Datasets:
c-bone
/
mattergen_den_ehull

Dataset card Data Studio Files
xet
Community
1
Database
stringclasses
1 value
Reduced Formula
stringlengths
1
18
CIF
stringlengths
763
1.78k
Density (g/cm^3)
stringlengths
3
6
energy_above_hull
stringclasses
101 values
norm_Density (g/cm^3)
stringlengths
3
6
norm_energy_above_hull
stringclasses
101 values
Mattergen
LaMnFeSi2
data_[La2Mn2Fe2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0167] _cell_length_b [4.0167] _cell_length_c [10.4349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaMnFeSi2] _chemical_formula_sum '[La2 Mn2 Fe2 Si4]' _cell_volume [168.3535] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1.0 Mn Mn1 2 0.0000 0.5000 0.2500 1.0 Fe Fe2 2 0.0000 0.5000 0.7500 1.0 Si Si3 4 0.0000 0.0000 0.3691 1.0 ]
6.034
0.009
0.2367
0.09
Mattergen
La2Cd17
data_[La6Cd51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.2207] _cell_length_b [10.2207] _cell_length_c [15.0601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2Cd17] _chemical_formula_sum '[La6 Cd51]' _cell_volume [1362.4538] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.3322 1.0 Cd Cd1 18 0.0000 0.2993 0.0000 1.0 Cd Cd2 18 0.0129 0.5064 0.1480 1.0 Cd Cd3 9 0.0000 0.5000 0.5000 1.0 Cd Cd4 6 0.0000 0.0000 0.1020 1.0 ]
8.003
0.017
0.3139
0.17
Mattergen
LiTmPtPb
data_[Li4Tm4Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7898] _cell_length_b [6.7898] _cell_length_c [6.7898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTmPtPb] _chemical_formula_sum '[Li4 Tm4 Pt4 Pb4]' _cell_volume [313.0162] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1.0 Tm Tm1 4 0.0000 0.0000 0.0000 1.0 Pt Pt2 4 0.2500 0.2500 0.7500 1.0 Pb Pb3 4 0.0000 0.0000 0.5000 1.0 ]
12.268
0.075
0.4812
0.75
Mattergen
La3HgO
data_[La18Hg6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [7.1467] _cell_length_b [7.1467] _cell_length_c [17.6147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [La3HgO] _chemical_formula_sum '[La18 Hg6 O6]' _cell_volume [779.1376] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0000 0.4746 0.7500 1.0 Hg Hg1 6 0.0000 0.0000 0.2500 1.0 O O2 6 0.0000 0.0000 0.0000 1.0 ]
8.098
0.001
0.3176
0.01
Mattergen
Tl2CdHg6
data_[Tl2Cd1Hg6] 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 [P-31m] _cell_length_a [9.3092] _cell_length_b [9.3092] _cell_length_c [3.4127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Tl2CdHg6] _chemical_formula_sum '[Tl2 Cd1 Hg6]' _cell_volume [256.1236] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3333 0.6667 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 Hg Hg2 6 0.0000 0.3295 0.1489 1.0 ]
11.182
0.031
0.4386
0.31
Mattergen
NaCe2AlS5
data_[Na4Ce8Al4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.8759] _cell_length_b [16.9958] _cell_length_c [11.9791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NaCe2AlS5] _chemical_formula_sum '[Na4 Ce8 Al4 S20]' _cell_volume [789.1037] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1928 0.0299 1.0 Ce Ce1 4 0.0000 0.1213 0.6845 1.0 Ce Ce2 4 0.0000 0.1365 0.3334 1.0 Al Al3 4 0.0000 0.4514 0.4262 1.0 S S4 4 0.0000 0.0217 0.0217 1.0 S S5 4 0.0000 0.2924 0.6978 1.0 S S6 4 0.0000 0.3285 0.3577 1.0 S S7 4 0.0000 0.3519 0.0118 1.0 S S8 4 0.0000 0.4880 0.7611 1.0 ]
4.129
0.062
0.162
0.62
Mattergen
Li2LaAu
data_[Li4La2Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1389] _cell_length_b [3.9425] _cell_length_c [12.1516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Li2LaAu] _chemical_formula_sum '[Li4 La2 Au2]' _cell_volume [198.2827] _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 0.8695 1.0 Li Li1 2 0.5000 0.0000 0.3242 1.0 La La2 2 0.5000 0.0000 0.5954 1.0 Au Au3 2 0.0000 0.0000 0.1933 1.0 ]
5.858
0.087
0.2298
0.87
Mattergen
Tb4Sm4Dy
data_[Tb8Sm8Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.7999] _cell_length_b [10.7999] _cell_length_c [5.0457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb4Sm4Dy] _chemical_formula_sum '[Tb8 Sm8 Dy2]' _cell_volume [588.5241] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1660 0.8340 0.5000 1.0 Sm Sm1 8 0.0000 0.3315 0.0000 1.0 Dy Dy2 2 0.0000 0.0000 0.0000 1.0 ]
7.898
0.051
0.3098
0.51
Mattergen
Tb2CeHgC
data_[Tb2Ce1Hg1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9778] _cell_length_b [4.9778] _cell_length_c [4.8861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2CeHgC] _chemical_formula_sum '[Tb2 Ce1 Hg1 C1]' _cell_volume [121.0713] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1.0 Ce Ce1 1 0.0000 0.0000 0.5000 1.0 Hg Hg2 1 0.5000 0.5000 0.5000 1.0 C C3 1 0.0000 0.0000 0.0000 1.0 ]
9.197
0.034
0.3608
0.34
Mattergen
Sc2AlNi
data_[Sc2Al1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5988] _cell_length_b [4.5988] _cell_length_c [3.3280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2AlNi] _chemical_formula_sum '[Sc2 Al1 Ni1]' _cell_volume [70.3843] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1.0 Al Al1 1 0.5000 0.5000 0.5000 1.0 Ni Ni2 1 0.0000 0.0000 0.5000 1.0 ]
4.143
0.073
0.1625
0.73
Mattergen
K3Cu2AgCl9
data_[K3Cu2Ag1Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.9589] _cell_length_b [6.9589] _cell_length_c [8.5544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Cu2AgCl9] _chemical_formula_sum '[K3 Cu2 Ag1 Cl9]' _cell_volume [358.7514] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.3322 1.0 K K1 1 0.0000 0.0000 0.0000 1.0 Cu Cu2 2 0.3333 0.6667 0.8397 1.0 Ag Ag3 1 0.0000 0.0000 0.5000 1.0 Cl Cl4 6 0.1724 0.3448 0.6768 1.0 Cl Cl5 3 0.0000 0.5000 0.0000 1.0 ]
3.107
0.015
0.1219
0.15
Mattergen
La8Ga2Ge
data_[La16Ga4Ge2] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8941] _cell_length_b [5.1698] _cell_length_c [7.2690] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9875] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8Ga2Ge] _chemical_formula_sum '[La16 Ga4 Ge2]' _cell_volume [671.3918] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0071 0.0000 0.7674 1.0 La La1 4 0.0906 0.5000 0.4612 1.0 La La2 4 0.1597 0.5000 0.9678 1.0 La La3 4 0.2082 0.0000 0.3125 1.0 Ga Ga4 4 0.1736 0.0000 0.7162 1.0 Ge Ge5 2 0.0000 0.5000 0.0000 1.0 ]
6.546
0.051
0.2568
0.51
Mattergen
DySi
data_[Dy8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.0328] _cell_length_b [4.0328] _cell_length_c [21.2821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [DySi] _chemical_formula_sum '[Dy8 Si8]' _cell_volume [346.1238] _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 [ Dy Dy0 8 0.0000 0.0000 0.3042 1.0 Si Si1 8 0.0000 0.0000 0.1621 1.0 ]
7.315
0.044
0.2869
0.44
Mattergen
Tb(PrTm)3
data_[Tb2Pr6Tm6] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.6336] _cell_length_b [9.6336] _cell_length_c [5.8087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tb(PrTm)3] _chemical_formula_sum '[Tb2 Pr6 Tm6]' _cell_volume [466.8591] _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 0.3333 0.6667 0.2500 1.0 Pr Pr1 6 0.0508 0.8055 0.2500 1.0 Tm Tm2 6 0.0958 0.6146 0.7500 1.0 ]
7.743
0.028
0.3037
0.28
Mattergen
CdTeRhO6
data_[Cd2Te2Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2579] _cell_length_b [5.2579] _cell_length_c [9.7660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CdTeRhO6] _chemical_formula_sum '[Cd2 Te2 Rh2 O12]' _cell_volume [233.8119] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1.0 Te Te1 2 0.3333 0.6667 0.2500 1.0 Rh Rh2 2 0.3333 0.6667 0.7500 1.0 O O3 12 0.0052 0.3678 0.1392 1.0 ]
6.234
0.0
0.2445
0.0
Mattergen
Ce2Y3Er6Sc
data_[Ce4Y6Er12Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0497] _cell_length_b [10.4755] _cell_length_c [11.5825] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Y3Er6Sc] _chemical_formula_sum '[Ce4 Y6 Er12 Sc2]' _cell_volume [722.8763] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3338 0.0000 1.0 Y Y1 4 0.0000 0.1659 0.5000 1.0 Y Y2 2 0.0000 0.5000 0.5000 1.0 Er Er3 8 0.2482 0.1663 0.2458 1.0 Er Er4 4 0.2490 0.5000 0.2461 1.0 Sc Sc5 2 0.0000 0.0000 0.0000 1.0 ]
7.33
0.057
0.2875
0.57
Mattergen
Yb2Si
data_[Yb8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4071] _cell_length_b [4.8217] _cell_length_c [8.9759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Yb2Si] _chemical_formula_sum '[Yb8 Si4]' _cell_volume [320.5749] _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 [ Yb Yb0 4 0.0199 0.2500 0.8171 1.0 Yb Yb1 4 0.1586 0.2500 0.4251 1.0 Si Si2 4 0.2497 0.7500 0.6041 1.0 ]
7.753
0.0
0.3041
0.0
Mattergen
Tb(NiP)2
data_[Tb2Ni4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9945] _cell_length_b [3.9945] _cell_length_c [9.0978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Tb(NiP)2] _chemical_formula_sum '[Tb2 Ni4 P4]' _cell_volume [145.1655] _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 0.7524 1.0 Ni Ni1 2 0.0000 0.0000 0.5000 1.0 Ni Ni2 2 0.0000 0.5000 0.1178 1.0 P P3 2 0.0000 0.0000 0.0000 1.0 P P4 2 0.0000 0.5000 0.3692 1.0 ]
7.739
0.021
0.3036
0.21
Mattergen
Ba6Te2SeI3
data_[Ba12Te4Se2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5008] _cell_length_b [14.7399] _cell_length_c [8.6963] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0251] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6Te2SeI3] _chemical_formula_sum '[Ba12 Te4 Se2 I6]' _cell_volume [1030.1300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2340 0.1608 0.2207 1.0 Ba Ba1 4 0.2463 0.0000 0.7763 1.0 Te Te2 4 0.0000 0.3341 0.0000 1.0 Se Se3 2 0.0000 0.0000 0.0000 1.0 I I4 4 0.0000 0.1711 0.5000 1.0 I I5 2 0.0000 0.5000 0.5000 1.0 ]
4.961
0.099
0.1946
0.99
Mattergen
BaCdHg2Pb
data_[Ba2Cd2Hg4Pb2] 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 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.9286] _cell_length_b [4.9286] _cell_length_c [12.9600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BaCdHg2Pb] _chemical_formula_sum '[Ba2 Cd2 Hg4 Pb2]' _cell_volume [314.8160] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1.0 Cd Cd1 2 0.0000 0.5000 0.2500 1.0 Hg Hg2 4 0.0000 0.0000 0.3893 1.0 Pb Pb3 2 0.0000 0.5000 0.7500 1.0 ]
9.053
0.021
0.3551
0.21
Mattergen
K2LaSmO4
data_[K2La1Sm1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.3334] _cell_length_b [3.6537] _cell_length_c [6.6381] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5806] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2LaSmO4] _chemical_formula_sum '[K2 La1 Sm1 O4]' _cell_volume [145.6039] _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 K K1 1 0.5000 0.0000 0.5000 1.0 La La2 1 0.5000 0.5000 0.0000 1.0 Sm Sm3 1 0.0000 0.0000 0.0000 1.0 O O4 2 0.2238 0.5000 0.1897 1.0 O O5 2 0.2627 0.0000 0.8098 1.0 ]
4.921
0.012
0.193
0.12
Mattergen
Dy5ErAl3
data_[Dy10Er2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.0387] _cell_length_b [9.0387] _cell_length_c [6.6381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Dy5ErAl3] _chemical_formula_sum '[Dy10 Er2 Al6]' _cell_volume [469.6602] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.3333 0.7500 1.0 Dy Dy1 4 0.3333 0.6667 0.5000 1.0 Er Er2 2 0.0000 0.0000 0.0000 1.0 Al Al3 6 0.0000 0.3325 0.2500 1.0 ]
7.5
0.02
0.2942
0.2
Mattergen
CeCrSb3
data_[Ce4Cr4Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [12.9364] _cell_length_b [6.2799] _cell_length_c [6.1443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [CeCrSb3] _chemical_formula_sum '[Ce4 Cr4 Sb12]' _cell_volume [499.1600] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.3077 0.0034 0.2500 1.0 Cr Cr1 4 0.0942 0.7500 0.0000 1.0 Sb Sb2 4 0.0627 0.0994 0.2500 1.0 Sb Sb3 4 0.2263 0.5021 0.2500 1.0 Sb Sb4 4 0.4989 0.7500 0.0000 1.0 ]
7.417
0.0
0.2909
0.0
Mattergen
Zn2In
data_[Zn8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.0764] _cell_length_b [5.0764] _cell_length_c [9.5970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Zn2In] _chemical_formula_sum '[Zn8 In4]' _cell_volume [247.3112] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.1801 0.3199 0.0000 1.0 In In1 4 0.0000 0.0000 0.2500 1.0 ]
6.597
0.086
0.2588
0.86
Mattergen
TmB
data_[Tm4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5105] _cell_length_b [12.4830] _cell_length_c [3.1784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmB] _chemical_formula_sum '[Tm4 B4]' _cell_volume [139.2826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.3742 0.7500 1.0 B B1 4 0.0000 0.0253 0.7500 1.0 ]
8.572
0.074
0.3362
0.74
Mattergen
CeAgI4
data_[Ce2Ag2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7352] _cell_length_b [4.5379] _cell_length_c [7.6839] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeAgI4] _chemical_formula_sum '[Ce2 Ag2 I8]' _cell_volume [527.1266] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.5000 1.0 Ag Ag1 2 0.0000 0.0000 0.0000 1.0 I I2 4 0.1099 0.5000 0.9463 1.0 I I3 4 0.1271 0.0000 0.4695 1.0 ]
4.761
0.027
0.1867
0.27
Mattergen
La2TlCoC
data_[La2Tl1Co1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5328] _cell_length_b [5.5328] _cell_length_c [3.7021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TlCoC] _chemical_formula_sum '[La2 Tl1 Co1 C1]' _cell_volume [113.3284] _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 0.0000 1.0 Tl Tl1 1 0.5000 0.5000 0.5000 1.0 Co Co2 1 0.0000 0.0000 0.5000 1.0 C C3 1 0.0000 0.0000 0.0000 1.0 ]
8.105
0.097
0.3179
0.97
Mattergen
LaCe3(PrTe3)2
data_[La2Ce6Pr4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7793] _cell_length_b [13.4695] _cell_length_c [7.8815] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2651] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaCe3(PrTe3)2] _chemical_formula_sum '[La2 Ce6 Pr4 Te12]' _cell_volume [779.6027] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1.0 Ce Ce1 4 0.0000 0.1664 0.5000 1.0 Ce Ce2 2 0.0000 0.5000 0.5000 1.0 Pr Pr3 4 0.0000 0.3329 0.0000 1.0 Te Te4 8 0.2482 0.3328 0.7461 1.0 Te Te5 4 0.2496 0.5000 0.2530 1.0 ]
6.844
0.002
0.2685
0.02
Mattergen
Ca2PrNbO6
data_[Ca6Pr3Nb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.8010] _cell_length_b [5.8010] _cell_length_c [15.0845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ca2PrNbO6] _chemical_formula_sum '[Ca6 Pr3 Nb3 O18]' _cell_volume [439.6161] _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 0.4705 1.0 Ca Ca1 3 0.0000 0.0000 0.9723 1.0 Pr Pr2 3 0.0000 0.0000 0.1955 1.0 Nb Nb3 3 0.0000 0.0000 0.6847 1.0 O O4 9 0.0126 0.3937 0.4138 1.0 O O5 9 0.0669 0.6781 0.2580 1.0 ]
4.646
0.036
0.1822
0.36
Mattergen
Yb(NiSn)2
data_[Yb2Ni4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3943] _cell_length_b [4.3943] _cell_length_c [10.6615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Yb(NiSn)2] _chemical_formula_sum '[Yb2 Ni4 Sn4]' _cell_volume [205.8701] _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 [ Yb Yb0 2 0.0000 0.0000 0.0000 1.0 Ni Ni1 4 0.0000 0.5000 0.2500 1.0 Sn Sn2 4 0.0000 0.0000 0.3648 1.0 ]
8.515
0.065
0.334
0.65
Mattergen
Cs2PbS3
data_[Cs8Pb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.3615] _cell_length_b [9.0624] _cell_length_c [7.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2936] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cs2PbS3] _chemical_formula_sum '[Cs8 Pb4 S12]' _cell_volume [893.5562] _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 0.1593 0.3429 0.1897 1.0 Pb Pb1 4 0.0000 0.0835 0.7500 1.0 S S2 8 0.1318 0.0408 0.4864 1.0 S S3 4 0.0000 0.3561 0.7500 1.0 ]
4.231
0.084
0.166
0.84
Mattergen
Hg2Te
data_[Hg4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.8937] _cell_length_b [7.2350] _cell_length_c [4.6974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Hg2Te] _chemical_formula_sum '[Hg4 Te2]' _cell_volume [200.3029] _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 0.1967 0.6176 0.0000 1.0 Te Te1 2 0.0000 0.0000 0.0000 1.0 ]
8.767
0.084
0.3439
0.84
Mattergen
LuVRu2
data_[Lu4V4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3269] _cell_length_b [6.3269] _cell_length_c [6.3269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuVRu2] _chemical_formula_sum '[Lu4 V4 Ru8]' _cell_volume [253.2668] _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 [ Lu Lu0 4 0.0000 0.0000 0.0000 1.0 V V1 4 0.0000 0.0000 0.5000 1.0 Ru Ru2 8 0.2500 0.2500 0.2500 1.0 ]
11.226
0.068
0.4403
0.68
Mattergen
Eu2PbO
data_[Eu6Pb3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7130] _cell_length_b [3.7130] _cell_length_c [24.6229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Eu2PbO] _chemical_formula_sum '[Eu6 Pb3 O3]' _cell_volume [293.9786] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 6 0.0000 0.0000 0.2767 1.0 Pb Pb1 3 -0.0000 -0.0000 0.5000 1.0 O O2 3 0.0000 0.0000 0.0000 1.0 ]
8.932
0.095
0.3504
0.95
Mattergen
Na2CaSnBi2
data_[Na4Ca2Sn2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.7723] _cell_length_b [9.0528] _cell_length_c [7.2865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Na2CaSnBi2] _chemical_formula_sum '[Na4 Ca2 Sn2 Bi4]' _cell_volume [380.7585] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.1520 0.3049 1.0 Na Na1 2 0.5000 0.0386 0.0109 1.0 Ca Ca2 2 0.0000 0.4886 0.0132 1.0 Sn Sn3 2 0.5000 0.3139 0.6916 1.0 Bi Bi4 2 0.0000 0.1973 0.7596 1.0 Bi Bi5 2 0.5000 0.3460 0.2655 1.0 ]
5.432
0.065
0.2131
0.65
Mattergen
RbTl(InCl4)2
data_[Rb2Tl2In4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.1103] _cell_length_b [7.1103] _cell_length_c [16.1245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [RbTl(InCl4)2] _chemical_formula_sum '[Rb2 Tl2 In4 Cl16]' _cell_volume [815.1994] _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 0.5000 0.7500 1.0 Tl Tl1 2 0.0000 0.0000 0.0000 1.0 In In2 2 0.0000 0.0000 0.5000 1.0 In In3 2 0.0000 0.5000 0.2500 1.0 Cl Cl4 8 0.1466 0.7412 0.1677 1.0 Cl Cl5 8 0.1538 0.2398 0.5804 1.0 ]
3.272
0.0
0.1283
0.0
Mattergen
RbCd(FeI4)2
data_[Rb2Cd2Fe4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1931] _cell_length_b [8.3817] _cell_length_c [10.7255] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6731] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbCd(FeI4)2] _chemical_formula_sum '[Rb2 Cd2 Fe4 I16]' _cell_volume [1086.3249] _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 0.5000 1.0 Cd Cd1 2 0.0000 0.0000 0.0000 1.0 Fe Fe2 4 0.1156 0.5000 0.7855 1.0 I I3 8 0.0177 0.2535 0.2102 1.0 I I4 4 0.1936 0.5000 0.5760 1.0 I I5 4 0.2496 0.0000 0.0083 1.0 ]
4.05
0.026
0.1589
0.26
Mattergen
NdHo2MgAu4
data_[Nd3Ho6Mg3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9983] _cell_length_b [4.9983] _cell_length_c [25.2119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdHo2MgAu4] _chemical_formula_sum '[Nd3 Ho6 Mg3 Au12]' _cell_volume [545.4810] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1.0 Ho Ho1 6 0.0000 0.0000 0.2423 1.0 Mg Mg2 3 -0.0000 -0.0000 0.5000 1.0 Au Au3 6 0.0000 0.0000 0.1234 1.0 Au Au4 6 0.0000 0.0000 0.3857 1.0 ]
11.747
0.049
0.4608
0.49
Mattergen
Tm3Pd2Pb3
data_[Tm3Pd2Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8318] _cell_length_b [7.8318] _cell_length_c [3.6394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Pd2Pb3] _chemical_formula_sum '[Tm3 Pd2 Pb3]' _cell_volume [193.3210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.5943 0.5000 1.0 Pd Pd1 2 0.3333 0.6667 0.0000 1.0 Pb Pb2 3 0.0000 0.2490 0.0000 1.0 ]
11.521
0.0
0.4519
0.0
Mattergen
La6Ru2RhAu
data_[La18Ru6Rh3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.2888] _cell_length_b [7.2888] _cell_length_c [19.9618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [La6Ru2RhAu] _chemical_formula_sum '[La18 Ru6 Rh3 Au3]' _cell_volume [918.4318] _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 0.0098 0.3532 0.0812 1.0 La La1 9 0.0240 0.6853 0.5864 1.0 Ru Ru2 3 0.0000 0.0000 0.0049 1.0 Ru Ru3 3 0.0000 0.0000 0.5013 1.0 Rh Rh4 3 0.0000 0.0000 0.6658 1.0 Au Au5 3 0.0000 0.0000 0.1670 1.0 ]
7.244
0.054
0.2841
0.54
Mattergen
LiY2HoIn4
data_[Li3Y6Ho3In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1955] _cell_length_b [5.1955] _cell_length_c [26.0185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiY2HoIn4] _chemical_formula_sum '[Li3 Y6 Ho3 In12]' _cell_volume [608.2190] _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 Y Y1 6 0.0000 0.0000 0.2462 1.0 Ho Ho2 3 0.0000 0.0000 0.0000 1.0 In In3 6 0.0000 0.0000 0.1259 1.0 In In4 6 0.0000 0.0000 0.3766 1.0 ]
6.626
0.02
0.2599
0.2
Mattergen
CeYCO
data_[Ce3Y3C3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5717] _cell_length_b [3.5717] _cell_length_c [17.3958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeYCO] _chemical_formula_sum '[Ce3 Y3 C3 O3]' _cell_volume [192.1830] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0034 1.0 Y Y1 3 0.0000 0.0000 0.5002 1.0 C C2 3 0.0000 0.0000 0.7492 1.0 O O3 3 0.0000 0.0000 0.2472 1.0 ]
6.663
0.007
0.2614
0.07
Mattergen
LaZn3Ni
data_[La4Zn12Ni4] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.5228] _cell_length_b [10.0578] _cell_length_c [5.6245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaZn3Ni] _chemical_formula_sum '[La4 Zn12 Ni4]' _cell_volume [368.9980] _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 0.2622 0.2500 1.0 Zn Zn1 8 0.2104 0.0000 0.0000 1.0 Zn Zn2 4 0.0000 0.3910 0.7500 1.0 Ni Ni3 4 0.0000 0.1493 0.7500 1.0 ]
7.089
0.045
0.2781
0.45
Mattergen
Tm4Cu3Pd
data_[Tm4Cu3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6569] _cell_length_b [4.4497] _cell_length_c [10.3464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Tm4Cu3Pd] _chemical_formula_sum '[Tm4 Cu3 Pd1]' _cell_volume [168.3552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.1401 1.0 Tm Tm1 1 0.0000 0.5000 0.8591 1.0 Tm Tm2 1 0.5000 0.0000 0.6401 1.0 Tm Tm3 1 0.5000 0.5000 0.3604 1.0 Cu Cu4 1 0.0000 0.0000 0.4270 1.0 Cu Cu5 1 0.0000 0.5000 0.5736 1.0 Cu Cu6 1 0.5000 0.0000 0.9200 1.0 Pd Pd7 1 0.5000 0.5000 0.0797 1.0 ]
9.595
0.006
0.3764
0.06
Mattergen
NdTm(InSe2)2
data_[Nd1Tm1In2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2726] _cell_length_b [4.1936] _cell_length_c [8.1016] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3356] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdTm(InSe2)2] _chemical_formula_sum '[Nd1 Tm1 In2 Se4]' _cell_volume [235.8603] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.0000 1.0 Tm Tm1 1 0.0000 0.0000 0.0000 1.0 In In2 1 0.0000 0.5000 0.5000 1.0 In In3 1 0.5000 0.0000 0.5000 1.0 Se Se4 2 0.2253 0.5000 0.2075 1.0 Se Se5 2 0.2518 0.0000 0.7869 1.0 ]
6.045
0.026
0.2371
0.26
Mattergen
Rb2SbPd
data_[Rb8Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.2633] _cell_length_b [11.2703] _cell_length_c [7.7347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Rb2SbPd] _chemical_formula_sum '[Rb8 Sb4 Pd4]' _cell_volume [633.1589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1735 0.3270 1.0 Rb Rb1 4 0.5000 0.1632 0.7034 1.0 Sb Sb2 2 0.0000 0.0000 0.7328 1.0 Sb Sb3 2 0.5000 0.0000 0.1903 1.0 Pd Pd4 4 0.2021 0.0000 0.0081 1.0 ]
4.187
0.075
0.1642
0.75
Mattergen
Tl2GeSbSe5
data_[Tl8Ge4Sb4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9529] _cell_length_b [19.4522] _cell_length_c [13.5674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tl2GeSbSe5] _chemical_formula_sum '[Tl8 Ge4 Sb4 Se20]' _cell_volume [1043.2442] _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 [ Tl Tl0 4 0.0000 0.1193 0.6805 1.0 Tl Tl1 4 0.0000 0.1308 0.3313 1.0 Ge Ge2 4 0.0000 0.4446 0.4210 1.0 Sb Sb3 4 0.0000 0.2069 0.0338 1.0 Se Se4 4 0.0000 0.0351 0.0295 1.0 Se Se5 4 0.0000 0.2913 0.6765 1.0 Se Se6 4 0.0000 0.3260 0.3724 1.0 Se Se7 4 0.0000 0.3399 0.0011 1.0 Se Se8 4 0.0000 0.4883 0.7779 1.0 ]
6.354
0.057
0.2492
0.57
Mattergen
EuSn3Pt
data_[Eu2Sn6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.8942] _cell_length_b [4.8942] _cell_length_c [11.3005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [EuSn3Pt] _chemical_formula_sum '[Eu2 Sn6 Pt2]' _cell_volume [270.6821] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.0000 0.0000 0.0078 1.0 Sn Sn1 4 0.0000 0.5000 0.2539 1.0 Sn Sn2 2 0.0000 0.0000 0.5881 1.0 Pt Pt3 2 0.0000 0.0000 0.3559 1.0 ]
8.627
0.029
0.3384
0.29
Mattergen
TmAlGa6
data_[Tm1Al1Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5089] _cell_length_b [5.5089] _cell_length_c [5.7656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TmAlGa6] _chemical_formula_sum '[Tm1 Al1 Ga6]' _cell_volume [151.5304] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 Ga Ga2 6 0.0000 0.5000 0.2551 1.0 ]
6.731
0.097
0.264
0.97
Mattergen
TaCrGe
data_[Ta3Cr3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7747] _cell_length_b [6.7747] _cell_length_c [3.3458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TaCrGe] _chemical_formula_sum '[Ta3 Cr3 Ge3]' _cell_volume [132.9892] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.4021 0.5000 1.0 Cr Cr1 3 0.0000 0.7422 0.0000 1.0 Ge Ge2 2 0.3333 0.6667 0.0000 1.0 Ge Ge3 1 0.0000 0.0000 0.5000 1.0 ]
11.447
0.045
0.449
0.45
Mattergen
K2SBr6
data_[K4S2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4541] _cell_length_b [7.4339] _cell_length_c [12.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2SBr6] _chemical_formula_sum '[K4 S2 Br12]' _cell_volume [586.8495] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2417 0.5325 0.2487 1.0 S S1 2 0.5000 0.0000 0.5000 1.0 Br Br2 4 0.2118 0.7099 0.9763 1.0 Br Br3 4 0.2755 0.2327 0.9836 1.0 Br Br4 4 0.3044 0.0042 0.2631 1.0 ]
3.337
0.053
0.1309
0.53
Mattergen
Tm3In3Ir2
data_[Tm3In3Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6025] _cell_length_b [7.6025] _cell_length_c [3.5872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3In3Ir2] _chemical_formula_sum '[Tm3 In3 Ir2]' _cell_volume [179.5551] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.4228 0.5000 1.0 In In1 3 0.0000 0.7650 0.0000 1.0 Ir Ir2 2 0.3333 0.6667 0.0000 1.0 ]
11.428
0.0
0.4483
0.0
Mattergen
SmTmInAg
data_[Sm4Tm4In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4714] _cell_length_b [7.4714] _cell_length_c [7.4714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmTmInAg] _chemical_formula_sum '[Sm4 Tm4 In4 Ag4]' _cell_volume [417.0606] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1.0 Tm Tm1 4 0.0000 0.0000 0.0000 1.0 In In2 4 0.2500 0.2500 0.2500 1.0 Ag Ag3 4 0.2500 0.2500 0.7500 1.0 ]
8.632
0.051
0.3386
0.51
Mattergen
CsCa(OsO4)2
data_[Cs1Ca1Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0912] _cell_length_b [6.0912] _cell_length_c [8.4638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CsCa(OsO4)2] _chemical_formula_sum '[Cs1 Ca1 Os2 O8]' _cell_volume [271.9578] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Ca Ca1 1 0.0000 0.0000 0.5000 1.0 Os Os2 2 0.3333 0.6667 0.2596 1.0 O O3 6 0.1727 0.3455 0.3279 1.0 O O4 2 0.3333 0.6667 0.0502 1.0 ]
4.161
0.041
0.1632
0.41
Mattergen
ErZr2Nb
data_[Er1Zr2Nb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5916] _cell_length_b [3.5916] _cell_length_c [7.3718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErZr2Nb] _chemical_formula_sum '[Er1 Zr2 Nb1]' _cell_volume [95.0955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 2 0.0000 0.0000 0.2058 1.0 Nb Nb2 1 0.5000 0.5000 0.0000 1.0 ]
7.729
0.095
0.3032
0.95
Mattergen
Cd(InAu)2
data_[Cd2In4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4981] _cell_length_b [7.4981] _cell_length_c [4.0515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd(InAu)2] _chemical_formula_sum '[Cd2 In4 Au4]' _cell_volume [227.7811] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1.0 In In1 4 0.1623 0.3377 0.5000 1.0 Au Au2 4 0.1413 0.6413 0.0000 1.0 ]
10.731
0.082
0.4209
0.82
Mattergen
SrTlSn
data_[Sr4Tl4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5605] _cell_length_b [4.9390] _cell_length_c [8.1211] _cell_angle_alpha [90.0000] _cell_angle_beta [128.5187] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTlSn] _chemical_formula_sum '[Sr4 Tl4 Sn4]' _cell_volume [394.1809] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0577 0.5000 0.3077 1.0 Tl Tl1 4 0.1632 0.0000 0.0740 1.0 Sn Sn2 4 0.1558 0.0000 0.6752 1.0 ]
6.921
0.019
0.2715
0.19
Mattergen
Be15(NiPd)2
data_[Be45Ni6Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2793] _cell_length_b [7.2793] _cell_length_c [10.9394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Be15(NiPd)2] _chemical_formula_sum '[Be45 Ni6 Pd6]' _cell_volume [502.0058] _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 [ Be Be0 18 0.0000 0.3057 0.0000 1.0 Be Be1 18 0.0047 0.5023 0.1594 1.0 Be Be2 9 0.0000 0.5000 0.5000 1.0 Ni Ni3 6 0.0000 0.0000 0.1023 1.0 Pd Pd4 6 0.0000 0.0000 0.3510 1.0 ]
4.618
0.087
0.1811
0.87
Mattergen
K2In3SnPt4
data_[K2In3Sn1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7888] _cell_length_b [4.7888] _cell_length_c [10.6805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [K2In3SnPt4] _chemical_formula_sum '[K2 In3 Sn1 Pt4]' _cell_volume [244.9334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.7634 1.0 In In1 2 0.0000 0.5000 0.1229 1.0 In In2 1 0.0000 0.0000 0.5000 1.0 Sn Sn3 1 0.5000 0.5000 0.5000 1.0 Pt Pt4 2 0.0000 0.5000 0.3790 1.0 Pt Pt5 1 0.0000 0.0000 0.0000 1.0 Pt Pt6 1 0.5000 0.5000 0.0000 1.0 ]
8.961
0.037
0.3515
0.37
Mattergen
Cd12Pd5Pt2
data_[Cd24Pd10Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5009] _cell_length_b [9.2281] _cell_length_c [7.2760] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd12Pd5Pt2] _chemical_formula_sum '[Cd24 Pd10 Pt4]' _cell_volume [759.6719] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.1076 0.2621 0.3853 1.0 Cd Cd1 8 0.1703 0.1703 0.7983 1.0 Cd Cd2 4 0.0966 0.5000 0.7438 1.0 Cd Cd3 4 0.1129 0.0000 0.1463 1.0 Pd Pd4 4 0.1242 0.5000 0.1310 1.0 Pd Pd5 4 0.2455 0.0000 0.5039 1.0 Pd Pd6 2 0.0000 0.0000 0.5000 1.0 Pt Pt7 4 0.0000 0.2562 0.0000 1.0 ]
9.929
0.093
0.3895
0.93
Mattergen
Sr2Si2Ge
data_[Sr8Si8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6498] _cell_length_b [4.6950] _cell_length_c [10.5672] _cell_angle_alpha [90.0000] _cell_angle_beta [114.5789] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Si2Ge] _chemical_formula_sum '[Sr8 Si8 Ge4]' _cell_volume [525.6097] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1077 0.0000 0.9098 1.0 Sr Sr1 4 0.2185 0.5000 0.6514 1.0 Si Si2 4 0.0395 0.0000 0.4159 1.0 Si Si3 4 0.1027 0.5000 0.1100 1.0 Ge Ge4 4 0.0463 0.5000 0.3129 1.0 ]
3.842
0.074
0.1507
0.74
Mattergen
LiFeF4
data_[Li4Fe4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.3507] _cell_length_b [6.3507] _cell_length_c [6.7828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LiFeF4] _chemical_formula_sum '[Li4 Fe4 F16]' _cell_volume [273.5572] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1.0 Fe Fe1 4 0.0000 0.0000 0.0000 1.0 F F2 16 0.0000 0.2026 0.3039 1.0 ]
3.37
0.097
0.1322
0.97
Mattergen
Tl3Cd
data_[Tl12Cd4] 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 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6383] _cell_length_b [13.5947] _cell_length_c [9.7681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tl3Cd] _chemical_formula_sum '[Tl12 Cd4]' _cell_volume [483.1460] _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 [ Tl Tl0 8 0.0000 0.3714 0.0329 1.0 Tl Tl1 4 0.0000 0.0317 0.2500 1.0 Cd Cd2 4 0.0000 0.2530 0.7500 1.0 ]
9.975
0.032
0.3913
0.32
Mattergen
SrPr2(TlS2)3
data_[Sr2Pr4Tl6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3884] _cell_length_b [12.7927] _cell_length_c [7.6586] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6832] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrPr2(TlS2)3] _chemical_formula_sum '[Sr2 Pr4 Tl6 S12]' _cell_volume [685.7207] _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 Pr Pr1 4 0.0000 0.3328 0.0000 1.0 Tl Tl2 4 0.0000 0.1652 0.5000 1.0 Tl Tl3 2 0.0000 0.5000 0.5000 1.0 S S4 8 0.2461 0.1736 0.2168 1.0 S S5 4 0.2233 0.5000 0.2128 1.0 ]
5.691
0.052
0.2232
0.52
Mattergen
Ce2Sm(HoP2)3
data_[Ce4Sm2Ho6P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0059] _cell_length_b [12.1330] _cell_length_c [6.9870] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5190] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Sm(HoP2)3] _chemical_formula_sum '[Ce4 Sm2 Ho6 P12]' _cell_volume [559.7816] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3332 0.0000 1.0 Sm Sm1 2 0.0000 0.0000 0.0000 1.0 Ho Ho2 4 0.0000 0.1661 0.5000 1.0 Ho Ho3 2 0.0000 0.5000 0.5000 1.0 P P4 8 0.2471 0.3319 0.7454 1.0 P P5 4 0.2491 0.5000 0.2555 1.0 ]
6.593
0.002
0.2586
0.02
Mattergen
TiIn2GaCl6
data_[Ti3In6Ga3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.4938] _cell_length_b [7.4938] _cell_length_c [18.3289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TiIn2GaCl6] _chemical_formula_sum '[Ti3 In6 Ga3 Cl18]' _cell_volume [891.3883] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.6789 1.0 In In1 3 0.0000 0.0000 0.4602 1.0 In In2 3 0.0000 0.0000 0.9677 1.0 Ga Ga3 3 0.0000 0.0000 0.1875 1.0 Cl Cl4 9 0.0326 0.4405 0.4175 1.0 Cl Cl5 9 0.1076 0.7289 0.2636 1.0 ]
3.129
0.049
0.1227
0.49
Mattergen
CsRu2PtO8
data_[Cs1Ru2Pt1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.1747] _cell_length_b [5.1747] _cell_length_c [9.6133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [CsRu2PtO8] _chemical_formula_sum '[Cs1 Ru2 Pt1 O8]' _cell_volume [222.9282] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 2 0.3333 0.6667 0.3027 1.0 Pt Pt2 1 0.0000 0.0000 0.5000 1.0 O O3 6 0.0191 0.6843 0.3772 1.0 O O4 2 0.3333 0.6667 0.1199 1.0 ]
4.902
0.076
0.1923
0.76
Mattergen
La3IN2
data_[La6I2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4217] _cell_length_b [4.0781] _cell_length_c [12.7178] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5434] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La3IN2] _chemical_formula_sum '[La6 I2 N4]' _cell_volume [377.1360] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.1579 0.2500 0.7747 1.0 La La1 2 0.1656 0.2500 0.4548 1.0 La La2 2 0.3857 0.2500 0.0833 1.0 I I3 2 0.4393 0.7500 0.6453 1.0 N N4 2 0.0038 0.7500 0.4059 1.0 N N5 2 0.4359 0.2500 0.9068 1.0 ]
5.034
0.078
0.1975
0.78
Mattergen
CaCu2Rh3
data_[Ca1Cu2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2849] _cell_length_b [5.2849] _cell_length_c [4.1329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaCu2Rh3] _chemical_formula_sum '[Ca1 Cu2 Rh3]' _cell_volume [99.9650] _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 Cu Cu1 2 0.3333 0.6667 0.0000 1.0 Rh Rh2 3 0.0000 0.5000 0.5000 1.0 ]
7.905
0.091
0.3101
0.91
Mattergen
CaSiAu
data_[Ca4Si4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7077] _cell_length_b [5.7788] _cell_length_c [8.2966] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CaSiAu] _chemical_formula_sum '[Ca4 Si4 Au4]' _cell_volume [251.4190] _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 0.2024 0.1261 0.8752 1.0 Si Si1 4 0.2068 0.6026 0.0253 1.0 Au Au2 4 0.3865 0.6282 0.7797 1.0 ]
7.004
0.042
0.2747
0.42
Mattergen
La3Pr2HoAs6
data_[La6Pr4Ho2As12] 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 Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7719] _cell_length_b [4.3111] _cell_length_c [8.6396] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3872] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Pr2HoAs6] _chemical_formula_sum '[La6 Pr4 Ho2 As12]' _cell_volume [680.1768] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1671 0.0000 0.8343 1.0 La La1 2 0.0000 0.5000 0.5000 1.0 Pr Pr2 4 0.1656 0.0000 0.3317 1.0 Ho Ho3 2 0.0000 0.5000 0.0000 1.0 As As4 4 0.0001 0.0000 0.7600 1.0 As As5 4 0.1627 0.5000 0.0823 1.0 As As6 4 0.1671 0.5000 0.5822 1.0 ]
6.411
0.011
0.2515
0.11
Mattergen
TmCoSn3
data_[Tm4Co4Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4695] _cell_length_b [23.9100] _cell_length_c [4.3539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TmCoSn3] _chemical_formula_sum '[Tm4 Co4 Sn12]' _cell_volume [465.2789] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.1681 0.5000 1.0 Co Co1 4 0.0000 0.3884 0.0000 1.0 Sn Sn2 4 0.0000 0.0609 0.0000 1.0 Sn Sn3 4 0.0000 0.2858 0.0000 1.0 Sn Sn4 4 0.0000 0.4388 0.5000 1.0 ]
8.337
0.08
0.327
0.8
Mattergen
Cs3Ce3NdSe8
data_[Cs9Ce9Nd3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7159] _cell_length_b [8.7159] _cell_length_c [25.4220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs3Ce3NdSe8] _chemical_formula_sum '[Cs9 Ce9 Nd3 Se24]' _cell_volume [1672.4911] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 9 0.0000 0.5000 0.5000 1.0 Ce Ce1 9 0.0000 0.5000 0.0000 1.0 Nd Nd2 3 0.0000 0.0000 0.0000 1.0 Se Se3 18 0.0041 0.5020 0.2718 1.0 Se Se4 6 0.0000 0.0000 0.2712 1.0 ]
4.751
0.0
0.1864
0.0
Mattergen
Hg4Br
data_[Hg32Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.7302] _cell_length_b [10.7302] _cell_length_c [10.7302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Hg4Br] _chemical_formula_sum '[Hg32 Br8]' _cell_volume [1235.4328] _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 [ Hg Hg0 12 0.0000 0.0000 0.3438 1.0 Hg Hg1 12 0.0000 0.2500 0.5000 1.0 Hg Hg2 8 0.1073 0.1073 0.1073 1.0 Br Br3 8 0.2388 0.7612 0.2388 1.0 ]
9.487
0.089
0.3721
0.89
Mattergen
LaPrMgHg
data_[La4Pr4Mg4Hg4] 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 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8100] _cell_length_b [7.8100] _cell_length_c [7.8100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaPrMgHg] _chemical_formula_sum '[La4 Pr4 Mg4 Hg4]' _cell_volume [476.3863] _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 0.2500 0.2500 0.2500 1.0 Pr Pr1 4 0.2500 0.2500 0.7500 1.0 Mg Mg2 4 0.0000 0.0000 0.0000 1.0 Hg Hg3 4 0.0000 0.0000 0.5000 1.0 ]
7.037
0.06
0.276
0.6
Mattergen
Li5Rh
data_[Li10Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5547] _cell_length_b [2.7111] _cell_length_c [15.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Li5Rh] _chemical_formula_sum '[Li10 Rh2]' _cell_volume [190.3468] _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 0.3389 1.0 Li Li1 2 0.0000 0.0000 0.6594 1.0 Li Li2 2 0.0000 0.0000 0.9823 1.0 Li Li3 2 0.5000 0.0000 0.2459 1.0 Li Li4 2 0.5000 0.0000 0.5460 1.0 Rh Rh5 2 0.5000 0.0000 0.8941 1.0 ]
2.401
0.021
0.0942
0.21
Mattergen
Tb2GaSi3Pd4
data_[Tb2Ga1Si3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1934] _cell_length_b [4.1934] _cell_length_c [10.1255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2GaSi3Pd4] _chemical_formula_sum '[Tb2 Ga1 Si3 Pd4]' _cell_volume [178.0510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.7510 1.0 Ga Ga1 1 0.5000 0.5000 0.5000 1.0 Si Si2 2 0.0000 0.5000 0.1312 1.0 Si Si3 1 0.0000 0.0000 0.5000 1.0 Pd Pd4 2 0.0000 0.5000 0.3667 1.0 Pd Pd5 1 0.0000 0.0000 0.0000 1.0 Pd Pd6 1 0.5000 0.5000 0.0000 1.0 ]
8.37
0.028
0.3283
0.28
Mattergen
Rb3Ce2PdSe6
data_[Rb6Ce4Pd2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7824] _cell_length_b [12.2603] _cell_length_c [8.5262] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3350] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Ce2PdSe6] _chemical_formula_sum '[Rb6 Ce4 Pd2 Se12]' _cell_volume [762.8193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1702 0.5000 1.0 Rb Rb1 2 0.0000 0.5000 0.5000 1.0 Ce Ce2 4 0.0000 0.3333 0.0000 1.0 Pd Pd3 2 0.0000 0.0000 0.0000 1.0 Se Se4 8 0.2163 0.1501 0.1762 1.0 Se Se5 4 0.2027 0.5000 0.2226 1.0 ]
4.862
0.09
0.1907
0.9
Mattergen
Tm5Mg4Sc
data_[Tm5Mg4Sc1] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6311] _cell_length_b [3.6311] _cell_length_c [20.2154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm5Mg4Sc] _chemical_formula_sum '[Tm5 Mg4 Sc1]' _cell_volume [266.5418] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.5000 0.5000 0.1038 1.0 Tm Tm1 2 0.5000 0.5000 0.3052 1.0 Tm Tm2 1 0.5000 0.5000 0.5000 1.0 Mg Mg3 2 0.0000 0.0000 0.2051 1.0 Mg Mg4 2 0.0000 0.0000 0.4031 1.0 Sc Sc5 1 0.0000 0.0000 0.0000 1.0 ]
6.148
0.056
0.2412
0.56
Mattergen
CaTlSbBr6
data_[Ca1Tl1Sb1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.4497] _cell_length_b [7.4497] _cell_length_c [7.2982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CaTlSbBr6] _chemical_formula_sum '[Ca1 Tl1 Sb1 Br6]' _cell_volume [350.7675] _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 0.3333 0.6667 0.5000 1.0 Tl Tl1 1 0.0000 0.0000 0.0000 1.0 Sb Sb2 1 0.6667 0.3333 0.5000 1.0 Br Br3 6 0.3694 0.0082 0.7249 1.0 ]
4.003
0.0
0.157
0.0
Mattergen
LaCd3Ag8
data_[La3Cd9Ag24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.6646] _cell_length_b [5.6646] _cell_length_c [27.5455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaCd3Ag8] _chemical_formula_sum '[La3 Cd9 Ag24]' _cell_volume [765.4487] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.1249 1.0 Cd Cd1 3 0.0000 0.0000 0.5090 1.0 Cd Cd2 3 0.0000 0.0000 0.6254 1.0 Cd Cd3 3 0.0000 0.0000 0.9962 1.0 Ag Ag4 9 0.0013 0.5007 0.5636 1.0 Ag Ag5 9 0.1674 0.3348 0.3932 1.0 Ag Ag6 3 0.0000 0.0000 0.3118 1.0 Ag Ag7 3 0.0000 0.0000 0.8124 1.0 ]
8.715
0.06
0.3418
0.6
Mattergen
MnCoSiRu
data_[Mn4Co4Si4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7974] _cell_length_b [5.7974] _cell_length_c [5.7974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCoSiRu] _chemical_formula_sum '[Mn4 Co4 Si4 Ru4]' _cell_volume [194.8513] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1.0 Co Co1 4 0.2500 0.2500 0.7500 1.0 Si Si2 4 0.0000 0.0000 0.0000 1.0 Ru Ru3 4 0.2500 0.2500 0.2500 1.0 ]
8.284
0.043
0.3249
0.43
Mattergen
FePbS
data_[Fe2Pb2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5566] _cell_length_b [3.5566] _cell_length_c [11.0974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [FePbS] _chemical_formula_sum '[Fe2 Pb2 S2]' _cell_volume [140.3748] _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 0.5000 1.0 Pb Pb1 2 0.0000 0.5000 0.8926 1.0 S S2 2 0.0000 0.5000 0.3886 1.0 ]
6.982
0.059
0.2739
0.59
Mattergen
Tl2CdIn2Hg7
data_[Tl4Cd2In4Hg14] 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 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [21.4571] _cell_length_b [5.6338] _cell_length_c [5.6271] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4479] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tl2CdIn2Hg7] _chemical_formula_sum '[Tl4 Cd2 In4 Hg14]' _cell_volume [661.5820] _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 0.2499 0.0000 0.7480 1.0 Tl Tl1 2 0.2501 0.5000 0.2523 1.0 Cd Cd2 2 0.0000 0.0000 0.9990 1.0 In In3 2 0.1523 0.5000 0.6522 1.0 In In4 2 0.3477 0.0000 0.3486 1.0 Hg Hg5 2 0.0805 0.0000 0.5802 1.0 Hg Hg6 2 0.0805 0.5000 0.0817 1.0 Hg Hg7 2 0.1585 0.0000 0.1567 1.0 Hg Hg8 2 0.3415 0.5000 0.8424 1.0 Hg Hg9 2 0.4195 0.0000 0.9195 1.0 Hg Hg10 2 0.4196 0.5000 0.4181 1.0 Hg Hg11 2 0.5000 0.0000 0.5009 1.0 ]
10.818
0.045
0.4243
0.45
Mattergen
Na2NdBi2Pb
data_[Na4Nd2Bi4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.6273] _cell_length_b [10.1731] _cell_length_c [8.2970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Na2NdBi2Pb] _chemical_formula_sum '[Na4 Nd2 Bi4 Pb2]' _cell_volume [390.5729] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.1973 0.3556 1.0 Na Na1 2 0.5000 0.0635 0.0893 1.0 Nd Nd2 2 0.0000 0.4169 0.9312 1.0 Bi Bi3 2 0.0000 0.1195 0.8203 1.0 Bi Bi4 2 0.5000 0.4192 0.2260 1.0 Pb Pb5 2 0.5000 0.2774 0.6231 1.0 ]
6.933
0.089
0.2719
0.89
Mattergen
LaErTm
data_[La2Er2Tm2] 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 [I4mm] _cell_length_a [3.6011] _cell_length_b [3.6011] _cell_length_c [15.1952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaErTm] _chemical_formula_sum '[La2 Er2 Tm2]' _cell_volume [197.0525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.3331 1.0 Er Er1 2 0.0000 0.0000 0.0043 1.0 Tm Tm2 2 0.0000 0.0000 0.6626 1.0 ]
8.007
0.044
0.3141
0.44
Mattergen
Tb2InGa2
data_[Tb4In2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2426] _cell_length_b [7.2426] _cell_length_c [4.4549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb2InGa2] _chemical_formula_sum '[Tb4 In2 Ga4]' _cell_volume [233.6882] _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 0.1725 0.3275 0.5000 1.0 In In1 2 0.0000 0.0000 0.0000 1.0 Ga Ga2 4 0.1255 0.6255 0.0000 1.0 ]
8.131
0.0
0.3189
0.0
Mattergen
Sr2Ca(GaP2)2
data_[Sr4Ca2Ga4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3550] _cell_length_b [4.0078] _cell_length_c [7.2965] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9376] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Ca(GaP2)2] _chemical_formula_sum '[Sr4 Ca2 Ga4 P8]' _cell_volume [424.7181] _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 0.1247 0.0000 0.5454 1.0 Ca Ca1 2 0.0000 0.0000 0.0000 1.0 Ga Ga2 4 0.1676 0.5000 0.9835 1.0 P P3 4 0.0260 0.5000 0.7355 1.0 P P4 4 0.2130 0.0000 0.1931 1.0 ]
3.743
0.037
0.1468
0.37
Mattergen
ErAgHgF6
data_[Er2Ag2Hg2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [5.3526] _cell_length_b [5.3526] _cell_length_c [10.9552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [ErAgHgF6] _chemical_formula_sum '[Er2 Ag2 Hg2 F12]' _cell_volume [313.8674] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.3330 1.0 Ag Ag1 2 0.0000 0.0000 0.9987 1.0 Hg Hg2 2 0.0000 0.0000 0.6669 1.0 F F3 4 0.1814 0.8186 0.4886 1.0 F F4 4 0.1975 0.8025 0.1889 1.0 F F5 4 0.2143 0.7857 0.8232 1.0 ]
6.24
0.029
0.2448
0.29
Mattergen
Na4Ir3RhSe8
data_[Na12Ir9Rh3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7064] _cell_length_b [7.7064] _cell_length_c [19.7543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Ir3RhSe8] _chemical_formula_sum '[Na12 Ir9 Rh3 Se24]' _cell_volume [1016.0070] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1.0 Na Na1 3 -0.0000 -0.0000 0.5000 1.0 Ir Ir2 9 0.0000 0.5000 0.0000 1.0 Rh Rh3 3 0.0000 0.0000 0.0000 1.0 Se Se4 18 0.0007 0.5003 0.2710 1.0 Se Se5 6 0.0000 0.0000 0.2713 1.0 ]
6.88
0.027
0.2699
0.27
Mattergen
Pr2GaSb
data_[Pr4Ga2Sb2] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2385] _cell_length_b [4.2936] _cell_length_c [9.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pr2GaSb] _chemical_formula_sum '[Pr4 Ga2 Sb2]' _cell_volume [230.1106] _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 0.2105 0.7500 0.4341 1.0 Pr Pr1 2 0.2981 0.2500 0.0719 1.0 Ga Ga2 2 0.3891 0.2500 0.7041 1.0 Sb Sb3 2 0.1295 0.7500 0.7911 1.0 ]
6.831
0.046
0.2679
0.46
Mattergen
NdCdAg
data_[Nd2Cd2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7976] _cell_length_b [3.7976] _cell_length_c [10.2914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NdCdAg] _chemical_formula_sum '[Nd2 Cd2 Ag2]' _cell_volume [148.4158] _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 0.9488 1.0 Cd Cd1 2 0.0000 0.0000 0.6312 1.0 Ag Ag2 2 0.0000 0.0000 0.2700 1.0 ]
8.157
0.094
0.32
0.94
Mattergen
Ho3HgPd5
data_[Ho6Hg2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.4498] _cell_length_b [8.4498] _cell_length_c [5.8135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ho3HgPd5] _chemical_formula_sum '[Ho6 Hg2 Pd10]' _cell_volume [359.4699] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.3571 0.2500 1.0 Hg Hg1 2 0.0000 0.0000 0.0000 1.0 Pd Pd2 6 0.0000 0.3176 0.7500 1.0 Pd Pd3 4 0.3333 0.6667 0.5000 1.0 ]
11.34
0.057
0.4448
0.57
Mattergen
Rb3Er2ScS6
data_[Rb6Er4Sc2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9074] _cell_length_b [11.9638] _cell_length_c [7.9948] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7491] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Er2ScS6] _chemical_formula_sum '[Rb6 Er4 Sc2 S12]' _cell_volume [632.6568] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1680 0.5000 1.0 Rb Rb1 2 0.0000 0.5000 0.5000 1.0 Er Er2 4 0.0000 0.3335 0.0000 1.0 Sc Sc3 2 0.0000 0.0000 0.0000 1.0 S S4 8 0.2243 0.1617 0.1877 1.0 S S5 4 0.2393 0.5000 0.1882 1.0 ]
4.348
0.005
0.1705
0.05
Mattergen
NdTlNi4
data_[Nd4Tl4Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1782] _cell_length_b [7.1782] _cell_length_c [7.1782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdTlNi4] _chemical_formula_sum '[Nd4 Tl4 Ni16]' _cell_volume [369.8677] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1.0 Tl Tl1 4 0.2500 0.2500 0.7500 1.0 Ni Ni2 16 0.1239 0.1239 0.1239 1.0 ]
10.477
0.05
0.411
0.5
Mattergen
BaMgTlHg2
data_[Ba2Mg2Tl2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5836] _cell_length_b [4.5836] _cell_length_c [14.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BaMgTlHg2] _chemical_formula_sum '[Ba2 Mg2 Tl2 Hg4]' _cell_volume [305.6694] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1.0 Mg Mg1 2 0.0000 0.5000 0.7500 1.0 Tl Tl2 2 0.0000 0.5000 0.2500 1.0 Hg Hg3 4 0.0000 0.0000 0.3927 1.0 ]
8.336
0.054
0.327
0.54
Mattergen
Dy2ErTmSc2
data_[Dy4Er2Tm2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.8671] _cell_length_b [9.3372] _cell_length_c [5.4142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Dy2ErTmSc2] _chemical_formula_sum '[Dy4 Er2 Tm2 Sc4]' _cell_volume [347.1525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2494 0.3337 0.0000 1.0 Er Er1 2 0.0000 0.0000 0.0000 1.0 Tm Tm2 2 0.0000 0.5000 0.5000 1.0 Sc Sc3 4 0.2498 0.1669 0.5000 1.0 ]
7.186
0.071
0.2819
0.71
Mattergen
AlAgAu2
data_[Al2Ag2Au4] 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 [I-4m2] _cell_length_a [4.0358] _cell_length_b [4.0358] _cell_length_c [8.5069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AlAgAu2] _chemical_formula_sum '[Al2 Ag2 Au4]' _cell_volume [138.5584] _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 0.5000 0.7500 1.0 Ag Ag1 2 0.0000 0.0000 0.5000 1.0 Au Au2 2 0.0000 0.0000 0.0000 1.0 Au Au3 2 0.0000 0.5000 0.2500 1.0 ]
12.674
0.045
0.4971
0.45
Mattergen
PrSO
data_[Pr8S8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [13.1598] _cell_length_b [5.9076] _cell_length_c [5.9024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [PrSO] _chemical_formula_sum '[Pr8 S8 O8]' _cell_volume [458.8685] _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 [ Pr Pr0 8 0.1615 0.0000 0.5000 1.0 S S1 8 0.0000 0.1265 0.1266 1.0 O O2 8 0.2500 0.2456 0.7500 1.0 ]
5.471
0.0
0.2146
0.0
Mattergen
Na3NbCr3Se8
data_[Na9Nb3Cr9Se24] 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 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3866] _cell_length_b [7.3866] _cell_length_c [21.1315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3NbCr3Se8] _chemical_formula_sum '[Na9 Nb3 Cr9 Se24]' _cell_volume [998.5137] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1.0 Nb Nb1 3 0.0000 0.0000 0.0000 1.0 Cr Cr2 9 0.0000 0.5000 0.0000 1.0 Se Se3 18 0.0115 0.5058 0.2637 1.0 Se Se4 6 0.0000 0.0000 0.2671 1.0 ]
4.737
0.058
0.1858
0.58