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13
CIF
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772
1.6k
Density (g/cm^3)
stringlengths
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6
energy_above_hull
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101 values
Mattergen
Y2AlIn
data_[Y4Al2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.0987] _cell_length_b [8.0408] _cell_length_c [3.5364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y2AlIn] _chemical_formula_sum '[Y4 Al2 In2]' _cell_volume [201.8532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.0000 1.0 Al Al1 2 0.0000 0.0000 0.5000 1.0 In In2 2 0.0000 0.5000 0.5000 1.0 ]
5.259
0.043
0.2063
0.43
Mattergen
YScTlAu
data_[Y4Sc4Tl4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2369] _cell_length_b [7.2369] _cell_length_c [7.2369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YScTlAu] _chemical_formula_sum '[Y4 Sc4 Tl4 Au4]' _cell_volume [379.0104] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.7500 1.0 Sc Sc1 4 0.2500 0.2500 0.2500 1.0 Tl Tl2 4 0.0000 0.0000 0.5000 1.0 Au Au3 4 0.0000 0.0000 0.0000 1.0 ]
9.38
0.055
0.3679
0.55
Mattergen
TaV(PbO3)2
data_[Ta4V4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0600] _cell_length_b [8.0600] _cell_length_c [8.0600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaV(PbO3)2] _chemical_formula_sum '[Ta4 V4 Pb8 O24]' _cell_volume [523.6056] _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 0.0000 1.0 V V1 4 0.0000 0.0000 0.5000 1.0 Pb Pb2 8 0.2500 0.2500 0.2500 1.0 O O3 24 0.0000 0.0000 0.2488 1.0 ]
9.416
0.049
0.3693
0.49
Mattergen
Ca2NiSn4Rh3
data_[Ca2Ni1Sn4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5213] _cell_length_b [4.5213] _cell_length_c [10.6888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2NiSn4Rh3] _chemical_formula_sum '[Ca2 Ni1 Sn4 Rh3]' _cell_volume [218.5039] _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 2 0.0000 0.5000 0.7387 1.0 Ni Ni1 1 0.5000 0.5000 0.5000 1.0 Sn Sn2 2 0.0000 0.5000 0.3790 1.0 Sn Sn3 1 0.0000 0.0000 0.0000 1.0 Sn Sn4 1 0.5000 0.5000 0.0000 1.0 Rh Rh5 2 0.0000 0.5000 0.1329 1.0 Rh Rh6 1 0.0000 0.0000 0.5000 1.0 ]
7.01
0.046
0.275
0.46
Mattergen
Pr3(GaCu)4
data_[Pr6Ga8Cu8] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1579] _cell_length_b [4.3142] _cell_length_c [24.9832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3(GaCu)4] _chemical_formula_sum '[Pr6 Ga8 Cu8]' _cell_volume [448.1418] _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 0.0000 0.3480 1.0 Pr Pr1 2 0.0000 0.5000 0.5000 1.0 Ga Ga2 4 0.0000 0.0000 0.1980 1.0 Ga Ga3 4 0.0000 0.5000 0.0516 1.0 Cu Cu4 4 0.0000 0.0000 0.0991 1.0 Cu Cu5 4 0.0000 0.5000 0.2495 1.0 ]
7.083
0.016
0.2778
0.16
Mattergen
K4Tm3InO8
data_[K12Tm9In3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8061] _cell_length_b [6.8061] _cell_length_c [18.7292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4Tm3InO8] _chemical_formula_sum '[K12 Tm9 In3 O24]' _cell_volume [751.3579] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.0000 1.0 K K1 3 0.0000 0.0000 0.0000 1.0 Tm Tm2 9 0.0000 0.5000 0.5000 1.0 In In3 3 -0.0000 -0.0000 0.5000 1.0 O O4 18 0.0010 0.5005 0.7713 1.0 O O5 6 0.0000 0.0000 0.2273 1.0 ]
6.007
0.016
0.2356
0.16
Mattergen
Rb2Dy(BO3)2
data_[Rb6Dy3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5623] _cell_length_b [5.5623] _cell_length_c [19.2952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Dy(BO3)2] _chemical_formula_sum '[Rb6 Dy3 B6 O18]' _cell_volume [516.9888] _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 [ Rb Rb0 6 0.0000 0.0000 0.2086 1.0 Dy Dy1 3 0.0000 0.0000 0.0000 1.0 B B2 6 0.0000 0.0000 0.4028 1.0 O O3 18 0.0465 0.5233 0.2634 1.0 ]
4.346
0.0
0.1705
0.0
Mattergen
Cs2SrSnI6
data_[Cs8Sr4Sn4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.8186] _cell_length_b [12.8186] _cell_length_c [12.8186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2SrSnI6] _chemical_formula_sum '[Cs8 Sr4 Sn4 I24]' _cell_volume [2106.3250] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1.0 Sr Sr1 4 0.0000 0.0000 0.5000 1.0 Sn Sn2 4 0.0000 0.0000 0.0000 1.0 I I3 24 0.0000 0.0000 0.2468 1.0 ]
3.89
0.04
0.1526
0.4
Mattergen
NdAlSi
data_[Nd2Al2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.3105] _cell_length_b [4.1994] _cell_length_c [7.2848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [NdAlSi] _chemical_formula_sum '[Nd2 Al2 Si2]' _cell_volume [131.8678] _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 0.2500 0.0000 0.2368 1.0 Al Al1 2 0.2500 0.5000 0.5867 1.0 Si Si2 2 0.2500 0.5000 0.9222 1.0 ]
5.02
0.081
0.1969
0.81
Mattergen
TiTe
data_[Ti2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5851] _cell_length_b [3.5851] _cell_length_c [7.2713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TiTe] _chemical_formula_sum '[Ti2 Te2]' _cell_volume [93.4560] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.8917 1.0 Te Te1 2 0.0000 0.5000 0.2813 1.0 ]
6.235
0.021
0.2446
0.21
Mattergen
Cs3Rb2VF9
data_[Cs3Rb2V1F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.0219] _cell_length_b [7.0219] _cell_length_c [8.2952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3Rb2VF9] _chemical_formula_sum '[Cs3 Rb2 V1 F9]' _cell_volume [354.2144] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.2492 1.0 Cs Cs1 1 0.0000 0.0000 0.0000 1.0 Rb Rb2 2 0.3333 0.6667 0.7888 1.0 V V3 1 0.0000 0.0000 0.5000 1.0 F F4 6 0.1276 0.2552 0.6294 1.0 F F5 3 0.0000 0.5000 0.0000 1.0 ]
3.711
0.022
0.1456
0.22
Mattergen
CaCd(AgBr3)2
data_[Ca3Cd3Ag6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.2405] _cell_length_b [7.2405] _cell_length_c [19.6699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [CaCd(AgBr3)2] _chemical_formula_sum '[Ca3 Cd3 Ag6 Br18]' _cell_volume [893.0332] _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 [ Ca Ca0 3 0.0000 0.0000 0.3212 1.0 Cd Cd1 3 0.0000 0.0000 0.8213 1.0 Ag Ag2 3 0.0000 0.0000 0.0180 1.0 Ag Ag3 3 0.0000 0.0000 0.5152 1.0 Br Br4 9 0.0010 0.3071 0.9131 1.0 Br Br5 9 0.0100 0.6554 0.0824 1.0 ]
4.728
0.044
0.1855
0.44
Mattergen
LiH4Pd2Rh
data_[Li2H8Pd4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.1552] _cell_length_b [4.1552] _cell_length_c [8.7013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [LiH4Pd2Rh] _chemical_formula_sum '[Li2 H8 Pd4 Rh2]' _cell_volume [150.2305] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1.0 H H1 8 0.2196 0.2196 0.1298 1.0 Pd Pd2 4 0.0000 0.5000 0.2500 1.0 Rh Rh3 2 0.0000 0.0000 0.0000 1.0 ]
7.223
0.074
0.2833
0.74
Mattergen
Tb5Zr
data_[Tb10Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9536] _cell_length_b [14.8635] _cell_length_c [4.9432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb5Zr] _chemical_formula_sum '[Tb10 Zr2]' _cell_volume [363.9580] _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 0.0000 0.1608 0.5000 1.0 Tb Tb1 4 0.0000 0.3399 0.0000 1.0 Tb Tb2 2 0.0000 0.5000 0.5000 1.0 Zr Zr3 2 0.0000 0.0000 0.0000 1.0 ]
8.083
0.071
0.3171
0.71
Mattergen
Tl2CdHg
data_[Tl4Cd2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.6980] _cell_length_b [5.1137] _cell_length_c [9.4783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Tl2CdHg] _chemical_formula_sum '[Tl4 Cd2 Hg2]' _cell_volume [227.7077] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0203 1.0 Tl Tl1 2 0.0000 0.5000 0.7275 1.0 Cd Cd2 2 0.0000 0.0000 0.4823 1.0 Hg Hg3 2 0.0000 0.5000 0.2698 1.0 ]
10.527
0.018
0.4129
0.18
Mattergen
MnIr3
data_[Mn4Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8270] _cell_length_b [3.8270] _cell_length_c [15.3181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MnIr3] _chemical_formula_sum '[Mn4 Ir12]' _cell_volume [224.3446] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.3765 1.0 Ir Ir1 4 0.0000 0.0000 0.1257 1.0 Ir Ir2 4 0.0000 0.5000 0.0000 1.0 Ir Ir3 4 0.0000 0.5000 0.2500 1.0 ]
18.699
0.013
0.7335
0.13
Mattergen
Ca3(Sn2Hg)2
data_[Ca6Sn8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0851] _cell_length_b [4.7986] _cell_length_c [9.2024] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6196] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3(Sn2Hg)2] _chemical_formula_sum '[Ca6 Sn8 Hg4]' _cell_volume [513.9513] _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 0.1326 0.5000 0.6879 1.0 Ca Ca1 2 0.0000 0.0000 0.0000 1.0 Sn Sn2 4 0.0600 0.0000 0.3795 1.0 Sn Sn3 4 0.1946 0.5000 0.0509 1.0 Hg Hg4 4 0.1968 0.5000 0.3674 1.0 ]
6.438
0.059
0.2525
0.59
Mattergen
LiNd2Ru
data_[Li1Nd2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5088] _cell_length_b [3.5088] _cell_length_c [8.2946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiNd2Ru] _chemical_formula_sum '[Li1 Nd2 Ru1]' _cell_volume [102.1191] _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 Nd Nd1 2 0.0000 0.0000 0.2067 1.0 Ru Ru2 1 0.5000 0.5000 0.0000 1.0 ]
6.447
0.063
0.2529
0.63
Mattergen
LiLa(YIn2)2
data_[Li3La3Y6In12] 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 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2874] _cell_length_b [5.2874] _cell_length_c [26.8920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiLa(YIn2)2] _chemical_formula_sum '[Li3 La3 Y6 In12]' _cell_volume [651.0796] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1.0 La La1 3 0.0000 0.0000 0.0000 1.0 Y Y2 6 0.0000 0.0000 0.2453 1.0 In In3 6 0.0000 0.0000 0.1280 1.0 In In4 6 0.0000 0.0000 0.3800 1.0 ]
5.99
0.053
0.235
0.53
Mattergen
Ba2CdNi3F12
data_[Ba6Cd3Ni9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2665] _cell_length_b [7.2665] _cell_length_c [17.1580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2CdNi3F12] _chemical_formula_sum '[Ba6 Cd3 Ni9 F36]' _cell_volume [784.5907] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.3876 1.0 Cd Cd1 3 0.0000 0.0000 0.0000 1.0 Ni Ni2 9 0.0000 0.5000 0.5000 1.0 F F3 18 0.0280 0.5140 0.3807 1.0 F F4 18 0.0545 0.5273 0.8123 1.0 ]
5.023
0.083
0.197
0.83
Mattergen
RbBiSb
data_[Rb2Bi2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1713] _cell_length_b [4.1713] _cell_length_c [13.2658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [RbBiSb] _chemical_formula_sum '[Rb2 Bi2 Sb2]' _cell_volume [230.8248] _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 0.0028 1.0 Bi Bi1 2 0.0000 0.0000 0.2916 1.0 Sb Sb2 2 0.0000 0.0000 0.7056 1.0 ]
5.988
0.069
0.2349
0.69
Mattergen
Zn2Ga2Cu2Ag
data_[Zn4Ga4Cu4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6993] _cell_length_b [3.8541] _cell_length_c [6.3570] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2Ga2Cu2Ag] _chemical_formula_sum '[Zn4 Ga4 Cu4 Ag2]' _cell_volume [212.3627] _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 [ Zn Zn0 4 0.0743 0.5000 0.6902 1.0 Ga Ga1 4 0.2146 0.5000 0.1711 1.0 Cu Cu2 4 0.1420 0.0000 0.4334 1.0 Ag Ag3 2 0.0000 0.0000 0.0000 1.0 ]
7.901
0.075
0.3099
0.75
Mattergen
Ba2AlCdHg6
data_[Ba2Al1Cd1Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2877] _cell_length_b [7.3548] _cell_length_c [7.7270] _cell_angle_alpha [77.8936] _cell_angle_beta [71.4878] _cell_angle_gamma [67.7408] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ba2AlCdHg6] _chemical_formula_sum '[Ba2 Al1 Cd1 Hg6]' _cell_volume [311.9608] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2069 0.2425 0.2902 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 Cd Cd2 1 0.5000 0.5000 0.5000 1.0 Hg Hg3 2 0.2012 0.7647 0.2746 1.0 Hg Hg4 2 0.2853 0.6125 0.8947 1.0 Hg Hg5 2 0.2961 0.2045 0.7749 1.0 ]
8.61
0.096
0.3377
0.96
Mattergen
Rb2PrMnO4
data_[Rb4Pr2Mn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.3570] _cell_length_b [6.3570] _cell_length_c [7.8464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Rb2PrMnO4] _chemical_formula_sum '[Rb4 Pr2 Mn2 O8]' _cell_volume [317.0795] _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 Rb Rb1 2 0.0000 0.5000 0.7500 1.0 Pr Pr2 2 0.0000 0.5000 0.2500 1.0 Mn Mn3 2 0.0000 0.0000 0.5000 1.0 O O4 8 0.1476 0.2408 0.4102 1.0 ]
4.512
0.099
0.177
0.99
Mattergen
SrMgHg
data_[Sr2Mg2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6602] _cell_length_b [4.6602] _cell_length_c [8.3806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SrMgHg] _chemical_formula_sum '[Sr2 Mg2 Hg2]' _cell_volume [182.0057] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.1546 1.0 Mg Mg1 2 0.0000 0.0000 0.5000 1.0 Hg Hg2 2 0.0000 0.5000 0.7297 1.0 ]
5.702
0.0
0.2237
0.0
Mattergen
Li4In3Au2
data_[Li8In6Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5170] _cell_length_b [4.4054] _cell_length_c [8.7988] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1915] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li4In3Au2] _chemical_formula_sum '[Li8 In6 Au4]' _cell_volume [326.7707] _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 0.0068 0.0000 0.3200 1.0 Li Li1 4 0.1634 0.5000 0.8944 1.0 In In2 4 0.1676 0.5000 0.5706 1.0 In In3 2 0.0000 0.0000 0.0000 1.0 Au Au4 4 0.1817 0.5000 0.2071 1.0 ]
7.787
0.054
0.3054
0.54
Mattergen
CaPtAu2
data_[Ca1Pt1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2595] _cell_length_b [4.2595] _cell_length_c [4.1801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaPtAu2] _chemical_formula_sum '[Ca1 Pt1 Au2]' _cell_volume [75.8423] _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 0.5000 0.5000 0.5000 1.0 Pt Pt1 1 0.0000 0.0000 0.5000 1.0 Au Au2 2 0.0000 0.5000 0.0000 1.0 ]
13.774
0.081
0.5403
0.81
Mattergen
MgGaNiRu
data_[Mg4Ga4Ni4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0239] _cell_length_b [6.0239] _cell_length_c [6.0239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgGaNiRu] _chemical_formula_sum '[Mg4 Ga4 Ni4 Ru4]' _cell_volume [218.5966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1.0 Ga Ga1 4 0.0000 0.0000 0.5000 1.0 Ni Ni2 4 0.2500 0.2500 0.7500 1.0 Ru Ru3 4 0.2500 0.2500 0.2500 1.0 ]
7.712
0.04
0.3025
0.4
Mattergen
NdSmZnRh
data_[Nd2Sm2Zn2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4458] _cell_length_b [4.0047] _cell_length_c [10.8740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NdSmZnRh] _chemical_formula_sum '[Nd2 Sm2 Zn2 Rh2]' _cell_volume [193.6007] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.1404 1.0 Sm Sm1 2 0.5000 0.0000 0.8622 1.0 Zn Zn2 2 0.5000 0.0000 0.5698 1.0 Rh Rh3 2 0.0000 0.0000 0.4275 1.0 ]
7.941
0.037
0.3115
0.37
Mattergen
Cs3(BiO3)2
data_[Cs6Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2910] _cell_length_b [4.2910] _cell_length_c [26.7601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs3(BiO3)2] _chemical_formula_sum '[Cs6 Bi4 O12]' _cell_volume [492.7212] _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 0.1967 1.0 Cs Cs1 2 0.0000 0.0000 0.0000 1.0 Bi Bi2 4 0.0000 0.0000 0.3929 1.0 O O3 8 0.0000 0.5000 0.0876 1.0 O O4 4 0.0000 0.0000 0.3168 1.0 ]
6.152
0.051
0.2413
0.51
Mattergen
Tb2TlIr
data_[Tb6Tl3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0421] _cell_length_b [4.0421] _cell_length_c [23.9187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb2TlIr] _chemical_formula_sum '[Tb6 Tl3 Ir3]' _cell_volume [338.4405] _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 0.7297 1.0 Tb Tb1 3 0.0000 0.0000 0.9370 1.0 Tl Tl2 3 0.0000 0.0000 0.4993 1.0 Ir Ir3 3 0.0000 0.0000 0.3340 1.0 ]
10.516
0.087
0.4125
0.87
Mattergen
Ba2Sn3HgAu4
data_[Ba2Sn3Hg1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9656] _cell_length_b [4.9656] _cell_length_c [11.1084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Sn3HgAu4] _chemical_formula_sum '[Ba2 Sn3 Hg1 Au4]' _cell_volume [273.9058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7544 1.0 Sn Sn1 2 0.0000 0.5000 0.1208 1.0 Sn Sn2 1 0.0000 0.0000 0.5000 1.0 Hg Hg3 1 0.5000 0.5000 0.5000 1.0 Au Au4 2 0.0000 0.5000 0.3704 1.0 Au Au5 1 0.0000 0.0000 0.0000 1.0 Au Au6 1 0.5000 0.5000 0.0000 1.0 ]
9.817
0.006
0.3851
0.06
Mattergen
Ba6TlZn2
data_[Ba24Tl4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.3211] _cell_length_b [11.8914] _cell_length_c [12.0145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba6TlZn2] _chemical_formula_sum '[Ba24 Tl4 Zn8]' _cell_volume [1617.4448] _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 0.0000 0.2505 0.1866 1.0 Ba Ba1 8 0.1964 0.1661 0.5000 1.0 Ba Ba2 8 0.2340 0.5000 0.3261 1.0 Tl Tl3 2 0.0000 0.0000 0.0000 1.0 Tl Tl4 2 0.0000 0.5000 0.0000 1.0 Zn Zn5 4 0.0000 0.0000 0.3402 1.0 Zn Zn6 4 0.0000 0.3915 0.5000 1.0 ]
4.76
0.033
0.1867
0.33
Mattergen
Ba2Ca(IrO4)3
data_[Ba6Ca3Ir9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 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 [7.3302] _cell_length_b [7.3302] _cell_length_c [16.6678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Ca(IrO4)3] _chemical_formula_sum '[Ba6 Ca3 Ir9 O36]' _cell_volume [775.6077] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.3898 1.0 Ca Ca1 3 0.0000 0.0000 0.0000 1.0 Ir Ir2 9 0.0000 0.5000 0.5000 1.0 O O3 18 0.0242 0.5121 0.3881 1.0 O O4 18 0.0510 0.5255 0.8245 1.0 ]
6.958
0.014
0.2729
0.14
Mattergen
Zr2Ir3
data_[Zr16Ir24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.9847] _cell_length_b [13.2784] _cell_length_c [6.0184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Zr2Ir3] _chemical_formula_sum '[Zr16 Ir24]' _cell_volume [718.0077] _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 [ Zr Zr0 16 0.0754 0.2029 0.8914 1.0 Ir Ir1 16 0.0518 0.1062 0.3603 1.0 Ir Ir2 8 0.0000 0.0000 0.9966 1.0 ]
14.045
0.087
0.5509
0.87
Mattergen
Pr2Sn3PdPt4
data_[Pr2Sn3Pd1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2647] _cell_length_b [4.2647] _cell_length_c [12.0741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2Sn3PdPt4] _chemical_formula_sum '[Pr2 Sn3 Pd1 Pt4]' _cell_volume [219.6046] _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 0.7312 1.0 Sn Sn1 2 0.0000 0.5000 0.1333 1.0 Sn Sn2 1 0.0000 0.0000 0.5000 1.0 Pd Pd3 1 0.5000 0.5000 0.5000 1.0 Pt Pt4 2 0.0000 0.5000 0.3494 1.0 Pt Pt5 1 0.0000 0.0000 0.0000 1.0 Pt Pt6 1 0.5000 0.5000 0.0000 1.0 ]
11.529
0.057
0.4522
0.57
Mattergen
Li3Tl(RhO3)2
data_[Li6Tl2Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4906] _cell_length_b [9.7294] _cell_length_c [5.1072] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7640] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Tl(RhO3)2] _chemical_formula_sum '[Li6 Tl2 Rh4 O12]' _cell_volume [259.8198] _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 0.1952 0.5000 1.0 Li Li1 2 0.0000 0.5000 0.5000 1.0 Tl Tl2 2 0.0000 0.0000 0.0000 1.0 Rh Rh3 4 0.0000 0.3341 0.0000 1.0 O O4 8 0.2445 0.1817 0.2316 1.0 O O5 4 0.1995 0.5000 0.2303 1.0 ]
6.736
0.042
0.2642
0.42
Mattergen
Sr2InSb2
data_[Sr4In2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4550] _cell_length_b [8.4550] _cell_length_c [4.6913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr2InSb2] _chemical_formula_sum '[Sr4 In2 Sb4]' _cell_volume [335.3651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1752 0.3248 0.5000 1.0 In In1 2 0.0000 0.0000 0.0000 1.0 Sb Sb2 4 0.1247 0.6247 0.0000 1.0 ]
5.284
0.089
0.2073
0.89
Mattergen
KBa3Cu
data_[K1Ba3Cu1] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.5288] _cell_length_b [6.5288] _cell_length_c [6.5288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KBa3Cu] _chemical_formula_sum '[K1 Ba3 Cu1]' _cell_volume [278.2877] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1.0 Ba Ba1 3 0.0000 0.0000 0.5000 1.0 Cu Cu2 1 0.0000 0.0000 0.0000 1.0 ]
3.071
0.064
0.1205
0.64
Mattergen
LiMgCu2
data_[Li1Mg1Cu2] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0269] _cell_length_b [3.2207] _cell_length_c [5.8227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiMgCu2] _chemical_formula_sum '[Li1 Mg1 Cu2]' _cell_volume [56.7643] _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 Mg Mg1 1 0.5000 0.5000 0.0000 1.0 Cu Cu2 2 0.0000 0.0000 0.2748 1.0 ]
4.632
0.09
0.1817
0.9
Mattergen
RbCa2(HgPb)2
data_[Rb3Ca6Hg6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2519] _cell_length_b [5.2519] _cell_length_c [31.2429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbCa2(HgPb)2] _chemical_formula_sum '[Rb3 Ca6 Hg6 Pb6]' _cell_volume [746.2902] _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 [ Rb Rb0 3 0.0000 0.0000 0.0000 1.0 Ca Ca1 6 0.0000 0.0000 0.1356 1.0 Hg Hg2 6 0.0000 0.0000 0.4464 1.0 Pb Pb3 6 0.0000 0.0000 0.2488 1.0 ]
6.55
0.08
0.2569
0.8
Mattergen
BiSBr
data_[Bi1S1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1027] _cell_length_b [4.1027] _cell_length_c [7.1141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BiSBr] _chemical_formula_sum '[Bi1 S1 Br1]' _cell_volume [103.7008] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.3333 0.6667 0.0259 1.0 S S1 1 0.0000 0.0000 0.2228 1.0 Br Br2 1 0.6667 0.3333 0.7513 1.0 ]
5.139
0.015
0.2016
0.15
Mattergen
Sr2CuSi4Ir3
data_[Sr2Cu1Si4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 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 [4.2466] _cell_length_b [4.2466] _cell_length_c [9.9703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2CuSi4Ir3] _chemical_formula_sum '[Sr2 Cu1 Si4 Ir3]' _cell_volume [179.8003] _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 0.7510 1.0 Si Si1 2 0.0000 0.5000 0.3759 1.0 Si Si2 1 0.0000 0.0000 0.0000 1.0 Si Si3 1 0.5000 0.5000 0.0000 1.0 Cu Cu4 1 0.5000 0.5000 0.5000 1.0 Ir Ir5 2 0.0000 0.5000 0.1239 1.0 Ir Ir6 1 0.0000 0.0000 0.5000 1.0 ]
8.568
0.078
0.3361
0.78
Mattergen
La2ZnSi3Pt4
data_[La2Zn1Si3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3320] _cell_length_b [4.3320] _cell_length_c [10.0054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2ZnSi3Pt4] _chemical_formula_sum '[La2 Zn1 Si3 Pt4]' _cell_volume [187.7632] _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 0.7454 1.0 Zn Zn1 1 0.5000 0.5000 0.5000 1.0 Si Si2 2 0.0000 0.5000 0.1258 1.0 Si Si3 1 0.0000 0.0000 0.5000 1.0 Pt Pt4 2 0.0000 0.5000 0.3679 1.0 Pt Pt5 1 0.0000 0.0000 0.0000 1.0 Pt Pt6 1 0.5000 0.5000 0.0000 1.0 ]
10.682
0.0
0.419
0.0
Mattergen
Na2Nb3O8
data_[Na4Nb6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7948] _cell_length_b [6.3387] _cell_length_c [5.2554] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Nb3O8] _chemical_formula_sum '[Na4 Nb6 O16]' _cell_volume [366.2885] _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 0.2245 0.5000 0.6638 1.0 Nb Nb1 4 0.0000 0.2757 0.0000 1.0 Nb Nb2 2 0.0000 0.0000 0.5000 1.0 O O3 8 0.0982 0.2218 0.3927 1.0 O O4 4 0.0962 0.0000 0.9055 1.0 O O5 4 0.1088 0.5000 0.9495 1.0 ]
4.105
0.075
0.161
0.75
Mattergen
Ce4CSI2
data_[Ce4C1S1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9751] _cell_length_b [3.9472] _cell_length_c [8.0273] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2632] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce4CSI2] _chemical_formula_sum '[Ce4 C1 S1 I2]' _cell_volume [212.1658] _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 0.2546 0.5000 0.1861 1.0 Ce Ce1 2 0.2962 0.0000 0.8213 1.0 C C2 1 0.5000 0.5000 0.0000 1.0 S S3 1 0.0000 0.0000 0.0000 1.0 I I4 1 0.0000 0.5000 0.5000 1.0 I I5 1 0.5000 0.0000 0.5000 1.0 ]
6.718
0.057
0.2635
0.57
Mattergen
LiZnIO4
data_[Li4Zn4I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [5.8863] _cell_length_b [11.0100] _cell_length_c [6.2900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [LiZnIO4] _chemical_formula_sum '[Li4 Zn4 I4 O16]' _cell_volume [407.6450] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.4355 0.5637 1.0 Zn Zn1 4 0.0000 0.0000 0.5626 1.0 I I2 4 0.2500 0.2185 0.8734 1.0 O O3 8 0.0138 0.1875 0.0555 1.0 O O4 4 0.2500 0.0436 0.7772 1.0 O O5 4 0.2500 0.4177 0.9072 1.0 ]
4.289
0.097
0.1682
0.97
Mattergen
ScHRh3
data_[Sc4H4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7204] _cell_length_b [5.7512] _cell_length_c [4.5491] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3885] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScHRh3] _chemical_formula_sum '[Sc4 H4 Rh12]' _cell_volume [254.2384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1564 0.0000 0.2829 1.0 H H1 4 0.2500 0.2500 0.0000 1.0 Rh Rh2 8 0.0829 0.2602 0.7516 1.0 Rh Rh3 4 0.1622 0.5000 0.2536 1.0 ]
9.266
0.051
0.3635
0.51
Mattergen
Sr2AgRh
data_[Sr4Ag2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2040] _cell_length_b [4.5566] _cell_length_c [8.6748] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sr2AgRh] _chemical_formula_sum '[Sr4 Ag2 Rh2]' _cell_volume [229.6505] _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 0.2261 0.2500 0.4388 1.0 Sr Sr1 2 0.3085 0.7500 0.0788 1.0 Ag Ag2 2 0.1381 0.2500 0.7836 1.0 Rh Rh3 2 0.3493 0.7500 0.7176 1.0 ]
5.582
0.03
0.219
0.3
Mattergen
TbMnPH
data_[Tb2Mn2P2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7159] _cell_length_b [3.7159] _cell_length_c [7.9673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TbMnPH] _chemical_formula_sum '[Tb2 Mn2 P2 H2]' _cell_volume [110.0141] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.3292 1.0 Mn Mn1 2 0.0000 0.0000 0.0000 1.0 P P2 2 0.0000 0.5000 0.8272 1.0 H H3 2 0.0000 0.0000 0.5000 1.0 ]
7.422
0.0
0.2911
0.0
Mattergen
Li2NiRu
data_[Li6Ni3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.5938] _cell_length_b [2.5938] _cell_length_c [26.2270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2NiRu] _chemical_formula_sum '[Li6 Ni3 Ru3]' _cell_volume [152.8089] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2468 1.0 Ni Ni1 3 -0.0000 -0.0000 0.5000 1.0 Ru Ru2 3 0.0000 0.0000 0.0000 1.0 ]
5.661
0.1
0.2221
1.0
Mattergen
K2AsAuCl6
data_[K8As4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3888] _cell_length_b [10.3888] _cell_length_c [10.3888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2AsAuCl6] _chemical_formula_sum '[K8 As4 Au4 Cl24]' _cell_volume [1121.2415] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1.0 As As1 4 0.0000 0.0000 0.0000 1.0 Au Au2 4 0.0000 0.0000 0.5000 1.0 Cl Cl3 24 0.0000 0.0000 0.2426 1.0 ]
3.334
0.095
0.1308
0.95
Mattergen
ZnCu2PbS4
data_[Zn2Cu4Pb2S8] 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 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.5689] _cell_length_b [5.5689] _cell_length_c [10.9517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [ZnCu2PbS4] _chemical_formula_sum '[Zn2 Cu4 Pb2 S8]' _cell_volume [339.6410] _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 [ Zn Zn0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 4 0.0000 0.5000 0.2500 1.0 Pb Pb2 2 0.0000 0.0000 0.5000 1.0 S S3 8 0.2281 0.2281 0.1403 1.0 ]
5.163
0.074
0.2025
0.74
Mattergen
CaNi2Rh3
data_[Ca1Ni2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2440] _cell_length_b [5.2440] _cell_length_c [4.0358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaNi2Rh3] _chemical_formula_sum '[Ca1 Ni2 Rh3]' _cell_volume [96.1136] _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 Ni Ni1 2 0.3333 0.6667 0.0000 1.0 Rh Rh2 3 0.0000 0.5000 0.5000 1.0 ]
8.054
0.064
0.3159
0.64
Mattergen
La8Ga3CuI4
data_[La24Ga9Cu3I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9359] _cell_length_b [8.9359] _cell_length_c [22.8959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Ga3CuI4] _chemical_formula_sum '[La24 Ga9 Cu3 I12]' _cell_volume [1583.3125] _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 0.0003 0.5001 0.7378 1.0 La La1 6 0.0000 0.0000 0.2611 1.0 Ga Ga2 9 0.0000 0.5000 0.0000 1.0 Cu Cu3 3 0.0000 0.0000 0.0000 1.0 I I4 9 0.0000 0.5000 0.5000 1.0 I I5 3 -0.0000 -0.0000 0.5000 1.0 ]
5.952
0.07
0.2335
0.7
Mattergen
Er4Si3Pt
data_[Er4Si3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9004] _cell_length_b [4.1580] _cell_length_c [10.6134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Er4Si3Pt] _chemical_formula_sum '[Er4 Si3 Pt1]' _cell_volume [172.1248] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.8620 1.0 Er Er1 1 0.0000 0.5000 0.3577 1.0 Er Er2 1 0.5000 0.0000 0.1417 1.0 Er Er3 1 0.5000 0.5000 0.6430 1.0 Si Si4 1 0.0000 0.0000 0.5706 1.0 Si Si5 1 0.0000 0.5000 0.0807 1.0 Si Si6 1 0.5000 0.0000 0.4246 1.0 Pt Pt7 1 0.5000 0.5000 0.9197 1.0 ]
9.149
0.001
0.3589
0.01
Mattergen
InSiSe3
data_[In2Si2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.5972] _cell_length_b [6.5972] _cell_length_c [7.3669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [InSiSe3] _chemical_formula_sum '[In2 Si2 Se6]' _cell_volume [277.6703] _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 2 0.3333 0.6667 0.5000 1.0 Si Si1 2 0.0000 0.0000 0.3443 1.0 Se Se2 6 0.0000 0.3351 0.2565 1.0 ]
4.542
0.0
0.1782
0.0
Mattergen
LaNiPt
data_[La1Ni1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2501] _cell_length_b [4.2501] _cell_length_c [4.0704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LaNiPt] _chemical_formula_sum '[La1 Ni1 Pt1]' _cell_volume [63.6742] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Ni Ni1 1 0.6667 0.3333 0.5000 1.0 Pt Pt2 1 0.3333 0.6667 0.5000 1.0 ]
10.241
0.069
0.4017
0.69
Mattergen
MgPd5S
data_[Mg1Pd5S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9780] _cell_length_b [3.9780] _cell_length_c [6.9358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgPd5S] _chemical_formula_sum '[Mg1 Pd5 S1]' _cell_volume [109.7579] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.0000 1.0 Pd Pd1 4 0.0000 0.5000 0.2901 1.0 Pd Pd2 1 0.0000 0.0000 0.0000 1.0 S S3 1 0.0000 0.0000 0.5000 1.0 ]
8.903
0.003
0.3492
0.03
Mattergen
LaErTm
data_[La4Er4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5487] _cell_length_b [20.1946] _cell_length_c [5.4378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaErTm] _chemical_formula_sum '[La4 Er4 Tm4]' _cell_volume [389.6922] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2050 0.7500 1.0 Er Er1 4 0.0000 0.3896 0.7500 1.0 Tm Tm2 4 0.0000 0.0397 0.7500 1.0 ]
8.098
0.04
0.3176
0.4
Mattergen
Pr2NdPd
data_[Pr2Nd1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7011] _cell_length_b [3.7011] _cell_length_c [8.8203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2NdPd] _chemical_formula_sum '[Pr2 Nd1 Pd1]' _cell_volume [120.8246] _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 0.0000 0.1984 1.0 Nd Nd1 1 0.5000 0.5000 0.5000 1.0 Pd Pd2 1 0.5000 0.5000 0.0000 1.0 ]
7.318
0.09
0.287
0.9
Mattergen
Cu2PdAu2
data_[Cu8Pd4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2101] _cell_length_b [13.5683] _cell_length_c [5.3800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Cu2PdAu2] _chemical_formula_sum '[Cu8 Pd4 Au8]' _cell_volume [307.3240] _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 [ Cu Cu0 4 0.0000 0.1904 0.3298 1.0 Cu Cu1 4 0.0000 0.3925 0.5766 1.0 Pd Pd2 4 0.0000 0.3965 0.0736 1.0 Au Au3 4 0.0000 0.0008 0.3222 1.0 Au Au4 4 0.0000 0.2046 0.8321 1.0 ]
13.561
0.055
0.5319
0.55
Mattergen
TbEr2InN
data_[Tb1Er2In1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7686] _cell_length_b [4.7686] _cell_length_c [4.8443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbEr2InN] _chemical_formula_sum '[Tb1 Er2 In1 N1]' _cell_volume [110.1565] _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 0.5000 1.0 Er Er1 2 0.0000 0.5000 0.0000 1.0 In In2 1 0.5000 0.5000 0.5000 1.0 N N3 1 0.0000 0.0000 0.0000 1.0 ]
9.38
0.005
0.3679
0.05
Mattergen
AlGaPd
data_[Al2Ga2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3936] _cell_length_b [3.3936] _cell_length_c [8.1264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AlGaPd] _chemical_formula_sum '[Al2 Ga2 Pd2]' _cell_volume [93.5886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.6111 1.0 Ga Ga1 2 0.0000 0.0000 0.2862 1.0 Pd Pd2 2 0.0000 0.0000 0.9528 1.0 ]
7.208
0.094
0.2827
0.94
Mattergen
La3Pr3SmS8
data_[La9Pr9Sm3S24] 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 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2051] _cell_length_b [8.2051] _cell_length_c [20.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La3Pr3SmS8] _chemical_formula_sum '[La9 Pr9 Sm3 S24]' _cell_volume [1182.7561] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 9 0.0000 0.5000 0.0000 1.0 Pr Pr1 9 0.0000 0.5000 0.5000 1.0 Sm Sm2 3 -0.0000 -0.0000 0.5000 1.0 S S3 18 0.0074 0.5037 0.2476 1.0 S S4 6 0.0000 0.0000 0.2496 1.0 ]
5.249
0.001
0.2059
0.01
Mattergen
TmMgZnAu
data_[Tm4Mg4Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8189] _cell_length_b [6.8189] _cell_length_c [6.8189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmMgZnAu] _chemical_formula_sum '[Tm4 Mg4 Zn4 Au4]' _cell_volume [317.0604] _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 0.2500 0.2500 0.2500 1.0 Mg Mg1 4 0.2500 0.2500 0.7500 1.0 Zn Zn2 4 0.0000 0.0000 0.0000 1.0 Au Au3 4 0.0000 0.0000 0.5000 1.0 ]
9.545
0.027
0.3744
0.27
Mattergen
Ce2DyZrAs4
data_[Ce2Dy1Zr1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1045] _cell_length_b [4.1013] _cell_length_c [7.1050] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4135] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce2DyZrAs4] _chemical_formula_sum '[Ce2 Dy1 Zr1 As4]' _cell_volume [195.2541] _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 1 0.5000 0.0000 0.5000 1.0 Ce Ce1 1 0.5000 0.5000 0.0000 1.0 Dy Dy2 1 0.0000 0.5000 0.5000 1.0 Zr Zr3 1 0.0000 0.0000 0.0000 1.0 As As4 2 0.2347 0.5000 0.2381 1.0 As As5 2 0.2392 0.0000 0.7539 1.0 ]
7.09
0.009
0.2781
0.09
Mattergen
CeSbHRu
data_[Ce1Sb1H1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6424] _cell_length_b [4.6424] _cell_length_c [3.6964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeSbHRu] _chemical_formula_sum '[Ce1 Sb1 H1 Ru1]' _cell_volume [68.9925] _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 1 0.6667 0.3333 0.0000 1.0 Sb Sb1 1 0.0000 0.0000 0.5000 1.0 H H2 1 0.3333 0.6667 0.0000 1.0 Ru Ru3 1 0.3333 0.6667 0.5000 1.0 ]
8.76
0.013
0.3436
0.13
Mattergen
CsCu2GeI6
data_[Cs4Cu8Ge4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.3405] _cell_length_b [14.6794] _cell_length_c [7.9547] _cell_angle_alpha [90.0000] _cell_angle_beta [112.5104] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsCu2GeI6] _chemical_formula_sum '[Cs4 Cu8 Ge4 I24]' _cell_volume [1762.7054] _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 0.1202 0.2500 1.0 Cu Cu1 8 0.2182 0.4446 0.2513 1.0 Ge Ge2 4 0.0000 0.2607 0.7500 1.0 I I3 8 0.0663 0.3597 0.0697 1.0 I I4 8 0.1315 0.1360 0.7632 1.0 I I5 8 0.2316 0.4130 0.5780 1.0 ]
4.123
0.076
0.1617
0.76
Mattergen
PrYTmCu
data_[Pr1Y1Tm1Cu1] 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 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5058] _cell_length_b [3.5058] _cell_length_c [8.5993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PrYTmCu] _chemical_formula_sum '[Pr1 Y1 Tm1 Cu1]' _cell_volume [105.6905] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0759 1.0 Y Y1 1 0.5000 0.5000 0.7665 1.0 Tm Tm2 1 0.5000 0.5000 0.3792 1.0 Cu Cu3 1 0.0000 0.0000 0.5632 1.0 ]
7.263
0.046
0.2849
0.46
Mattergen
Li2Cd2Ag3
data_[Li4Cd4Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2443] _cell_length_b [4.1732] _cell_length_c [6.7683] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7510] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Cd2Ag3] _chemical_formula_sum '[Li4 Cd4 Ag6]' _cell_volume [257.3394] _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 0.2091 0.0000 0.1550 1.0 Cd Cd1 4 0.0785 0.0000 0.7258 1.0 Ag Ag2 4 0.1430 0.5000 0.4230 1.0 Ag Ag3 2 0.0000 0.5000 0.0000 1.0 ]
7.257
0.012
0.2847
0.12
Mattergen
CsMgSbTe3
data_[Cs2Mg2Sb2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.4059] _cell_length_b [4.5701] _cell_length_c [11.1413] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsMgSbTe3] _chemical_formula_sum '[Cs2 Mg2 Sb2 Te6]' _cell_volume [495.8381] _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 0.2093 0.2500 0.2445 1.0 Mg Mg1 2 0.0876 0.2500 0.6122 1.0 Sb Sb2 2 0.3341 0.7500 0.8747 1.0 Te Te3 2 0.1305 0.2500 0.8753 1.0 Te Te4 2 0.2011 0.7500 0.5371 1.0 Te Te5 2 0.4682 0.7500 0.1501 1.0 ]
4.432
0.0
0.1738
0.0
Mattergen
Nd4Dy2Ho2Er
data_[Nd8Dy4Ho4Er2] 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 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2653] _cell_length_b [5.0659] _cell_length_c [8.0301] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5867] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd4Dy2Ho2Er] _chemical_formula_sum '[Nd8 Dy4 Ho4 Er2]' _cell_volume [588.5940] _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 4 0.0534 0.5000 0.3292 1.0 Nd Nd1 4 0.2226 0.0000 0.3301 1.0 Dy Dy2 4 0.1115 0.0000 0.6714 1.0 Ho Ho3 4 0.1669 0.5000 0.9994 1.0 Er Er4 2 0.0000 0.0000 0.0000 1.0 ]
7.894
0.029
0.3096
0.29
Mattergen
Nb6Al2Ni
data_[Nb6Al2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2056] _cell_length_b [7.2056] _cell_length_c [3.4466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nb6Al2Ni] _chemical_formula_sum '[Nb6 Al2 Ni1]' _cell_volume [154.9733] _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 [ Nb Nb0 3 0.0000 0.4039 0.5000 1.0 Nb Nb1 3 0.0000 0.7454 0.0000 1.0 Al Al2 2 0.3333 0.6667 0.0000 1.0 Ni Ni3 1 0.0000 0.0000 0.5000 1.0 ]
7.18
0.096
0.2816
0.96
Mattergen
DySbPd
data_[Dy4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6022] _cell_length_b [6.6022] _cell_length_c [6.6022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DySbPd] _chemical_formula_sum '[Dy4 Sb4 Pd4]' _cell_volume [287.7844] _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 0.0000 0.0000 1.0 Sb Sb1 4 0.0000 0.0000 0.5000 1.0 Pd Pd2 4 0.2500 0.2500 0.2500 1.0 ]
9.017
0.0
0.3537
0.0
Mattergen
CrMoAs2
data_[Cr2Mo2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.4064] _cell_length_b [6.3641] _cell_length_c [5.9046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CrMoAs2] _chemical_formula_sum '[Cr2 Mo2 As4]' _cell_volume [128.0058] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.4367 0.5052 1.0 Mo Mo1 2 0.5000 0.0563 0.4952 1.0 As As2 2 0.0000 0.1876 0.1939 1.0 As As3 2 0.5000 0.3317 0.8057 1.0 ]
7.726
0.052
0.3031
0.52
Mattergen
SrZn2InAu
data_[Sr2Zn4In2Au2] 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 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3402] _cell_length_b [4.3761] _cell_length_c [12.1498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrZn2InAu] _chemical_formula_sum '[Sr2 Zn4 In2 Au2]' _cell_volume [230.7598] _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 0.5609 1.0 Zn Zn1 2 0.0000 0.0000 0.9472 1.0 Zn Zn2 2 0.0000 0.5000 0.8075 1.0 In In3 2 0.0000 0.5000 0.3104 1.0 Au Au4 2 0.0000 0.0000 0.1619 1.0 ]
7.631
0.026
0.2993
0.26
Mattergen
Nd2Y3Er6Zr
data_[Nd4Y6Er12Zr2] 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 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1232] _cell_length_b [10.5793] _cell_length_c [11.6849] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9836] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Y3Er6Zr] _chemical_formula_sum '[Nd4 Y6 Er12 Zr2]' _cell_volume [745.4711] _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 4 0.0000 0.3333 0.0000 1.0 Y Y1 4 0.0000 0.1664 0.5000 1.0 Y Y2 2 0.0000 0.5000 0.5000 1.0 Er Er3 8 0.2454 0.1630 0.2468 1.0 Er Er4 4 0.2436 0.0000 0.7534 1.0 Zr Zr5 2 0.0000 0.0000 0.0000 1.0 ]
7.351
0.062
0.2883
0.62
Mattergen
SnRhPb
data_[Sn4Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6370] _cell_length_b [6.6370] _cell_length_c [5.9038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [SnRhPb] _chemical_formula_sum '[Sn4 Rh4 Pb4]' _cell_volume [260.0669] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.1621 0.6621 0.0000 1.0 Rh Rh1 4 0.0000 0.0000 0.2396 1.0 Pb Pb2 4 0.1686 0.3314 0.5000 1.0 ]
10.952
0.09
0.4296
0.9
Mattergen
Sn2HgPb5
data_[Sn8Hg4Pb20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7199] _cell_length_b [8.7199] _cell_length_c [12.9380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Sn2HgPb5] _chemical_formula_sum '[Sn8 Hg4 Pb20]' _cell_volume [983.7695] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 8 0.1425 0.6425 0.5000 1.0 Hg Hg1 4 0.0000 0.0000 0.2500 1.0 Pb Pb2 16 0.1464 0.3536 0.3417 1.0 Pb Pb3 4 0.0000 0.0000 0.0000 1.0 ]
9.952
0.078
0.3904
0.78
Mattergen
PrTiRh
data_[Pr2Ti2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ti 1.5400 1.4000 0.8517 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4523] _cell_length_b [4.4523] _cell_length_c [6.7381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrTiRh] _chemical_formula_sum '[Pr2 Ti2 Rh2]' _cell_volume [133.5721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.8657 1.0 Ti Ti1 2 0.0000 0.0000 0.5000 1.0 Rh Rh2 2 0.0000 0.5000 0.3151 1.0 ]
7.252
0.034
0.2845
0.34
Mattergen
YTmPtRh
data_[Y4Tm4Pt4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8975] _cell_length_b [6.8975] _cell_length_c [6.8975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTmPtRh] _chemical_formula_sum '[Y4 Tm4 Pt4 Rh4]' _cell_volume [328.1508] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1.0 Tm Tm1 4 0.0000 0.0000 0.0000 1.0 Rh Rh2 4 0.2500 0.2500 0.2500 1.0 Pt Pt3 4 0.2500 0.2500 0.7500 1.0 ]
11.251
0.061
0.4413
0.61
Mattergen
ErLuAgPd
data_[Er4Lu4Ag4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0356] _cell_length_b [7.0356] _cell_length_c [7.0356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErLuAgPd] _chemical_formula_sum '[Er4 Lu4 Ag4 Pd4]' _cell_volume [348.2605] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1.0 Lu Lu1 4 0.0000 0.0000 0.0000 1.0 Ag Ag2 4 0.2500 0.2500 0.7500 1.0 Pd Pd3 4 0.2500 0.2500 0.2500 1.0 ]
10.614
0.021
0.4163
0.21
Mattergen
Sc2Co3Pd
data_[Sc4Co6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8813] _cell_length_b [4.8813] _cell_length_c [8.6010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sc2Co3Pd] _chemical_formula_sum '[Sc4 Co6 Pd2]' _cell_volume [177.4809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.3333 0.6667 0.5742 1.0 Co Co1 6 0.1722 0.3443 0.2500 1.0 Pd Pd2 2 0.0000 0.0000 0.0000 1.0 ]
6.982
0.062
0.2739
0.62
Mattergen
Tb3Pr2DyBi6
data_[Tb6Pr4Dy2Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7326] _cell_length_b [4.5396] _cell_length_c [9.1050] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3588] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Pr2DyBi6] _chemical_formula_sum '[Tb6 Pr4 Dy2 Bi12]' _cell_volume [793.5492] _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 0.1682 0.0000 0.8339 1.0 Tb Tb1 2 0.0000 0.5000 0.5000 1.0 Pr Pr2 4 0.1657 0.0000 0.3322 1.0 Dy Dy3 2 0.0000 0.5000 0.0000 1.0 Bi Bi4 4 0.0031 0.0000 0.7526 1.0 Bi Bi5 4 0.1647 0.5000 0.5886 1.0 Bi Bi6 4 0.1657 0.5000 0.0759 1.0 ]
9.102
0.005
0.357
0.05
Mattergen
CsNa2SbSe4
data_[Cs2Na4Sb2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.7525] _cell_length_b [7.7525] _cell_length_c [9.3878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [CsNa2SbSe4] _chemical_formula_sum '[Cs2 Na4 Sb2 Se8]' _cell_volume [564.2212] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.5000 1.0 Na Na1 4 0.0000 0.5000 0.2500 1.0 Sb Sb2 2 0.0000 0.0000 0.0000 1.0 Se Se3 8 0.1888 0.1888 0.1526 1.0 ]
3.629
0.0
0.1423
0.0
Mattergen
Er(Mn3As2)2
data_[Er1Mn6As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.2003] _cell_length_b [7.2003] _cell_length_c [3.6210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Er(Mn3As2)2] _chemical_formula_sum '[Er1 Mn6 As4]' _cell_volume [162.5781] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.3333 0.6667 0.0000 1.0 Mn Mn1 3 0.1284 0.2568 0.5000 1.0 Mn Mn2 3 0.3989 0.1994 0.0000 1.0 As As3 3 0.5162 0.0324 0.5000 1.0 As As4 1 0.0000 0.0000 0.0000 1.0 ]
8.136
0.047
0.3191
0.47
Mattergen
Pr2DyY4Sc
data_[Pr2Dy1Y4Sc1] 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 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0556] _cell_length_b [5.0556] _cell_length_c [10.0991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2DyY4Sc] _chemical_formula_sum '[Pr2 Dy1 Y4 Sc1]' _cell_volume [258.1292] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1.0 Pr Pr1 1 0.5000 0.5000 0.5000 1.0 Y Y2 4 0.0000 0.5000 0.2552 1.0 Dy Dy3 1 0.5000 0.5000 0.0000 1.0 Sc Sc4 1 0.0000 0.0000 0.5000 1.0 ]
5.435
0.045
0.2132
0.45
Mattergen
Cs2Ho2PbO6
data_[Cs4Ho4Pb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0129] _cell_length_b [10.4186] _cell_length_c [7.3132] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5260] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ho2PbO6] _chemical_formula_sum '[Cs4 Ho4 Pb2 O12]' _cell_volume [441.4273] _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 0.1663 0.0000 1.0 Ho Ho1 4 0.0000 0.3342 0.5000 1.0 Pb Pb2 2 0.0000 0.0000 0.5000 1.0 O O3 8 0.2150 0.1669 0.6589 1.0 O O4 4 0.2286 0.5000 0.6579 1.0 ]
6.763
0.084
0.2653
0.84
Mattergen
Hg4PBr3
data_[Hg8P2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.4110] _cell_length_b [7.5082] _cell_length_c [7.6778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Hg4PBr3] _chemical_formula_sum '[Hg8 P2 Br6]' _cell_volume [657.7979] _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 [ Hg Hg0 4 0.1563 0.7125 0.7734 1.0 Hg Hg1 2 0.0000 0.1144 0.8145 1.0 Hg Hg2 2 0.0000 0.8609 0.3901 1.0 P P3 2 0.0000 0.8269 0.9597 1.0 Br Br4 4 0.1701 0.3653 0.0847 1.0 Br Br5 2 0.0000 0.3742 0.6042 1.0 ]
5.418
0.066
0.2125
0.66
Mattergen
Al(AgAu)2
data_[Al4Ag8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.6014] _cell_length_b [14.7493] _cell_length_c [5.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Al(AgAu)2] _chemical_formula_sum '[Al4 Ag8 Au8]' _cell_volume [359.3765] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.4271 0.4686 1.0 Ag Ag1 4 0.0000 0.0363 0.6916 1.0 Ag Ag2 4 0.0000 0.2327 0.6130 1.0 Au Au3 4 0.0000 0.1540 0.1206 1.0 Au Au4 4 0.0000 0.3850 0.9717 1.0 ]
11.767
0.048
0.4616
0.48
Mattergen
Fe(CoSe2)2
data_[Fe2Co4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1987] _cell_length_b [3.5511] _cell_length_c [6.1994] _cell_angle_alpha [90.0000] _cell_angle_beta [119.8106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Fe(CoSe2)2] _chemical_formula_sum '[Fe2 Co4 Se8]' _cell_volume [233.0136] _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 [ Fe Fe0 2 0.0000 0.0000 0.0000 1.0 Co Co1 4 0.2390 0.5000 0.7206 1.0 Se Se2 4 0.1259 0.0000 0.4546 1.0 Se Se3 4 0.1376 0.5000 0.9757 1.0 ]
6.977
0.04
0.2737
0.4
Mattergen
Ca3Ce2NdN6
data_[Ca6Ce4Nd2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2190] _cell_length_b [10.7793] _cell_length_c [6.1307] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7335] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Ce2NdN6] _chemical_formula_sum '[Ca6 Ce4 Nd2 N12]' _cell_volume [386.8406] _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 0.0000 0.1675 0.5000 1.0 Ca Ca1 2 0.0000 0.5000 0.5000 1.0 Ce Ce2 4 0.0000 0.3334 0.0000 1.0 Nd Nd3 2 0.0000 0.0000 0.0000 1.0 N N4 8 0.2491 0.1735 0.2252 1.0 N N5 4 0.2293 0.5000 0.2279 1.0 ]
5.398
0.055
0.2117
0.55
Mattergen
Ca2AlHg2
data_[Ca8Al4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5256] _cell_length_b [4.5485] _cell_length_c [11.3314] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2AlHg2] _chemical_formula_sum '[Ca8 Al4 Hg8]' _cell_volume [528.8985] _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 0.0053 0.5000 0.3377 1.0 Ca Ca1 4 0.1871 0.5000 0.1063 1.0 Al Al2 4 0.2175 0.0000 0.3494 1.0 Hg Hg3 4 0.0235 0.0000 0.8779 1.0 Hg Hg4 4 0.1489 0.0000 0.5686 1.0 ]
6.384
0.049
0.2504
0.49
Mattergen
KAsI6
data_[K1As1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1607] _cell_length_b [7.3779] _cell_length_c [9.1361] _cell_angle_alpha [111.9903] _cell_angle_beta [91.7416] _cell_angle_gamma [113.0435] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KAsI6] _chemical_formula_sum '[K1 As1 I6]' _cell_volume [402.8847] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1.0 As As1 1 0.0000 0.0000 0.0000 1.0 I I2 2 0.1089 0.3704 0.9219 1.0 I I3 2 0.3136 0.2776 0.2926 1.0 I I4 2 0.3165 0.0316 0.8121 1.0 ]
3.608
0.098
0.1415
0.98
Mattergen
Sm2CuPt
data_[Sm2Cu1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0050] _cell_length_b [5.0050] _cell_length_c [3.5838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2CuPt] _chemical_formula_sum '[Sm2 Cu1 Pt1]' _cell_volume [89.7745] _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 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 Pt Pt2 1 0.0000 0.0000 0.5000 1.0 ]
10.346
0.077
0.4058
0.77
Mattergen
Sr2MnZn3Ge4
data_[Sr2Mn1Zn3Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4172] _cell_length_b [4.4172] _cell_length_c [10.6661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2MnZn3Ge4] _chemical_formula_sum '[Sr2 Mn1 Zn3 Ge4]' _cell_volume [208.1097] _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 0.7530 1.0 Mn Mn1 1 0.5000 0.5000 0.5000 1.0 Zn Zn2 2 0.0000 0.5000 0.1322 1.0 Zn Zn3 1 0.0000 0.0000 0.5000 1.0 Ge Ge4 2 0.0000 0.5000 0.3708 1.0 Ge Ge5 1 0.0000 0.0000 0.0000 1.0 Ge Ge6 1 0.5000 0.5000 0.0000 1.0 ]
5.721
0.065
0.2244
0.65
Mattergen
V2O3
data_[V12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6198] _cell_length_b [3.0818] _cell_length_c [7.6215] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V2O3] _chemical_formula_sum '[V12 O18]' _cell_volume [316.0933] _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 [ V V0 4 0.0334 0.0000 0.8155 1.0 V V1 4 0.1506 0.5000 0.4952 1.0 V V2 4 0.1854 0.5000 0.1323 1.0 O O3 4 0.0599 0.5000 0.6686 1.0 O O4 4 0.1133 0.0000 0.2915 1.0 O O5 4 0.1750 0.0000 0.9637 1.0 O O6 4 0.2256 0.0000 0.6294 1.0 O O7 2 0.0000 0.5000 0.0000 1.0 ]
4.724
0.083
0.1853
0.83
Mattergen
Pr2SmCu2
data_[Pr8Sm4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0079] _cell_length_b [4.6895] _cell_length_c [10.5502] _cell_angle_alpha [90.0000] _cell_angle_beta [120.9803] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2SmCu2] _chemical_formula_sum '[Pr8 Sm4 Cu8]' _cell_volume [509.3484] _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 0.0352 0.5000 0.6906 1.0 Pr Pr1 4 0.1818 0.5000 0.0885 1.0 Sm Sm2 4 0.1930 0.0000 0.3494 1.0 Cu Cu3 4 0.0492 0.0000 0.9174 1.0 Cu Cu4 4 0.1228 0.0000 0.5696 1.0 ]
7.293
0.082
0.2861
0.82
Mattergen
SrMn(AgS2)2
data_[Sr2Mn2Ag4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [6.7514] _cell_length_b [6.9286] _cell_length_c [7.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [SrMn(AgS2)2] _chemical_formula_sum '[Sr2 Mn2 Ag4 S8]' _cell_volume [352.1973] _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 Mn Mn1 2 0.0000 0.0000 0.5000 1.0 Ag Ag2 4 0.0000 0.5000 0.2792 1.0 S S3 8 0.1925 0.1959 0.6575 1.0 ]
4.588
0.092
0.18
0.92
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