1721 1.0 O O4 8 0.1366 0.2171 0.6675 1.0 O O5 8 0.1539 0.0209 0.0004 1.0 ]
3.761
0.03
0.1475
0.3
Mattergen
DyAl(ZnPt2)2
data_[Dy3Al3Zn6Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3821] _cell_length_b [4.3821] _cell_length_c [24.2449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyAl(ZnPt2)2] _chemical_formula_sum '[Dy3 Al3 Zn6 Pt12]' _cell_volume [403.1998] _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 [ Dy Dy0 3 0.0000 0.0000 0.0000 1.0 Al Al1 3 -0.0000 -0.0000 0.5000 1.0 Zn Zn2 6 0.0000 0.0000 0.2485 1.0 Pt Pt3 6 0.0000 0.0000 0.1322 1.0 Pt Pt4 6 0.0000 0.0000 0.3983 1.0 ]
13.599
0.048
0.5334
0.48
Mattergen
Ca(BrO3)2
data_[Ca4Br8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6393] _cell_length_b [8.7076] _cell_length_c [7.4294] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ca(BrO3)2] _chemical_formula_sum '[Ca4 Br8 O24]' _cell_volume [599.0197] _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 0.1376 0.2500 1.0 Br Br1 8 0.1847 0.4455 0.2522 1.0 O O2 8 0.1309 0.0488 0.6301 1.0 O O3 8 0.1321 0.2922 0.0960 1.0 O O4 8 0.1548 0.3799 0.4436 1.0 ]
3.281
0.0
0.1287
0.0
Mattergen
CsZnAgCl4
data_[Cs2Zn2Ag2Cl8] 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 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4994] _cell_length_b [7.4437] _cell_length_c [9.3785] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsZnAgCl4] _chemical_formula_sum '[Cs2 Zn2 Ag2 Cl8]' _cell_volume [433.1164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2814 0.2500 0.0808 1.0 Zn Zn1 2 0.2053 0.7500 0.3129 1.0 Ag Ag2 2 0.1514 0.2500 0.5131 1.0 Cl Cl3 4 0.0338 0.0110 0.7042 1.0 Cl Cl4 2 0.3072 0.7500 0.1008 1.0 Cl Cl5 2 0.4735 0.7500 0.5308 1.0 ]
3.435
0.013
0.1347
0.13
Mattergen
DyYTm
data_[Dy4Y4Tm4] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0015] _cell_length_b [15.0090] _cell_length_c [4.9972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyYTm] _chemical_formula_sum '[Dy4 Y4 Tm4]' _cell_volume [375.1302] _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 [ Dy Dy0 4 0.0000 0.0843 0.2500 1.0 Y Y1 4 0.0000 0.4156 0.2500 1.0 Tm Tm2 4 0.0000 0.2500 0.7500 1.0 ]
7.443
0.031
0.292
0.31
Mattergen
Na2Ca2Ag15
data_[Na6Ca6Ag45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.7566] _cell_length_b [9.7566] _cell_length_c [14.4589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2Ca2Ag15] _chemical_formula_sum '[Na6 Ca6 Ag45]' _cell_volume [1191.9709] _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 6 0.0000 0.0000 0.0981 1.0 Ca Ca1 6 0.0000 0.0000 0.3519 1.0 Ag Ag2 18 0.0000 0.3143 0.0000 1.0 Ag Ag3 18 0.0060 0.5030 0.1570 1.0 Ag Ag4 9 0.0000 0.5000 0.5000 1.0 ]
7.289
0.025
0.2859
0.25
Mattergen
HoTm7
data_[Ho4Tm28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.8621] _cell_length_b [9.8621] _cell_length_c [9.8621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoTm7] _chemical_formula_sum '[Ho4 Tm28]' _cell_volume [959.2091] _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 0.0000 0.0000 0.0000 1.0 Tm Tm1 24 0.0000 0.2500 0.2500 1.0 Tm Tm2 4 0.0000 0.0000 0.5000 1.0 ]
9.331
0.028
0.366
0.28
Mattergen
CdHg2
data_[Cd4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0461] _cell_length_b [3.3039] _cell_length_c [7.1199] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9153] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdHg2] _chemical_formula_sum '[Cd4 Hg8]' _cell_volume [310.6585] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0321 0.5000 0.3123 1.0 Hg Hg1 4 0.1285 0.0000 0.0333 1.0 Hg Hg2 4 0.1909 0.0000 0.6463 1.0 ]
10.981
0.037
0.4307
0.37
Mattergen
CrRuRh3
data_[Cr4Ru4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6104] _cell_length_b [2.7089] _cell_length_c [8.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0861] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrRuRh3] _chemical_formula_sum '[Cr4 Ru4 Rh12]' _cell_volume [275.7400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0489 0.0000 0.1560 1.0 Ru Ru1 4 0.0474 0.5000 0.6554 1.0 Rh Rh2 4 0.1372 0.5000 0.9535 1.0 Rh Rh3 4 0.1468 0.0000 0.4469 1.0 Rh Rh4 4 0.2469 0.5000 0.2451 1.0 ]
11.124
0.085
0.4363
0.85
Mattergen
Sr2HgBi
data_[Sr2Hg1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1723] _cell_length_b [4.1723] _cell_length_c [7.8521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2HgBi] _chemical_formula_sum '[Sr2 Hg1 Bi1]' _cell_volume [136.6918] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2489 1.0 Hg Hg1 1 0.5000 0.5000 0.0000 1.0 Bi Bi2 1 0.5000 0.5000 0.5000 1.0 ]
7.104
0.051
0.2787
0.51
Mattergen
Ho2PbN
data_[Ho4Pb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5218] _cell_length_b [3.5218] _cell_length_c [15.7408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ho2PbN] _chemical_formula_sum '[Ho4 Pb2 N2]' _cell_volume [169.0814] _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 0.3333 0.6667 0.4178 1.0 Pb Pb1 2 0.3333 0.6667 0.7500 1.0 N N2 2 0.0000 0.0000 0.0000 1.0 ]
10.824
0.0
0.4246
0.0
Mattergen
La2Cu3Ge4Ir
data_[La2Cu3Ge4Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2579] _cell_length_b [4.2579] _cell_length_c [10.2107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2Cu3Ge4Ir] _chemical_formula_sum '[La2 Cu3 Ge4 Ir1]' _cell_volume [185.1179] _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 0.7512 1.0 Cu Cu1 2 0.0000 0.5000 0.1282 1.0 Cu Cu2 1 0.0000 0.0000 0.5000 1.0 Ge Ge3 2 0.0000 0.5000 0.3685 1.0 Ge Ge4 1 0.0000 0.0000 0.0000 1.0 Ge Ge5 1 0.5000 0.5000 0.0000 1.0 Ir Ir6 1 0.5000 0.5000 0.5000 1.0 ]
8.533
0.095
0.3347
0.95
Mattergen
Tb2Cd3Ni2
data_[Tb4Cd6Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1347] _cell_length_b [3.9283] _cell_length_c [7.5068] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3198] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Cd3Ni2] _chemical_formula_sum '[Tb4 Cd6 Ni4]' _cell_volume [296.4303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1241 0.5000 0.3586 1.0 Cd Cd1 4 0.1881 0.5000 0.8548 1.0 Cd Cd2 2 0.0000 0.0000 0.0000 1.0 Ni Ni3 4 0.0821 0.0000 0.6333 1.0 ]
8.654
0.028
0.3395
0.28