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mattergen_den_ehull

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Reduced Formula
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18
CIF
stringlengths
763
1.78k
Density (g/cm^3)
stringlengths
3
6
energy_above_hull
stringclasses
101 values
norm_Density (g/cm^3)
stringlengths
3
6
norm_energy_above_hull
stringclasses
101 values
Mattergen
KCuAgSb2
data_[K2Cu2Ag2Sb4] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7041] _cell_length_b [4.7041] _cell_length_c [11.5984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KCuAgSb2] _chemical_formula_sum '[K2 Cu2 Ag2 Sb4]' _cell_volume [256.6516] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 2 0.0000 0.5000 0.2500 1.0 Ag Ag2 2 0.0000 0.5000 0.7500 1.0 Sb Sb3 4 0.0000 0.0000 0.3741 1.0 ]
5.875
0.05
0.2304
0.5
Mattergen
Ba3(CaPb)4
data_[Ba6Ca8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.4131] _cell_length_b [8.5976] _cell_length_c [18.1213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3(CaPb)4] _chemical_formula_sum '[Ba6 Ca8 Pb8]' _cell_volume [843.3600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1107 1.0 Ba Ba1 2 0.0000 0.5000 0.0000 1.0 Ca Ca2 8 0.0000 0.2081 0.3254 1.0 Pb Pb3 4 0.0000 0.3111 0.5000 1.0 Pb Pb4 4 0.0000 0.5000 0.2110 1.0 ]
5.517
0.011
0.2164
0.11
Mattergen
Sr(LaS2)2
data_[Sr4La8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8211] _cell_length_b [8.8211] _cell_length_c [8.7928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sr(LaS2)2] _chemical_formula_sum '[Sr4 La8 S16]' _cell_volume [684.1742] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1.0 La La1 8 0.1285 0.2500 0.6250 1.0 S S2 16 0.0754 0.1736 0.3069 1.0 ]
4.793
0.0
0.188
0.0
Mattergen
CeRuC2
data_[Ce4Ru4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.4186] _cell_length_b [5.4527] _cell_length_c [7.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [CeRuC2] _chemical_formula_sum '[Ce4 Ru4 C8]' _cell_volume [227.9066] _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 0.4967 0.4339 0.4958 1.0 Ru Ru1 4 0.0586 0.4264 0.6906 1.0 C C2 4 0.3312 0.1838 0.7828 1.0 C C3 4 0.4801 0.0826 0.9278 1.0 ]
7.729
0.012
0.3032
0.12
Mattergen
Nd2Al3Hg
data_[Nd16Al24Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.7000] _cell_length_b [9.2590] _cell_length_c [16.0746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Nd2Al3Hg] _chemical_formula_sum '[Nd16 Al24 Hg8]' _cell_volume [1146.0177] _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 [ Nd Nd0 8 0.2478 0.0000 0.5000 1.0 Nd Nd1 8 0.2500 0.2500 0.2500 1.0 Al Al2 16 0.0000 0.2463 0.0823 1.0 Al Al3 8 0.0000 0.0000 0.1637 1.0 Hg Hg4 8 0.0000 0.0000 0.3330 1.0 ]
6.607
0.025
0.2592
0.25
Mattergen
La8GeIr3Br4
data_[La24Ge3Ir9Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5970] _cell_length_b [8.5970] _cell_length_c [23.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8GeIr3Br4] _chemical_formula_sum '[La24 Ge3 Ir9 Br12]' _cell_volume [1493.7024] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0137 0.5069 0.2690 1.0 La La1 6 0.0000 0.0000 0.2677 1.0 Ge Ge2 3 0.0000 0.0000 0.0000 1.0 Ir Ir3 9 0.0000 0.5000 0.0000 1.0 Br Br4 9 0.0000 0.5000 0.5000 1.0 Br Br5 3 -0.0000 -0.0000 0.5000 1.0 ]
6.937
0.068
0.2721
0.68
Mattergen
LiLaSnHg
data_[Li4La4Sn4Hg4] 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 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4946] _cell_length_b [7.4946] _cell_length_c [7.4946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLaSnHg] _chemical_formula_sum '[Li4 La4 Sn4 Hg4]' _cell_volume [420.9685] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1.0 La La1 4 0.2500 0.2500 0.2500 1.0 Sn Sn2 4 0.0000 0.0000 0.0000 1.0 Hg Hg3 4 0.0000 0.0000 0.5000 1.0 ]
7.339
0.041
0.2879
0.41
Mattergen
ZrTl2Cd
data_[Zr1Tl2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6763] _cell_length_b [4.6763] _cell_length_c [4.3310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrTl2Cd] _chemical_formula_sum '[Zr1 Tl2 Cd1]' _cell_volume [94.7106] _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 [ Zr Zr0 1 0.5000 0.5000 0.5000 1.0 Tl Tl1 2 0.0000 0.5000 0.0000 1.0 Cd Cd2 1 0.0000 0.0000 0.5000 1.0 ]
10.737
0.065
0.4212
0.65
Mattergen
CsGaGe
data_[Cs1Ga1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3527] _cell_length_b [4.3527] _cell_length_c [6.1961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CsGaGe] _chemical_formula_sum '[Cs1 Ga1 Ge1]' _cell_volume [101.6616] _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 0.5000 1.0 Ga Ga1 1 0.3333 0.6667 0.0000 1.0 Ge Ge2 1 0.6667 0.3333 0.0000 1.0 ]
4.496
0.036
0.1764
0.36
Mattergen
Ho5Tl4Zn
data_[Ho5Tl4Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5977] _cell_length_b [3.5977] _cell_length_c [20.2980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho5Tl4Zn] _chemical_formula_sum '[Ho5 Tl4 Zn1]' _cell_volume [262.7189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.5000 0.5000 0.0851 1.0 Ho Ho1 2 0.5000 0.5000 0.2915 1.0 Ho Ho2 1 0.5000 0.5000 0.5000 1.0 Tl Tl3 2 0.0000 0.0000 0.1880 1.0 Tl Tl4 2 0.0000 0.0000 0.3956 1.0 Zn Zn5 1 0.0000 0.0000 0.0000 1.0 ]
10.793
0.0
0.4234
0.0
Mattergen
KLi2AgF5
data_[K1Li2Ag1F5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8866] _cell_length_b [3.8866] _cell_length_c [7.5311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLi2AgF5] _chemical_formula_sum '[K1 Li2 Ag1 F5]' _cell_volume [113.7601] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1.0 Li Li1 2 0.5000 0.5000 0.2491 1.0 Ag Ag2 1 0.0000 0.0000 0.0000 1.0 F F3 4 0.0000 0.5000 0.1848 1.0 F F4 1 0.5000 0.5000 0.5000 1.0 ]
3.734
0.092
0.1465
0.92
Mattergen
TlNi2SbO6
data_[Tl3Ni6Sb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.3507] _cell_length_b [5.3507] _cell_length_c [14.3115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TlNi2SbO6] _chemical_formula_sum '[Tl3 Ni6 Sb3 O18]' _cell_volume [354.8400] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.1997 1.0 Ni Ni1 3 0.0000 0.0000 0.4776 1.0 Ni Ni2 3 0.0000 0.0000 0.9870 1.0 Sb Sb3 3 0.0000 0.0000 0.6829 1.0 O O4 9 0.0177 0.3445 0.7447 1.0 O O5 9 0.0330 0.6333 0.2526 1.0 ]
7.574
0.009
0.2971
0.09
Mattergen
ErAl3Cu2
data_[Er4Al12Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.4806] _cell_length_b [7.9930] _cell_length_c [5.3300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErAl3Cu2] _chemical_formula_sum '[Er4 Al12 Cu8]' _cell_volume [403.8982] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3486 0.7500 1.0 Al Al1 8 0.1727 0.2807 0.2500 1.0 Al Al2 4 0.0000 0.0324 0.2500 1.0 Cu Cu3 8 0.2213 0.0000 0.0000 1.0 ]
6.172
0.096
0.2421
0.96
Mattergen
Ca2Tb(SmTe2)3
data_[Ca4Tb2Sm6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5943] _cell_length_b [13.2625] _cell_length_c [7.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1627] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Tb(SmTe2)3] _chemical_formula_sum '[Ca4 Tb2 Sm6 Te12]' _cell_volume [745.3864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3340 0.0000 1.0 Tb Tb1 2 0.0000 0.0000 0.0000 1.0 Sm Sm2 4 0.0000 0.1715 0.5000 1.0 Sm Sm3 2 0.0000 0.5000 0.5000 1.0 Te Te4 8 0.2472 0.8345 0.2438 1.0 Te Te5 4 0.2472 0.0000 0.7493 1.0 ]
6.486
0.037
0.2544
0.37
Mattergen
Y3CoPd
data_[Y6Co2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7067] _cell_length_b [3.9165] _cell_length_c [8.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y3CoPd] _chemical_formula_sum '[Y6 Co2 Pd2]' _cell_volume [238.4857] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0778 0.7500 0.2373 1.0 Y Y1 2 0.3068 0.7500 0.9294 1.0 Y Y2 2 0.3454 0.2500 0.5937 1.0 Co Co3 2 0.0581 0.7500 0.5773 1.0 Pd Pd4 2 0.3592 0.2500 0.2035 1.0 ]
6.017
0.025
0.236
0.25
Mattergen
Mg3AgPd2
data_[Mg3Ag1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1935] _cell_length_b [3.1935] _cell_length_c [10.0120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg3AgPd2] _chemical_formula_sum '[Mg3 Ag1 Pd2]' _cell_volume [102.1100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3178 1.0 Mg Mg1 1 0.0000 0.0000 0.0000 1.0 Ag Ag2 1 0.5000 0.5000 0.5000 1.0 Pd Pd3 2 0.5000 0.5000 0.1606 1.0 ]
6.401
0.049
0.2511
0.49
Mattergen
Nd2MgZn3Pt4
data_[Nd2Mg1Zn3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1565] _cell_length_b [4.1565] _cell_length_c [11.3315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2MgZn3Pt4] _chemical_formula_sum '[Nd2 Mg1 Zn3 Pt4]' _cell_volume [195.7714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.7632 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 Zn Zn2 2 0.0000 0.5000 0.1303 1.0 Zn Zn3 1 0.0000 0.0000 0.5000 1.0 Pt Pt4 2 0.0000 0.5000 0.3523 1.0 Pt Pt5 1 0.0000 0.0000 0.0000 1.0 Pt Pt6 1 0.5000 0.5000 0.0000 1.0 ]
10.936
0.045
0.429
0.45
Mattergen
Na2O
data_[Na4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.1116] _cell_length_b [5.4035] _cell_length_c [3.6888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Na2O] _chemical_formula_sum '[Na4 O2]' _cell_volume [101.8884] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1750 0.7963 0.5000 1.0 O O1 2 0.0000 0.0000 0.0000 1.0 ]
2.02
0.038
0.0792
0.38
Mattergen
Sr3In8Sn3
data_[Sr6In16Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0222] _cell_length_b [11.4907] _cell_length_c [14.4858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr3In8Sn3] _chemical_formula_sum '[Sr6 In16 Sn6]' _cell_volume [835.9461] _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 0.0000 0.0000 0.1888 1.0 Sr Sr1 2 0.0000 0.0000 0.5000 1.0 In In2 8 0.0000 0.2747 0.3529 1.0 In In3 8 0.0000 0.3724 0.1602 1.0 Sn Sn4 4 0.0000 0.1997 0.0000 1.0 Sn Sn5 2 0.0000 0.5000 0.5000 1.0 ]
6.108
0.029
0.2396
0.29
Mattergen
Ca2Cu4As3Au
data_[Ca2Cu4As3Au1] 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 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1482] _cell_length_b [4.1482] _cell_length_c [10.4664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Cu4As3Au] _chemical_formula_sum '[Ca2 Cu4 As3 Au1]' _cell_volume [180.0978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7583 1.0 Cu Cu1 2 0.0000 0.5000 0.3571 1.0 Cu Cu2 1 0.0000 0.0000 0.0000 1.0 Cu Cu3 1 0.5000 0.5000 0.0000 1.0 As As4 2 0.0000 0.5000 0.1330 1.0 As As5 1 0.0000 0.0000 0.5000 1.0 Au Au6 1 0.5000 0.5000 0.5000 1.0 ]
6.971
0.041
0.2734
0.41
Mattergen
BaEuBr4
data_[Ba4Eu4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0177] _cell_length_b [14.1435] _cell_length_c [7.5593] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaEuBr4] _chemical_formula_sum '[Ba4 Eu4 Br16]' _cell_volume [878.5652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3647 0.2500 1.0 Eu Eu1 4 0.0000 0.0105 0.7500 1.0 Br Br2 8 0.1098 0.8290 0.0663 1.0 Br Br3 8 0.2056 0.5584 0.2646 1.0 ]
4.603
0.041
0.1806
0.41
Mattergen
Yb
data_[Yb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8790] _cell_length_b [3.8790] _cell_length_c [28.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Yb] _chemical_formula_sum '[Yb9]' _cell_volume [369.1274] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 6 0.0000 0.0000 0.2224 1.0 Yb Yb1 3 0.0000 0.0000 0.0000 1.0 ]
7.006
0.0
0.2748
0.0
Mattergen
CrCuNi2
data_[Cr1Cu1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.5161] _cell_length_b [3.4952] _cell_length_c [5.1117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrCuNi2] _chemical_formula_sum '[Cr1 Cu1 Ni2]' _cell_volume [44.9540] _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 [ Cr Cr0 1 0.5000 0.5000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 Ni Ni2 2 0.0000 0.0000 0.2453 1.0 ]
8.604
0.084
0.3375
0.84
Mattergen
Tm8Tl2Bi
data_[Tm16Tl4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9382] _cell_length_b [4.8997] _cell_length_c [8.0524] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm8Tl2Bi] _chemical_formula_sum '[Tm16 Tl4 Bi2]' _cell_volume [622.6037] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0543 0.0000 0.7209 1.0 Tm Tm1 4 0.0924 0.5000 0.4553 1.0 Tm Tm2 4 0.1474 0.0000 0.2095 1.0 Tm Tm3 4 0.1808 0.5000 0.9365 1.0 Tl Tl4 4 0.2245 0.0000 0.6483 1.0 Bi Bi5 2 0.0000 0.5000 0.0000 1.0 ]
10.504
0.075
0.412
0.75
Mattergen
RbInGe2F6
data_[Rb4In4Ge8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0834] _cell_length_b [12.9302] _cell_length_c [7.2230] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7172] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbInGe2F6] _chemical_formula_sum '[Rb4 In4 Ge8 F24]' _cell_volume [847.3819] _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 0.1293 0.2500 1.0 In In1 4 0.0000 0.3796 0.7500 1.0 Ge Ge2 8 0.2321 0.3852 0.2651 1.0 F F3 8 0.0977 0.3279 0.0858 1.0 F F4 8 0.1365 0.0697 0.9100 1.0 F F5 8 0.1782 0.2484 0.6938 1.0 ]
3.602
0.057
0.1413
0.57
Mattergen
Na2ErF6
data_[Na2Er1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.8004] _cell_length_b [5.8004] _cell_length_c [4.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Na2ErF6] _chemical_formula_sum '[Na2 Er1 F6]' _cell_volume [138.7174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.5000 1.0 Er Er1 1 0.0000 0.0000 0.0000 1.0 F F2 6 0.0000 0.3107 0.2553 1.0 ]
3.917
0.093
0.1536
0.93
Mattergen
Lu2ZnNi
data_[Lu8Zn4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7700] _cell_length_b [6.7700] _cell_length_c [6.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2ZnNi] _chemical_formula_sum '[Lu8 Zn4 Ni4]' _cell_volume [310.2923] _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 8 0.2500 0.2500 0.2500 1.0 Zn Zn1 4 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.0000 0.0000 0.5000 1.0 ]
10.147
0.039
0.398
0.39
Mattergen
RbNa2TiF8
data_[Rb1Na2Ti1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9164] _cell_length_b [5.1732] _cell_length_c [7.6736] _cell_angle_alpha [91.6952] _cell_angle_beta [95.3373] _cell_angle_gamma [90.0601] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbNa2TiF8] _chemical_formula_sum '[Rb1 Na2 Ti1 F8]' _cell_volume [194.2319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1.0 Na Na1 2 0.4947 0.4991 0.2149 1.0 Ti Ti2 1 0.0000 0.0000 0.0000 1.0 F F3 2 0.1808 0.8105 0.8317 1.0 F F4 2 0.2381 0.8701 0.1859 1.0 F F5 2 0.2430 0.2809 0.9828 1.0 F F6 2 0.3009 0.4646 0.4900 1.0 ]
2.832
0.031
0.1111
0.31
Mattergen
Ba3SrCl8
data_[Ba6Sr2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3293] _cell_length_b [7.3293] _cell_length_c [14.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba3SrCl8] _chemical_formula_sum '[Ba6 Sr2 Cl16]' _cell_volume [787.5521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1.0 Ba Ba1 2 0.0000 0.0000 0.5000 1.0 Sr Sr2 2 0.0000 0.0000 0.0000 1.0 Cl Cl3 16 0.2439 0.2439 0.1222 1.0 ]
3.303
0.006
0.1296
0.06
Mattergen
PrYZnPt
data_[Pr4Y4Zn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2160] _cell_length_b [7.2160] _cell_length_c [7.2160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrYZnPt] _chemical_formula_sum '[Pr4 Y4 Zn4 Pt4]' _cell_volume [375.7352] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1.0 Y Y1 4 0.0000 0.0000 0.0000 1.0 Zn Zn2 4 0.2500 0.2500 0.2500 1.0 Pt Pt3 4 0.2500 0.2500 0.7500 1.0 ]
8.668
0.086
0.34
0.86
Mattergen
Tb4SmMgS8
data_[Tb12Sm3Mg3S24] 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 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0239] _cell_length_b [8.0239] _cell_length_c [19.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb4SmMgS8] _chemical_formula_sum '[Tb12 Sm3 Mg3 S24]' _cell_volume [1099.3015] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 9 0.0078 0.5039 0.5010 1.0 Tb Tb1 3 0.0000 0.0000 0.3746 1.0 Sm Sm2 3 0.0000 0.0000 0.9972 1.0 Mg Mg3 3 0.0000 0.0000 0.6248 1.0 S S4 9 0.0192 0.5096 0.7543 1.0 S S5 9 0.1699 0.3399 0.5809 1.0 S S6 3 0.0000 0.0000 0.2414 1.0 S S7 3 0.0000 0.0000 0.7533 1.0 ]
4.835
0.089
0.1897
0.89
Mattergen
Hf3(AlCu2)2
data_[Hf3Al2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4564] _cell_length_b [4.4564] _cell_length_c [8.2459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Hf3(AlCu2)2] _chemical_formula_sum '[Hf3 Al2 Cu4]' _cell_volume [141.8194] _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 [ Hf Hf0 2 0.3333 0.6667 0.4081 1.0 Hf Hf1 1 0.0000 0.0000 0.0000 1.0 Al Al2 2 0.3333 0.6667 0.7773 1.0 Cu Cu3 2 0.0000 0.0000 0.3412 1.0 Cu Cu4 2 0.3333 0.6667 0.0827 1.0 ]
9.878
0.098
0.3875
0.98
Mattergen
K4Ag3AuBr12
data_[K8Ag6Au2Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [10.8745] _cell_length_b [10.8745] _cell_length_c [10.8745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4Ag3AuBr12] _chemical_formula_sum '[K8 Ag6 Au2 Br24]' _cell_volume [1285.9473] _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 8 0.2500 0.2500 0.2500 1.0 Ag Ag1 6 0.0000 0.0000 0.5000 1.0 Au Au2 2 0.0000 0.0000 0.0000 1.0 Br Br3 12 0.0000 0.0000 0.2441 1.0 Br Br4 12 0.0000 0.2500 0.5000 1.0 ]
4.225
0.027
0.1657
0.27
Mattergen
NdMnFeP2
data_[Nd2Mn2Fe2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9052] _cell_length_b [3.9052] _cell_length_c [9.9590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdMnFeP2] _chemical_formula_sum '[Nd2 Mn2 Fe2 P4]' _cell_volume [151.8822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1.0 Mn Mn1 2 0.0000 0.5000 0.7500 1.0 Fe Fe2 2 0.0000 0.5000 0.2500 1.0 P P3 4 0.0000 0.0000 0.3557 1.0 ]
6.931
0.011
0.2719
0.11
Mattergen
Y2AlNi2
data_[Y4Al2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1878] _cell_length_b [5.4028] _cell_length_c [8.3884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y2AlNi2] _chemical_formula_sum '[Y4 Al2 Ni4]' _cell_volume [189.7936] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.2012 1.0 Al Al1 2 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.0000 0.2352 0.5000 1.0 ]
5.638
0.0
0.2212
0.0
Mattergen
TiMnCoSi
data_[Ti4Mn4Co4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7218] _cell_length_b [5.7218] _cell_length_c [5.7218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiMnCoSi] _chemical_formula_sum '[Ti4 Mn4 Co4 Si4]' _cell_volume [187.3215] _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 [ Ti Ti0 4 0.2500 0.2500 0.2500 1.0 Mn Mn1 4 0.0000 0.0000 0.5000 1.0 Co Co2 4 0.0000 0.0000 0.0000 1.0 Si Si3 4 0.2500 0.2500 0.7500 1.0 ]
6.731
0.0
0.264
0.0
Mattergen
K2Pd2RhO6
data_[K4Pd4Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6657] _cell_length_b [9.3927] _cell_length_c [6.3190] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4154] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Pd2RhO6] _chemical_formula_sum '[K4 Pd4 Rh2 O12]' _cell_volume [320.8579] _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 0.0000 0.1707 0.0000 1.0 Pd Pd1 4 0.0000 0.3349 0.5000 1.0 Rh Rh2 2 0.0000 0.0000 0.5000 1.0 O O3 8 0.2132 0.1674 0.6661 1.0 O O4 4 0.2317 0.5000 0.6651 1.0 ]
5.071
0.031
0.1989
0.31
Mattergen
Ba2HoAuO6
data_[Ba8Ho4Au4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4727] _cell_length_b [8.4727] _cell_length_c [8.4727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2HoAuO6] _chemical_formula_sum '[Ba8 Ho4 Au4 O24]' _cell_volume [608.2372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1.0 Ho Ho1 4 0.0000 0.0000 0.5000 1.0 Au Au2 4 0.0000 0.0000 0.0000 1.0 O O3 24 0.0000 0.0000 0.2400 1.0 ]
8.0
0.0
0.3138
0.0
Mattergen
Sr3Ca(SnO3)4
data_[Sr3Ca1Sn4O12] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.7477] _cell_length_b [8.1437] _cell_length_c [5.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0492] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Sr3Ca(SnO3)4] _chemical_formula_sum '[Sr3 Ca1 Sn4 O12]' _cell_volume [271.6107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0092 0.5000 0.0370 1.0 Sr Sr1 1 0.4921 0.5000 0.5306 1.0 Sr Sr2 1 0.9945 0.0000 0.9673 1.0 Ca Ca3 1 0.5105 0.0000 0.4533 1.0 Sn Sn4 2 0.0009 0.2473 0.5004 1.0 Sn Sn5 2 0.4996 0.2477 0.9985 1.0 O O6 2 0.2079 0.2896 0.7903 1.0 O O7 2 0.2871 0.2911 0.2855 1.0 O O8 2 0.7048 0.1998 0.7056 1.0 O O9 2 0.7847 0.2063 0.2162 1.0 O O10 1 0.0983 0.0000 0.5187 1.0 O O11 1 0.4234 0.0000 0.0377 1.0 O O12 1 0.5777 0.5000 0.9781 1.0 O O13 1 0.9240 0.5000 0.4844 1.0 ]
5.929
0.01
0.2326
0.1
Mattergen
K3Tb2BiS6
data_[K6Tb4Bi2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1119] _cell_length_b [12.3180] _cell_length_c [7.7459] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Tb2BiS6] _chemical_formula_sum '[K6 Tb4 Bi2 S12]' _cell_volume [646.0227] _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 0.0000 0.1644 0.5000 1.0 K K1 2 0.0000 0.5000 0.5000 1.0 Tb Tb2 4 0.0000 0.3331 0.0000 1.0 Bi Bi3 2 0.0000 0.0000 0.0000 1.0 S S4 8 0.2388 0.1704 0.2049 1.0 S S5 4 0.2272 0.5000 0.2044 1.0 ]
4.3
0.0
0.1687
0.0
Mattergen
KCr2InO8
data_[K3Cr6In3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2870] _cell_length_b [5.2870] _cell_length_c [23.5670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KCr2InO8] _chemical_formula_sum '[K3 Cr6 In3 O24]' _cell_volume [570.4876] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1.0 Cr Cr1 6 0.0000 0.0000 0.2564 1.0 In In2 3 0.0000 0.0000 0.0000 1.0 O O3 18 0.0179 0.6380 0.3880 1.0 O O4 6 0.0000 0.0000 0.1873 1.0 ]
3.37
0.0
0.1322
0.0
Mattergen
Ca5AgO6
data_[Ca10Ag2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0061] _cell_length_b [10.0917] _cell_length_c [6.0046] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9555] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca5AgO6] _chemical_formula_sum '[Ca10 Ag2 O12]' _cell_volume [337.5584] _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 [ Ca Ca0 4 0.0000 0.1615 0.5000 1.0 Ca Ca1 4 0.0000 0.3356 0.0000 1.0 Ca Ca2 2 0.0000 0.5000 0.5000 1.0 Ag Ag3 2 0.0000 0.0000 0.0000 1.0 O O4 8 0.2467 0.1684 0.2484 1.0 O O5 4 0.2333 0.5000 0.2694 1.0 ]
3.977
0.037
0.156
0.37
Mattergen
DyNi8Rh3
data_[Dy1Ni8Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7523] _cell_length_b [4.7523] _cell_length_c [7.7587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DyNi8Rh3] _chemical_formula_sum '[Dy1 Ni8 Rh3]' _cell_volume [151.7464] _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 [ Dy Dy0 1 0.0000 0.0000 0.4348 1.0 Ni Ni1 3 0.1653 0.3306 0.7568 1.0 Ni Ni2 3 0.5027 0.0054 0.2403 1.0 Ni Ni3 1 0.3333 0.6667 0.0022 1.0 Ni Ni4 1 0.3333 0.6667 0.5029 1.0 Rh Rh5 1 0.0000 0.0000 0.0510 1.0 Rh Rh6 1 0.6667 0.3333 0.5793 1.0 Rh Rh7 1 0.6667 0.3333 0.9381 1.0 ]
10.295
0.087
0.4038
0.87
Mattergen
Sc3ZnGa3Ge2
data_[Sc3Zn1Ga3Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9047] _cell_length_b [6.9047] _cell_length_c [3.9337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Sc3ZnGa3Ge2] _chemical_formula_sum '[Sc3 Zn1 Ga3 Ge2]' _cell_volume [162.4107] _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 3 0.0000 0.6039 0.0000 1.0 Zn Zn1 1 0.0000 0.0000 0.0000 1.0 Ga Ga2 3 0.0000 0.2524 0.5000 1.0 Ge Ge3 2 0.3333 0.6667 0.5000 1.0 ]
5.672
0.08
0.2225
0.8
Mattergen
Er4AlCu
data_[Er16Al4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6546] _cell_length_b [13.4437] _cell_length_c [5.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Er4AlCu] _chemical_formula_sum '[Er16 Al4 Cu4]' _cell_volume [606.8991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1154 0.1820 0.0672 1.0 Er Er1 8 0.2053 0.4236 0.3446 1.0 Al Al2 4 0.0000 0.3782 0.7500 1.0 Cu Cu3 4 0.0000 0.0003 0.2500 1.0 ]
8.313
0.096
0.3261
0.96
Mattergen
La3CdIr
data_[La6Cd2Ir2] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.8932] _cell_length_b [7.3135] _cell_length_c [8.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [La3CdIr] _chemical_formula_sum '[La6 Cd2 Ir2]' _cell_volume [315.2366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2509 0.3467 1.0 La La1 2 0.0000 0.0000 0.9265 1.0 Cd Cd2 2 0.0000 0.5000 0.8267 1.0 Ir Ir3 2 0.0000 0.0000 0.6068 1.0 ]
7.6
0.073
0.2981
0.73
Mattergen
Tb2AgGe2
data_[Tb8Ag4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9593] _cell_length_b [4.3703] _cell_length_c [10.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6317] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2AgGe2] _chemical_formula_sum '[Tb8 Ag4 Ge8]' _cell_volume [439.2866] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0005 0.0000 0.3220 1.0 Tb Tb1 4 0.1852 0.0000 0.1006 1.0 Ag Ag2 4 0.2191 0.5000 0.3574 1.0 Ge Ge3 4 0.0310 0.5000 0.8899 1.0 Ge Ge4 4 0.1320 0.5000 0.5745 1.0 ]
8.634
0.063
0.3387
0.63
Mattergen
PrSc(CuSi)2
data_[Pr1Sc1Cu2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1845] _cell_length_b [4.1845] _cell_length_c [7.2210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PrSc(CuSi)2] _chemical_formula_sum '[Pr1 Sc1 Cu2 Si2]' _cell_volume [109.5018] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1.0 Sc Sc1 1 0.0000 0.0000 0.5000 1.0 Cu Cu2 2 0.3333 0.6667 0.3075 1.0 Si Si3 2 0.3333 0.6667 0.7185 1.0 ]
5.598
0.0
0.2196
0.0
Mattergen
Ca2Zn3HgAu4
data_[Ca2Zn3Hg1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4538] _cell_length_b [4.4538] _cell_length_c [11.0653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Zn3HgAu4] _chemical_formula_sum '[Ca2 Zn3 Hg1 Au4]' _cell_volume [219.4912] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7606 1.0 Zn Zn1 2 0.0000 0.5000 0.1216 1.0 Zn Zn2 1 0.0000 0.0000 0.5000 1.0 Hg Hg3 1 0.5000 0.5000 0.5000 1.0 Au Au4 2 0.0000 0.5000 0.3482 1.0 Au Au5 1 0.0000 0.0000 0.0000 1.0 Au Au6 1 0.5000 0.5000 0.0000 1.0 ]
9.569
0.064
0.3753
0.64
Mattergen
Sc2Ta(TiN2)3
data_[Sc4Ta2Ti6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3467] _cell_length_b [9.2532] _cell_length_c [5.3272] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2Ta(TiN2)3] _chemical_formula_sum '[Sc4 Ta2 Ti6 N12]' _cell_volume [248.1496] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.3336 0.0000 1.0 Ta Ta1 2 0.0000 0.0000 0.0000 1.0 Ti Ti2 4 0.0000 0.1706 0.5000 1.0 Ti Ti3 2 0.0000 0.5000 0.5000 1.0 N N4 8 0.2493 0.3351 0.7434 1.0 N N5 4 0.2419 0.0000 0.7384 1.0 ]
6.672
0.042
0.2617
0.42
Mattergen
Ce4PbAu
data_[Ce16Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0569] _cell_length_b [13.0124] _cell_length_c [5.8170] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0147] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ce4PbAu] _chemical_formula_sum '[Ce16 Pb4 Au4]' _cell_volume [635.5584] _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 8 0.1216 0.1927 0.1635 1.0 Ce Ce1 8 0.2124 0.3920 0.3708 1.0 Pb Pb2 4 0.0000 0.3837 0.7500 1.0 Au Au3 4 0.0000 0.0302 0.7500 1.0 ]
10.081
0.066
0.3954
0.66
Mattergen
Tb2GaPPt6
data_[Tb4Ga2P2Pt12] 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 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.5647] _cell_length_b [8.5685] _cell_length_c [8.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tb2GaPPt6] _chemical_formula_sum '[Tb4 Ga2 P2 Pt12]' _cell_volume [389.0403] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2356 0.2689 1.0 Ga Ga1 2 0.0000 0.5000 0.7179 1.0 P P2 2 0.0000 0.0000 0.7589 1.0 Pt Pt3 4 0.0000 0.2455 0.8812 1.0 Pt Pt4 4 0.2473 0.5000 0.4651 1.0 Pt Pt5 4 0.2497 0.0000 0.0165 1.0 ]
13.565
0.078
0.5321
0.78
Mattergen
K2DyYS4
data_[K2Dy1Y1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0224] _cell_length_b [4.0543] _cell_length_c [7.7339] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6023] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2DyYS4] _chemical_formula_sum '[K2 Dy1 Y1 S4]' _cell_volume [209.8779] _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 Y Y2 1 0.0000 0.0000 0.0000 1.0 Dy Dy3 1 0.5000 0.5000 0.0000 1.0 S S4 2 0.2343 0.5000 0.2019 1.0 S S5 2 0.2666 0.0000 0.7983 1.0 ]
3.623
0.0
0.1421
0.0
Mattergen
Tm4In5Cu2
data_[Tm4In5Cu2] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6604] _cell_length_b [3.5122] _cell_length_c [9.4688] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1217] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4In5Cu2] _chemical_formula_sum '[Tm4 In5 Cu2]' _cell_volume [254.0974] _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 0.1886 0.5000 0.8523 1.0 Tm Tm1 2 0.2198 0.5000 0.4342 1.0 In In2 2 0.1598 0.0000 0.1447 1.0 In In3 2 0.4543 0.0000 0.6701 1.0 In In4 1 0.5000 0.0000 0.0000 1.0 Cu Cu5 2 0.0703 0.0000 0.6287 1.0 ]
8.998
0.033
0.3529
0.33
Mattergen
NdEr3Co
data_[Nd1Er3Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2576] _cell_length_b [5.2576] _cell_length_c [5.2576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdEr3Co] _chemical_formula_sum '[Nd1 Er3 Co1]' _cell_volume [145.3334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1.0 Er Er1 3 0.0000 0.0000 0.5000 1.0 Co Co2 1 0.0000 0.0000 0.0000 1.0 ]
8.055
0.093
0.316
0.93
Mattergen
CeErCo4
data_[Ce4Er4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0810] _cell_length_b [7.0810] _cell_length_c [7.0810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeErCo4] _chemical_formula_sum '[Ce4 Er4 Co16]' _cell_volume [355.0468] _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 0.2500 0.2500 0.2500 1.0 Er Er1 4 0.0000 0.0000 0.0000 1.0 Co Co2 16 0.1254 0.1254 0.6254 1.0 ]
10.16
0.028
0.3985
0.28
Mattergen
NaTmAs2O7
data_[Na2Tm2As4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.2076] _cell_length_b [9.1769] _cell_length_c [4.9941] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2505] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NaTmAs2O7] _chemical_formula_sum '[Na2 Tm2 As4 O14]' _cell_volume [322.8016] _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 0.2476 0.0000 1.0 Tm Tm1 2 0.0000 0.6324 0.0000 1.0 As As2 4 0.2113 0.9622 0.4141 1.0 O O3 4 0.1271 0.4514 0.2848 1.0 O O4 4 0.1706 0.7987 0.2550 1.0 O O5 4 0.2445 0.5966 0.7993 1.0 O O6 2 0.0000 0.0352 0.5000 1.0 ]
4.668
0.002
0.1831
0.02
Mattergen
Rb2ZrInI6
data_[Rb12Zr6In6I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3907] _cell_length_b [8.3907] _cell_length_c [50.1121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2ZrInI6] _chemical_formula_sum '[Rb12 Zr6 In6 I36]' _cell_volume [3055.4383] _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 [ Rb Rb0 6 0.0000 0.0000 0.1415 1.0 Rb Rb1 6 0.0000 0.0000 0.3102 1.0 Zr Zr2 3 -0.0000 -0.0000 0.5000 1.0 Zr Zr3 3 0.0000 0.0000 0.0000 1.0 In In4 6 0.0000 0.0000 0.4177 1.0 I I5 18 0.0045 0.5022 0.1321 1.0 I I6 18 0.0071 0.5036 0.7009 1.0 ]
3.712
0.08
0.1456
0.8
Mattergen
SrB2IrRh
data_[Sr2B4Ir2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9232] _cell_length_b [3.9232] _cell_length_c [10.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrB2IrRh] _chemical_formula_sum '[Sr2 B4 Ir2 Rh2]' _cell_volume [163.7997] _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 B B1 4 0.0000 0.0000 0.3263 1.0 Ir Ir2 2 0.0000 0.5000 0.2500 1.0 Rh Rh3 2 0.0000 0.5000 0.7500 1.0 ]
8.199
0.051
0.3216
0.51
Mattergen
PrBiPt4
data_[Pr4Bi4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8039] _cell_length_b [7.8039] _cell_length_c [7.8039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrBiPt4] _chemical_formula_sum '[Pr4 Bi4 Pt16]' _cell_volume [475.2595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.7500 1.0 Bi Bi1 4 0.0000 0.0000 0.0000 1.0 Pt Pt2 16 0.1249 0.1249 0.3751 1.0 ]
15.796
0.054
0.6196
0.54
Mattergen
CdHg
data_[Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.9510] _cell_length_b [5.9510] _cell_length_c [5.9969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [CdHg] _chemical_formula_sum '[Cd4 Hg4]' _cell_volume [212.3761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1936 0.1936 0.5000 1.0 Hg Hg1 4 0.1945 0.1945 0.0000 1.0 ]
9.789
0.033
0.384
0.33
Mattergen
InAgHgCl4
data_[In4Ag4Hg4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5181] _cell_length_b [7.7187] _cell_length_c [10.6324] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InAgHgCl4] _chemical_formula_sum '[In4 Ag4 Hg4 Cl16]' _cell_volume [926.6276] _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 [ In In0 4 0.0931 0.5000 0.3069 1.0 Ag Ag1 4 0.0148 0.0000 0.8754 1.0 Hg Hg2 4 0.2143 0.0000 0.1354 1.0 Cl Cl3 8 0.0460 0.2605 0.7343 1.0 Cl Cl4 4 0.1706 0.5000 0.1394 1.0 Cl Cl5 4 0.2369 0.5000 0.5423 1.0 ]
4.051
0.048
0.1589
0.48
Mattergen
SrCa3Zn8
data_[Sr3Ca9Zn24] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.5500] _cell_length_b [5.5500] _cell_length_c [28.5195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrCa3Zn8] _chemical_formula_sum '[Sr3 Ca9 Zn24]' _cell_volume [760.7875] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.1248 1.0 Ca Ca1 3 0.0000 0.0000 0.5008 1.0 Ca Ca2 3 0.0000 0.0000 0.6256 1.0 Ca Ca3 3 0.0000 0.0000 0.9988 1.0 Zn Zn4 9 0.0022 0.5011 0.5638 1.0 Zn Zn5 9 0.1676 0.3352 0.3945 1.0 Zn Zn6 3 0.0000 0.0000 0.3116 1.0 Zn Zn7 3 0.0000 0.0000 0.8135 1.0 ]
4.787
0.06
0.1878
0.6
Mattergen
Rb3Dy3HoTe8
data_[Rb9Dy9Ho3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8106] _cell_length_b [8.8106] _cell_length_c [26.5348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Dy3HoTe8] _chemical_formula_sum '[Rb9 Dy9 Ho3 Te24]' _cell_volume [1783.8599] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1.0 Dy Dy1 9 0.0000 0.5000 0.0000 1.0 Ho Ho2 3 0.0000 0.0000 0.0000 1.0 Te Te3 18 0.0012 0.5006 0.2670 1.0 Te Te4 6 0.0000 0.0000 0.2666 1.0 ]
5.389
0.028
0.2114
0.28
Mattergen
HoPPd
data_[Ho4P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8955] _cell_length_b [4.0035] _cell_length_c [7.7437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoPPd] _chemical_formula_sum '[Ho4 P4 Pd4]' _cell_volume [213.7724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0289 0.2500 0.3132 1.0 P P1 4 0.2474 0.7500 0.1227 1.0 Pd Pd2 4 0.1483 0.2500 0.9385 1.0 ]
9.394
0.0
0.3685
0.0
Mattergen
Li3Ce3AlSe8
data_[Li6Ce6Al2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4191] _cell_length_b [8.3591] _cell_length_c [6.7665] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Ce3AlSe8] _chemical_formula_sum '[Li6 Ce6 Al2 Se16]' _cell_volume [758.8520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.5000 1.0 Li Li1 2 0.0000 0.0000 0.0000 1.0 Ce Ce2 4 0.2500 0.2500 0.0000 1.0 Ce Ce3 2 0.0000 0.5000 0.5000 1.0 Al Al4 2 0.0000 0.0000 0.5000 1.0 Se Se5 8 0.0791 0.2211 0.7199 1.0 Se Se6 4 0.1655 0.0000 0.2576 1.0 Se Se7 4 0.1723 0.5000 0.2503 1.0 ]
4.813
0.095
0.1888
0.95
Mattergen
Sm2TlN
data_[Sm6Tl3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6477] _cell_length_b [3.6477] _cell_length_c [24.2796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2TlN] _chemical_formula_sum '[Sm6 Tl3 N3]' _cell_volume [279.7750] _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 [ Sm Sm0 6 0.0000 0.0000 0.2233 1.0 Tl Tl1 3 0.0000 0.0000 0.0000 1.0 N N2 3 -0.0000 -0.0000 0.5000 1.0 ]
9.243
0.066
0.3626
0.66
Mattergen
PrCdAg
data_[Pr3Cd3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1047] _cell_length_b [8.1047] _cell_length_c [4.0286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [PrCdAg] _chemical_formula_sum '[Pr3 Cd3 Ag3]' _cell_volume [229.1742] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.5944 0.0000 1.0 Cd Cd1 3 0.0000 0.2615 0.5000 1.0 Ag Ag2 2 0.3333 0.6667 0.5000 1.0 Ag Ag3 1 0.0000 0.0000 0.0000 1.0 ]
7.851
0.0
0.308
0.0
Mattergen
RbTlS2
data_[Rb1Tl1S2] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4860] _cell_length_b [5.3062] _cell_length_c [5.9992] _cell_angle_alpha [83.4378] _cell_angle_beta [70.5845] _cell_angle_gamma [88.2656] _symmetry_Int_Tables_number [1] _chemical_formula_structural [RbTlS2] _chemical_formula_sum '[Rb1 Tl1 S2]' _cell_volume [133.7944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.7101 0.5400 0.5599 1.0 Tl Tl1 1 0.0235 0.0135 0.0259 1.0 S S2 1 0.2449 0.0789 0.4651 1.0 S S3 1 0.4486 0.3364 0.1560 1.0 ]
4.393
0.069
0.1723
0.69
Mattergen
MoOF3
data_[Mo4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.8403] _cell_length_b [5.6375] _cell_length_c [5.5846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MoOF3] _chemical_formula_sum '[Mo4 O4 F12]' _cell_volume [278.3226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.2236 0.2500 1.0 O O1 4 0.0000 0.0000 0.0000 1.0 F F2 8 0.2112 0.2835 0.2500 1.0 F F3 4 0.0000 0.5000 0.0000 1.0 ]
4.032
0.066
0.1582
0.66
Mattergen
Tl(AgSe)3
data_[Tl6Ag18Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.4786] _cell_length_b [7.4786] _cell_length_c [22.6483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl(AgSe)3] _chemical_formula_sum '[Tl6 Ag18 Se18]' _cell_volume [1097.0123] _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 [ Tl Tl0 6 0.0000 0.0000 0.3338 1.0 Ag Ag1 18 0.0029 0.3276 0.1294 1.0 Se Se2 18 0.0040 0.3450 0.9174 1.0 ]
6.947
0.067
0.2725
0.67
Mattergen
BaLa(MgSn)2
data_[Ba1La1Mg2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0711] _cell_length_b [5.0711] _cell_length_c [8.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaLa(MgSn)2] _chemical_formula_sum '[Ba1 La1 Mg2 Sn2]' _cell_volume [187.1330] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 La La1 1 0.0000 0.0000 0.5000 1.0 Mg Mg2 2 0.3333 0.6667 0.3033 1.0 Sn Sn3 2 0.3333 0.6667 0.7225 1.0 ]
4.989
0.043
0.1957
0.43
Mattergen
Sn7(SI3)2
data_[Sn14S4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6630] _cell_length_b [4.4660] _cell_length_c [17.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sn7(SI3)2] _chemical_formula_sum '[Sn14 S4 I12]' _cell_volume [1096.5523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.1007 0.5000 0.9476 1.0 Sn Sn1 4 0.1251 0.5000 0.4732 1.0 Sn Sn2 4 0.2194 0.0000 0.2786 1.0 Sn Sn3 2 0.0000 0.0000 0.0000 1.0 S S4 4 0.1951 0.0000 0.4195 1.0 I I5 4 0.0532 0.5000 0.2406 1.0 I I6 4 0.1140 0.0000 0.6253 1.0 I I7 4 0.2490 0.0000 0.8808 1.0 ]
5.017
0.091
0.1968
0.91
Mattergen
Rb2NaSnF5
data_[Rb8Na4Sn4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9615] _cell_length_b [17.0456] _cell_length_c [11.0115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2NaSnF5] _chemical_formula_sum '[Rb8 Na4 Sn4 F20]' _cell_volume [743.5606] _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 0.1233 0.6753 1.0 Rb Rb1 4 0.0000 0.1412 0.3019 1.0 Na Na2 4 0.0000 0.2233 0.0281 1.0 Sn Sn3 4 0.0000 0.4572 0.4705 1.0 F F4 4 0.0000 0.0910 0.0381 1.0 F F5 4 0.0000 0.2823 0.6514 1.0 F F6 4 0.0000 0.3456 0.3867 1.0 F F7 4 0.0000 0.3507 0.9898 1.0 F F8 4 0.0000 0.4942 0.2822 1.0 ]
3.641
0.082
0.1428
0.82
Mattergen
Pr4Nd2SmY2
data_[Pr8Nd4Sm2Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5812] _cell_length_b [5.1740] _cell_length_c [8.2641] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7543] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4Nd2SmY2] _chemical_formula_sum '[Pr8 Nd4 Sm2 Y4]' _cell_volume [630.8535] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0548 0.5000 0.3297 1.0 Pr Pr1 4 0.2217 0.0000 0.3304 1.0 Nd Nd2 4 0.1113 0.0000 0.6691 1.0 Sm Sm3 2 0.0000 0.0000 0.0000 1.0 Y Y4 4 0.1672 0.5000 0.9998 1.0 ]
6.214
0.029
0.2437
0.29
Mattergen
CsCe2AgSe5
data_[Cs4Ce8Ag4Se20] 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 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.1487] _cell_length_b [8.1487] _cell_length_c [15.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CsCe2AgSe5] _chemical_formula_sum '[Cs4 Ce8 Ag4 Se20]' _cell_volume [1036.6650] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.2500 1.0 Ce Ce1 8 0.1639 0.3361 0.0000 1.0 Ag Ag2 4 0.0000 0.5000 0.2500 1.0 Se Se3 16 0.1434 0.3566 0.6156 1.0 Se Se4 4 0.0000 0.0000 0.0000 1.0 ]
5.868
0.061
0.2302
0.61
Mattergen
HoGa3Cu
data_[Ho2Ga6Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4902] _cell_length_b [5.7296] _cell_length_c [5.6117] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8467] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HoGa3Cu] _chemical_formula_sum '[Ho2 Ga6 Cu2]' _cell_volume [176.4350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3451 0.7500 0.3318 1.0 Ga Ga1 4 0.1525 0.5055 0.8238 1.0 Ga Ga2 2 0.4326 0.2500 0.1590 1.0 Cu Cu3 2 0.1375 0.2500 0.4656 1.0 ]
8.238
0.041
0.3231
0.41
Mattergen
CeTlCuS4
data_[Ce2Tl2Cu2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9987] _cell_length_b [5.2613] _cell_length_c [9.5130] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1376] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CeTlCuS4] _chemical_formula_sum '[Ce2 Tl2 Cu2 S8]' _cell_volume [336.4881] _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 0.2785 0.7500 0.5602 1.0 Tl Tl1 2 0.2722 0.7500 0.0357 1.0 Cu Cu2 2 0.2498 0.2500 0.3173 1.0 S S3 4 0.0066 0.0475 0.6980 1.0 S S4 2 0.4073 0.2500 0.5630 1.0 S S5 2 0.4591 0.2500 0.1745 1.0 ]
5.293
0.069
0.2076
0.69
Mattergen
Li2MgRh
data_[Li2Mg1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7963] _cell_length_b [3.7963] _cell_length_c [4.2650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2MgRh] _chemical_formula_sum '[Li2 Mg1 Rh1]' _cell_volume [61.4667] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 Rh Rh2 1 0.0000 0.0000 0.5000 1.0 ]
3.812
0.078
0.1495
0.78
Mattergen
SmSn2
data_[Sm4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4905] _cell_length_b [16.6458] _cell_length_c [4.4135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmSn2] _chemical_formula_sum '[Sm4 Sn8]' _cell_volume [329.9011] _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 0.0992 0.7500 1.0 Sn Sn1 4 0.0000 0.2513 0.2500 1.0 Sn Sn2 4 0.0000 0.4379 0.7500 1.0 ]
7.807
0.01
0.3062
0.1
Mattergen
BaZnNi
data_[Ba1Zn1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3452] _cell_length_b [4.3452] _cell_length_c [4.6775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaZnNi] _chemical_formula_sum '[Ba1 Zn1 Ni1]' _cell_volume [76.4846] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Zn Zn1 1 0.6667 0.3333 0.5000 1.0 Ni Ni2 1 0.3333 0.6667 0.5000 1.0 ]
5.676
0.073
0.2226
0.73
Mattergen
Sr2GePd6Pb
data_[Sr4Ge2Pd12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2348] _cell_length_b [5.6840] _cell_length_c [8.7217] _cell_angle_alpha [90.0000] _cell_angle_beta [131.0782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2GePd6Pb] _chemical_formula_sum '[Sr4 Ge2 Pd12 Pb2]' _cell_volume [457.2125] _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 0.2474 0.5000 0.2763 1.0 Ge Ge1 2 0.0000 0.0000 0.0000 1.0 Pd Pd2 8 0.0111 0.2490 0.7762 1.0 Pd Pd3 4 0.2465 0.0000 0.0981 1.0 Pb Pb4 2 0.0000 0.5000 0.5000 1.0 ]
7.944
0.057
0.3116
0.57
Mattergen
BaPOs
data_[Ba2P2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0945] _cell_length_b [4.0945] _cell_length_c [9.8520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaPOs] _chemical_formula_sum '[Ba2 P2 Os2]' _cell_volume [165.1658] _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 0.5000 0.7903 1.0 P P1 2 0.0000 0.5000 0.3802 1.0 Os Os2 2 0.0000 0.0000 0.5000 1.0 ]
7.209
0.052
0.2828
0.52
Mattergen
Rb3Zr(BiTe3)2
data_[Rb6Zr2Bi4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9590] _cell_length_b [13.8078] _cell_length_c [8.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5569] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Zr(BiTe3)2] _chemical_formula_sum '[Rb6 Zr2 Bi4 Te12]' _cell_volume [923.6156] _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 0.1728 0.5000 1.0 Rb Rb1 2 0.0000 0.5000 0.5000 1.0 Zr Zr2 2 0.0000 0.0000 0.0000 1.0 Bi Bi3 4 0.0000 0.3342 0.0000 1.0 Te Te4 8 0.2213 0.8431 0.1938 1.0 Te Te5 4 0.2472 0.0000 0.8038 1.0 ]
5.506
0.045
0.216
0.45
Mattergen
Na3Er2MnTe6
data_[Na6Er4Mn2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4498] _cell_length_b [12.9840] _cell_length_c [7.9475] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2219] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Er2MnTe6] _chemical_formula_sum '[Na6 Er4 Mn2 Te12]' _cell_volume [730.1931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1708 0.5000 1.0 Na Na1 2 0.0000 0.5000 0.5000 1.0 Er Er2 4 0.0000 0.3333 0.0000 1.0 Mn Mn3 2 0.0000 0.0000 0.0000 1.0 Te Te4 8 0.2333 0.1579 0.2240 1.0 Te Te5 4 0.2370 0.0000 0.7813 1.0 ]
5.567
0.045
0.2184
0.45
Mattergen
Cs3KAu
data_[Cs3K1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.0780] _cell_length_b [7.3786] _cell_length_c [10.2802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Cs3KAu] _chemical_formula_sum '[Cs3 K1 Au1]' _cell_volume [385.1826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.2471 1.0 Cs Cs1 1 0.5000 0.5000 0.0000 1.0 K K2 1 0.5000 0.5000 0.5000 1.0 Au Au3 1 0.5000 0.0000 0.0000 1.0 ]
2.737
0.025
0.1074
0.25
Mattergen
Tb4Ho3Cd2
data_[Tb8Ho6Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6597] _cell_length_b [4.8592] _cell_length_c [7.7403] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4Ho3Cd2] _chemical_formula_sum '[Tb8 Ho6 Cd4]' _cell_volume [521.7264] _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 0.0555 0.5000 0.3326 1.0 Tb Tb1 4 0.2209 0.0000 0.3200 1.0 Ho Ho2 4 0.1139 0.0000 0.6741 1.0 Ho Ho3 2 0.0000 0.0000 0.0000 1.0 Cd Cd4 4 0.1655 0.5000 0.9970 1.0 ]
8.627
0.07
0.3384
0.7
Mattergen
RbNi3(CO3)4
data_[Rb3Ni9C12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.5944] _cell_length_b [9.5944] _cell_length_c [8.3516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbNi3(CO3)4] _chemical_formula_sum '[Rb3 Ni9 C12 O36]' _cell_volume [665.7817] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1.0 Ni Ni1 9 0.0000 0.5464 0.0000 1.0 C C2 9 0.0000 0.4544 0.5000 1.0 C C3 3 0.0000 0.0000 0.5000 1.0 O O4 18 0.0042 0.2100 0.2144 1.0 O O5 9 0.0000 0.5924 0.5000 1.0 O O6 9 0.0000 0.8647 0.5000 1.0 ]
3.753
0.048
0.1472
0.48
Mattergen
LiGaSnCl6
data_[Li1Ga1Sn1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.4533] _cell_length_b [6.4533] _cell_length_c [6.1269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [LiGaSnCl6] _chemical_formula_sum '[Li1 Ga1 Sn1 Cl6]' _cell_volume [220.9744] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1.0 Ga Ga1 1 0.3333 0.6667 0.5000 1.0 Sn Sn2 1 0.6667 0.3333 0.0000 1.0 Cl Cl3 6 0.0379 0.3513 0.7247 1.0 ]
3.067
0.084
0.1203
0.84
Mattergen
Sm2TmPd
data_[Sm8Tm4Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8170] _cell_length_b [12.1243] _cell_length_c [9.6738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm2TmPd] _chemical_formula_sum '[Sm8 Tm4 Pd4]' _cell_volume [447.6911] _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 8 0.0000 0.3651 0.5600 1.0 Tm Tm1 4 0.0000 0.0712 0.7500 1.0 Pd Pd2 4 0.0000 0.2389 0.2500 1.0 ]
8.547
0.092
0.3353
0.92
Mattergen
RbLi2YI6
data_[Rb3Li6Y3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.9642] _cell_length_b [7.9642] _cell_length_c [21.8542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [RbLi2YI6] _chemical_formula_sum '[Rb3 Li6 Y3 I18]' _cell_volume [1200.4733] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.1968 1.0 Li Li1 3 0.0000 0.0000 0.4851 1.0 Li Li2 3 0.0000 0.0000 0.9945 1.0 Y Y3 3 0.0000 0.0000 0.6752 1.0 I I4 9 0.0019 0.3262 0.4109 1.0 I I5 9 0.0068 0.5840 0.2523 1.0 ]
3.941
0.052
0.1546
0.52
Mattergen
LiNdDySi
data_[Li4Nd4Dy4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1568] _cell_length_b [7.1568] _cell_length_c [7.1568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNdDySi] _chemical_formula_sum '[Li4 Nd4 Dy4 Si4]' _cell_volume [366.5640] _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 Nd Nd1 4 0.2500 0.2500 0.7500 1.0 Dy Dy2 4 0.2500 0.2500 0.2500 1.0 Si Si3 4 0.0000 0.0000 0.0000 1.0 ]
6.193
0.099
0.2429
0.99
Mattergen
K2Ce2RhS6
data_[K4Ce4Rh2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8414] _cell_length_b [11.4785] _cell_length_c [7.9283] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Ce2RhS6] _chemical_formula_sum '[K4 Ce4 Rh2 S12]' _cell_volume [596.4139] _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 0.0000 0.1716 0.0000 1.0 Ce Ce1 4 0.0000 0.3319 0.5000 1.0 Rh Rh2 2 0.0000 0.0000 0.5000 1.0 S S3 8 0.2178 0.1501 0.6920 1.0 S S4 4 0.2290 0.0000 0.3102 1.0 ]
3.64
0.072
0.1428
0.72
Mattergen
Rb2CuTe2
data_[Rb4Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0183] _cell_length_b [8.3289] _cell_length_c [10.8045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb2CuTe2] _chemical_formula_sum '[Rb4 Cu2 Te4]' _cell_volume [361.6040] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.1964 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Te Te2 4 0.0000 0.2870 0.5000 1.0 ]
4.497
0.075
0.1764
0.75
Mattergen
TbCu2Bi2(TeO2)2
data_[Tb2Cu4Bi4Te4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9494] _cell_length_b [3.9494] _cell_length_c [26.6886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TbCu2Bi2(TeO2)2] _chemical_formula_sum '[Tb2 Cu4 Bi4 Te4 O8]' _cell_volume [416.2794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 4 0.0000 0.5000 0.2500 1.0 Bi Bi2 4 0.0000 0.0000 0.4062 1.0 Te Te3 4 0.0000 0.0000 0.1848 1.0 O O4 8 0.0000 0.5000 0.0521 1.0 ]
8.163
0.03
0.3202
0.3
Mattergen
LiLa2CuN
data_[Li1La2Cu1N1] 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 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0957] _cell_length_b [5.0957] _cell_length_c [4.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa2CuN] _chemical_formula_sum '[Li1 La2 Cu1 N1]' _cell_volume [104.2473] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1.0 La La1 2 0.0000 0.5000 0.0000 1.0 Cu Cu2 1 0.5000 0.5000 0.5000 1.0 N N3 1 0.0000 0.0000 0.0000 1.0 ]
5.771
0.083
0.2264
0.83
Mattergen
HoSiPd2
data_[Ho4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3413] _cell_length_b [6.9800] _cell_length_c [5.5392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoSiPd2] _chemical_formula_sum '[Ho4 Si4 Pd8]' _cell_volume [283.8434] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0278 0.7500 0.3555 1.0 Si Si1 4 0.1226 0.2500 0.1452 1.0 Pd Pd2 8 0.1773 0.5509 0.9059 1.0 ]
9.497
0.0
0.3725
0.0
Mattergen
Sr(BiPt)4
data_[Sr2Bi8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [9.3747] _cell_length_b [9.3747] _cell_length_c [5.5972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Sr(BiPt)4] _chemical_formula_sum '[Sr2 Bi8 Pt8]' _cell_volume [491.9100] _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 Bi Bi1 8 0.1200 0.6470 0.4018 1.0 Pt Pt2 8 0.1403 0.7026 0.9006 1.0 ]
11.504
0.096
0.4512
0.96
Mattergen
Ba2CdHg
data_[Ba2Cd1Hg1] 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 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9945] _cell_length_b [5.9945] _cell_length_c [4.2839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2CdHg] _chemical_formula_sum '[Ba2 Cd1 Hg1]' _cell_volume [153.9363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1.0 Cd Cd1 1 0.5000 0.5000 0.0000 1.0 Hg Hg2 1 0.0000 0.0000 0.0000 1.0 ]
6.339
0.005
0.2486
0.05
Mattergen
PrSm2YTe6
data_[Pr3Sm6Y3Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.8668] _cell_length_b [7.8668] _cell_length_c [21.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [PrSm2YTe6] _chemical_formula_sum '[Pr3 Sm6 Y3 Te18]' _cell_volume [1147.1165] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.8198 1.0 Sm Sm1 3 0.0000 0.0000 0.0096 1.0 Sm Sm2 3 0.0000 0.0000 0.5120 1.0 Y Y3 3 0.0000 0.0000 0.3229 1.0 Te Te4 9 0.0059 0.3177 0.9169 1.0 Te Te5 9 0.0314 0.6733 0.0822 1.0 ]
5.629
0.081
0.2208
0.81