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mattergen_den_ehull

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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
Ca2AgIrN
data_[Ca2Ag1Ir1N1] 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 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1179] _cell_length_b [5.1179] _cell_length_c [3.7931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2AgIrN] _chemical_formula_sum '[Ca2 Ag1 Ir1 N1]' _cell_volume [99.3537] _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 0.0000 1.0 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 Ir Ir2 1 0.0000 0.0000 0.5000 1.0 N N3 1 0.0000 0.0000 0.0000 1.0 ]
6.589
0.0
0.2585
0.0
Mattergen
Pr2HfScAs4
data_[Pr2Hf1Sc1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0428] _cell_length_b [4.0658] _cell_length_c [7.0762] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr2HfScAs4] _chemical_formula_sum '[Pr2 Hf1 Sc1 As4]' _cell_volume [191.1640] _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 0.5000 0.5000 1.0 Pr Pr1 1 0.5000 0.0000 0.5000 1.0 Hf Hf2 1 0.0000 0.0000 0.0000 1.0 Sc Sc3 1 0.5000 0.5000 0.0000 1.0 As As4 2 0.2384 0.5000 0.2206 1.0 As As5 2 0.2573 0.0000 0.7791 1.0 ]
6.992
0.015
0.2743
0.15
Mattergen
CsNi(PbCl4)2
data_[Cs1Ni1Pb2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5851] _cell_length_b [7.2278] _cell_length_c [8.4828] _cell_angle_alpha [71.3659] _cell_angle_beta [89.0532] _cell_angle_gamma [89.9118] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsNi(PbCl4)2] _chemical_formula_sum '[Cs1 Ni1 Pb2 Cl8]' _cell_volume [382.5259] _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 0.5000 0.5000 1.0 Ni Ni1 1 0.0000 0.0000 0.0000 1.0 Pb Pb2 2 0.4608 0.9666 0.7571 1.0 Cl Cl3 2 0.0407 0.9421 0.7243 1.0 Cl Cl4 2 0.2390 0.2335 0.9171 1.0 Cl Cl5 2 0.2390 0.7757 0.1061 1.0 Cl Cl6 2 0.4921 0.2693 0.4573 1.0 ]
3.862
0.012
0.1515
0.12
Mattergen
SrLaGa2
data_[Sr2La2Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3851] _cell_length_b [4.5706] _cell_length_c [11.8595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SrLaGa2] _chemical_formula_sum '[Sr2 La2 Ga4]' _cell_volume [237.7003] _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 0.5000 0.0000 0.0217 1.0 La La1 2 0.0000 0.0000 0.7423 1.0 Ga Ga2 2 0.0000 0.0000 0.4404 1.0 Ga Ga3 2 0.5000 0.0000 0.3091 1.0 ]
5.113
0.057
0.2006
0.57
Mattergen
Rb2CdIn4Bi3
data_[Rb2Cd1In4Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.1997] _cell_length_b [5.1997] _cell_length_c [13.5546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Rb2CdIn4Bi3] _chemical_formula_sum '[Rb2 Cd1 In4 Bi3]' _cell_volume [366.4768] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7442 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 In In2 2 0.0000 0.5000 0.3737 1.0 In In3 1 0.0000 0.0000 0.0000 1.0 In In4 1 0.5000 0.5000 0.0000 1.0 Bi Bi5 2 0.0000 0.5000 0.1277 1.0 Bi Bi6 1 0.0000 0.0000 0.5000 1.0 ]
6.206
0.042
0.2434
0.42
Mattergen
Tm3Al8Ag3
data_[Tm6Al16Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3904] _cell_length_b [9.6995] _cell_length_c [12.6694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tm3Al8Ag3] _chemical_formula_sum '[Tm6 Al16 Ag6]' _cell_volume [539.5270] _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 0.0000 0.0000 0.2030 1.0 Tm Tm1 2 0.0000 0.0000 0.5000 1.0 Al Al2 8 0.0000 0.2841 0.3636 1.0 Al Al3 8 0.0000 0.3675 0.1588 1.0 Ag Ag4 4 0.0000 0.1969 0.0000 1.0 Ag Ag5 2 0.0000 0.5000 0.5000 1.0 ]
6.44
0.018
0.2526
0.18
Mattergen
K2Zr(AsO3)2
data_[K4Zr2As4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0288] _cell_length_b [5.7901] _cell_length_c [7.0711] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6773] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Zr(AsO3)2] _chemical_formula_sum '[K4 Zr2 As4 O12]' _cell_volume [409.7604] _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 0.1755 0.0000 0.6908 1.0 Zr Zr1 2 0.0000 0.5000 0.5000 1.0 As As2 4 0.1535 0.0000 0.2134 1.0 O O3 8 0.0794 0.2369 0.3317 1.0 O O4 4 0.1834 0.5000 0.6663 1.0 ]
3.366
0.025
0.132
0.25
Mattergen
Na2ZnS2
data_[Na8Zn4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9201] _cell_length_b [7.0801] _cell_length_c [6.9017] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5776] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2ZnS2] _chemical_formula_sum '[Na8 Zn4 S8]' _cell_volume [435.0257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0505 0.2360 0.5114 1.0 Na Na1 4 0.3208 0.6707 0.4483 1.0 Zn Zn2 4 0.3723 0.0950 0.3442 1.0 S S3 4 0.1460 0.5421 0.7467 1.0 S S4 4 0.4116 0.1114 0.6930 1.0 ]
2.68
0.0
0.1051
0.0
Mattergen
Ce(ScSe2)2
data_[Ce4Sc8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9591] _cell_length_b [12.8579] _cell_length_c [13.4606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce(ScSe2)2] _chemical_formula_sum '[Ce4 Sc8 Se16]' _cell_volume [685.2234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3812 0.2500 1.0 Sc Sc1 8 0.0000 0.1302 0.0632 1.0 Se Se2 8 0.0000 0.2300 0.6166 1.0 Se Se3 4 0.0000 0.0534 0.2500 1.0 Se Se4 4 0.0000 0.5000 0.0000 1.0 ]
5.291
0.002
0.2075
0.02
Mattergen
LaPdPb
data_[La3Pd3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.9099] _cell_length_b [7.9099] _cell_length_c [4.2282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LaPdPb] _chemical_formula_sum '[La3 Pd3 Pb3]' _cell_volume [229.1013] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.4107 0.5000 1.0 Pd Pd1 2 0.3333 0.6667 0.0000 1.0 Pd Pd2 1 0.0000 0.0000 0.5000 1.0 Pb Pb3 3 0.0000 0.7476 0.0000 1.0 ]
9.84
0.0
0.386
0.0
Mattergen
CsSiHgTe3
data_[Cs4Si4Hg4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7569] _cell_length_b [8.5323] _cell_length_c [8.5111] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3949] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsSiHgTe3] _chemical_formula_sum '[Cs4 Si4 Hg4 Te12]' _cell_volume [971.8365] _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 0.1604 0.5000 0.2339 1.0 Si Si1 4 0.0095 0.0000 0.8649 1.0 Hg Hg2 4 0.0000 0.2063 0.5000 1.0 Te Te3 8 0.1032 0.2490 0.8182 1.0 Te Te4 4 0.1536 0.0000 0.3408 1.0 ]
5.088
0.017
0.1996
0.17
Mattergen
LaZn4Ru
data_[La4Zn16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4467] _cell_length_b [7.4467] _cell_length_c [7.4467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaZn4Ru] _chemical_formula_sum '[La4 Zn16 Ru4]' _cell_volume [412.9517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1.0 Zn Zn1 16 0.1272 0.1272 0.6272 1.0 Ru Ru2 4 0.0000 0.0000 0.0000 1.0 ]
8.068
0.09
0.3165
0.9
Mattergen
GeCl4
data_[Ge4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.5837] _cell_length_b [7.0282] _cell_length_c [10.6745] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8325] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [GeCl4] _chemical_formula_sum '[Ge4 Cl16]' _cell_volume [774.1750] _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 [ Ge Ge0 4 0.2520 0.5730 0.6407 1.0 Cl Cl1 4 0.0950 0.0713 0.1955 1.0 Cl Cl2 4 0.1973 0.6400 0.0898 1.0 Cl Cl3 4 0.2989 0.0684 0.9801 1.0 Cl Cl4 4 0.4169 0.5709 0.7980 1.0 ]
1.84
0.0
0.0722
0.0
Mattergen
Er2CrCo2
data_[Er4Cr2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7530] _cell_length_b [5.3165] _cell_length_c [8.6881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er2CrCo2] _chemical_formula_sum '[Er4 Cr2 Co4]' _cell_volume [173.3502] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.5000 0.2000 1.0 Cr Cr1 2 0.0000 0.0000 0.0000 1.0 Co Co2 4 0.0000 0.2503 0.5000 1.0 ]
9.663
0.083
0.379
0.83
Mattergen
SnAs3
data_[Sn6As18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9197] _cell_length_b [7.9197] _cell_length_c [11.0306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SnAs3] _chemical_formula_sum '[Sn6 As18]' _cell_volume [599.1661] _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 [ Sn Sn0 6 0.0000 0.0000 0.2618 1.0 As As1 18 0.0193 0.5097 0.7242 1.0 ]
5.711
0.0
0.224
0.0
Mattergen
Ag4Pt7
data_[Ag8Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8557] _cell_length_b [2.8057] _cell_length_c [7.0881] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6514] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag4Pt7] _chemical_formula_sum '[Ag8 Pt14]' _cell_volume [361.0847] _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 [ Ag Ag0 4 0.1379 0.5000 0.0777 1.0 Ag Ag1 4 0.2218 0.5000 0.8121 1.0 Pt Pt2 4 0.0515 0.5000 0.3529 1.0 Pt Pt3 4 0.0807 0.0000 0.7066 1.0 Pt Pt4 4 0.1842 0.0000 0.4498 1.0 Pt Pt5 2 0.0000 0.0000 0.0000 1.0 ]
16.528
0.041
0.6483
0.41
Mattergen
NaLi2BiBr6
data_[Na3Li6Bi3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.1720] _cell_length_b [7.1720] _cell_length_c [19.5544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [NaLi2BiBr6] _chemical_formula_sum '[Na3 Li6 Bi3 Br18]' _cell_volume [871.0852] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.8115 1.0 Li Li1 3 0.0000 0.0000 0.0053 1.0 Li Li2 3 0.0000 0.0000 0.5181 1.0 Bi Bi3 3 0.0000 0.0000 0.3231 1.0 Br Br4 9 0.0298 0.3440 0.5846 1.0 Br Br5 9 0.0471 0.7059 0.0833 1.0 ]
4.148
0.026
0.1627
0.26
Mattergen
Pr6Sm3Y2Er
data_[Pr12Sm6Y4Er2] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3641] _cell_length_b [10.9771] _cell_length_c [11.9425] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9459] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Sm3Y2Er] _chemical_formula_sum '[Pr12 Sm6 Y4 Er2]' _cell_volume [821.7559] _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 8 0.2490 0.1661 0.2475 1.0 Pr Pr1 4 0.2494 0.0000 0.7524 1.0 Sm Sm2 4 0.0000 0.1666 0.5000 1.0 Sm Sm3 2 0.0000 0.5000 0.5000 1.0 Y Y4 4 0.0000 0.3333 0.0000 1.0 Er Er5 2 0.0000 0.0000 0.0000 1.0 ]
6.634
0.032
0.2602
0.32
Mattergen
RbTaTlBr6
data_[Rb2Ta2Tl2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.9856] _cell_length_b [7.9856] _cell_length_c [13.4155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbTaTlBr6] _chemical_formula_sum '[Rb2 Ta2 Tl2 Br12]' _cell_volume [740.8981] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1.0 Ta Ta1 2 0.3333 0.6667 0.2500 1.0 Tl Tl2 2 0.3333 0.6667 0.7500 1.0 Br Br3 12 0.0669 0.4042 0.1382 1.0 ]
4.259
0.049
0.1671
0.49
Mattergen
KRb2BiO4
data_[K4Rb8Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1153] _cell_length_b [7.6063] _cell_length_c [11.5349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [KRb2BiO4] _chemical_formula_sum '[K4 Rb8 Bi4 O16]' _cell_volume [624.2874] _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 0.0000 0.0000 1.0 K K1 4 0.0000 0.0000 0.5000 1.0 Rb Rb2 4 0.2500 0.2500 0.2500 1.0 Bi Bi3 4 0.2500 0.2500 0.7500 1.0 O O4 8 0.0000 0.0520 0.7496 1.0 O O5 8 0.2431 0.2500 0.5709 1.0 ]
5.139
0.038
0.2016
0.38
Mattergen
RbHgGeIr
data_[Rb2Hg2Ge2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2492] _cell_length_b [4.2492] _cell_length_c [12.9831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [RbHgGeIr] _chemical_formula_sum '[Rb2 Hg2 Ge2 Ir2]' _cell_volume [234.4201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.2450 1.0 Hg Hg1 2 0.0000 0.0000 0.5000 1.0 Ge Ge2 2 0.0000 0.5000 0.9020 1.0 Ir Ir3 2 0.0000 0.0000 0.0000 1.0 ]
7.805
0.061
0.3062
0.61
Mattergen
RbLaAu2
data_[Rb1La1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9262] _cell_length_b [3.9262] _cell_length_c [8.3591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLaAu2] _chemical_formula_sum '[Rb1 La1 Au2]' _cell_volume [128.8571] _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 0.5000 0.5000 0.5000 1.0 La La1 1 0.5000 0.5000 0.0000 1.0 Au Au2 2 0.0000 0.0000 0.1812 1.0 ]
7.968
0.055
0.3125
0.55
Mattergen
Rb2BaAgI5
data_[Rb8Ba4Ag4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.0003] _cell_length_b [21.8127] _cell_length_c [15.7058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2BaAgI5] _chemical_formula_sum '[Rb8 Ba4 Ag4 I20]' _cell_volume [1713.0145] _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 0.1120 0.6874 1.0 Rb Rb1 4 0.0000 0.1140 0.3441 1.0 Ba Ba2 4 0.0000 0.1928 0.0297 1.0 Ag Ag3 4 0.0000 0.4450 0.4204 1.0 I I4 4 0.0000 0.0336 0.0113 1.0 I I5 4 0.0000 0.2969 0.6830 1.0 I I6 4 0.0000 0.3121 0.3730 1.0 I I7 4 0.0000 0.3498 0.0156 1.0 I I8 4 0.0000 0.4965 0.7596 1.0 ]
4.074
0.01
0.1598
0.1
Mattergen
Cs4Ag3PbCl12
data_[Cs8Ag6Pb2Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [10.6581] _cell_length_b [10.6581] _cell_length_c [10.6581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Cs4Ag3PbCl12] _chemical_formula_sum '[Cs8 Ag6 Pb2 Cl24]' _cell_volume [1210.7237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1.0 Ag Ag1 6 0.0000 0.0000 0.5000 1.0 Pb Pb2 2 0.0000 0.0000 0.0000 1.0 Cl Cl3 12 0.0000 0.0000 0.2536 1.0 Cl Cl4 12 0.0000 0.2500 0.5000 1.0 ]
4.081
0.023
0.1601
0.23
Mattergen
Al3Ag4
data_[Al6Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1685] _cell_length_b [2.9763] _cell_length_c [7.1763] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al3Ag4] _chemical_formula_sum '[Al6 Ag8]' _cell_volume [239.1320] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0783 0.5000 0.7208 1.0 Al Al1 2 0.0000 0.0000 0.0000 1.0 Ag Ag2 4 0.1314 0.0000 0.4295 1.0 Ag Ag3 4 0.2088 0.5000 0.1409 1.0 ]
7.116
0.021
0.2791
0.21
Mattergen
Lu3(Al2Sn)2
data_[Lu3Al4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3050] _cell_length_b [7.3050] _cell_length_c [4.2559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Lu3(Al2Sn)2] _chemical_formula_sum '[Lu3 Al4 Sn2]' _cell_volume [196.6775] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 3 0.0000 0.3891 0.0000 1.0 Al Al1 3 0.0000 0.7622 0.5000 1.0 Al Al2 1 0.0000 0.0000 0.0000 1.0 Sn Sn3 2 0.3333 0.6667 0.5000 1.0 ]
7.347
0.083
0.2882
0.83
Mattergen
LiTbSbRh
data_[Li4Tb4Sb4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6648] _cell_length_b [6.6648] _cell_length_c [6.6648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTbSbRh] _chemical_formula_sum '[Li4 Tb4 Sb4 Rh4]' _cell_volume [296.0500] _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 Tb Tb1 4 0.0000 0.0000 0.0000 1.0 Sb Sb2 4 0.0000 0.0000 0.5000 1.0 Rh Rh3 4 0.2500 0.2500 0.2500 1.0 ]
8.762
0.036
0.3437
0.36
Mattergen
Na3Sc2InS6
data_[Na6Sc4In2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5871] _cell_length_b [11.4085] _cell_length_c [7.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2294] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Sc2InS6] _chemical_formula_sum '[Na6 Sc4 In2 S12]' _cell_volume [501.2705] _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 0.1647 0.5000 1.0 Na Na1 2 0.0000 0.5000 0.5000 1.0 Sc Sc2 4 0.0000 0.3331 0.0000 1.0 In In3 2 0.0000 0.0000 0.0000 1.0 S S4 8 0.2422 0.1694 0.2179 1.0 S S5 4 0.2336 0.5000 0.2178 1.0 ]
3.088
0.019
0.1211
0.19
Mattergen
Tb2CdSn
data_[Tb8Cd4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5111] _cell_length_b [7.5111] _cell_length_c [7.5111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2CdSn] _chemical_formula_sum '[Tb8 Cd4 Sn4]' _cell_volume [423.7466] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1.0 Cd Cd1 4 0.0000 0.0000 0.0000 1.0 Sn Sn2 4 0.0000 0.0000 0.5000 1.0 ]
8.605
0.077
0.3375
0.77
Mattergen
Tl3Te4
data_[Tl6Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6862] _cell_length_b [4.6985] _cell_length_c [12.9559] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3773] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl3Te4] _chemical_formula_sum '[Tl6 Te8]' _cell_volume [514.4057] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0637 0.5000 0.7272 1.0 Tl Tl1 2 0.0000 0.0000 0.0000 1.0 Te Te2 4 0.1271 0.0000 0.4531 1.0 Te Te3 4 0.2168 0.5000 0.1563 1.0 ]
7.254
0.086
0.2845
0.86
Mattergen
BeCoMo
data_[Be6Co6Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.0235] _cell_length_b [3.2339] _cell_length_c [10.2839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5808] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BeCoMo] _chemical_formula_sum '[Be6 Co6 Mo6]' _cell_volume [200.3147] _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 [ Be Be0 2 0.2343 0.2500 0.9193 1.0 Be Be1 2 0.2348 0.7500 0.5857 1.0 Be Be2 2 0.2762 0.2500 0.2504 1.0 Co Co3 2 0.0089 0.2500 0.0948 1.0 Co Co4 2 0.1413 0.2500 0.4553 1.0 Co Co5 2 0.3571 0.7500 0.7957 1.0 Mo Mo6 2 0.0245 0.2500 0.7108 1.0 Mo Mo7 2 0.3529 0.7500 0.0773 1.0 Mo Mo8 2 0.4703 0.7500 0.3876 1.0 ]
8.151
0.056
0.3197
0.56
Mattergen
NaLi2InHg4
data_[Na3Li6In3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0211] _cell_length_b [5.0211] _cell_length_c [24.9104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaLi2InHg4] _chemical_formula_sum '[Na3 Li6 In3 Hg12]' _cell_volume [543.8953] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1.0 Li Li1 6 0.0000 0.0000 0.2462 1.0 In In2 3 -0.0000 -0.0000 0.5000 1.0 Hg Hg3 6 0.0000 0.0000 0.1213 1.0 Hg Hg4 6 0.0000 0.0000 0.3716 1.0 ]
8.738
0.039
0.3427
0.39
Mattergen
ZnAgBiCl6
data_[Zn2Ag2Bi2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.6826] _cell_length_b [6.6826] _cell_length_c [12.1838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [ZnAgBiCl6] _chemical_formula_sum '[Zn2 Ag2 Bi2 Cl12]' _cell_volume [471.1999] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.3333 0.6667 0.2500 1.0 Ag Ag1 2 0.0000 0.0000 0.0000 1.0 Bi Bi2 2 0.3333 0.6667 0.7500 1.0 Cl Cl3 12 0.0276 0.3635 0.1300 1.0 ]
4.193
0.045
0.1645
0.45
Mattergen
Na3HoF7
data_[Na6Ho2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2484] _cell_length_b [7.9889] _cell_length_c [6.2928] _cell_angle_alpha [90.0000] _cell_angle_beta [130.2527] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Na3HoF7] _chemical_formula_sum '[Na6 Ho2 F14]' _cell_volume [316.4720] _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 0.4947 0.2774 0.4870 1.0 Na Na1 2 0.4922 0.0000 0.9237 1.0 Ho Ho2 2 0.0568 0.0000 0.0479 1.0 F F3 4 0.1094 0.2642 0.2152 1.0 F F4 4 0.3543 0.2957 0.7302 1.0 F F5 2 0.1687 0.0000 0.8138 1.0 F F6 2 0.3564 0.5000 0.1590 1.0 F F7 2 0.3841 0.0000 0.4408 1.0 ]
3.85
0.037
0.151
0.37
Mattergen
Tb3HoBi4
data_[Tb6Ho2Bi8] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.9672] _cell_length_b [12.6603] _cell_length_c [4.4960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb3HoBi4] _chemical_formula_sum '[Tb6 Ho2 Bi8]' _cell_volume [510.4234] _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 0.2500 0.2500 0.0000 1.0 Tb Tb1 2 0.0000 0.5000 0.5000 1.0 Ho Ho2 2 0.0000 0.0000 0.5000 1.0 Bi Bi3 4 0.0000 0.2493 0.5000 1.0 Bi Bi4 4 0.2486 0.0000 0.0000 1.0 ]
9.614
0.0
0.3771
0.0
Mattergen
NdMgAg2
data_[Nd4Mg4Ag8] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1619] _cell_length_b [7.1619] _cell_length_c [7.1619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdMgAg2] _chemical_formula_sum '[Nd4 Mg4 Ag8]' _cell_volume [367.3500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1.0 Mg Mg1 4 0.0000 0.0000 0.5000 1.0 Ag Ag2 8 0.2500 0.2500 0.2500 1.0 ]
6.948
0.0
0.2725
0.0
Mattergen
K2Er(OsO4)3
data_[K6Er3Os9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3419] _cell_length_b [7.3419] _cell_length_c [18.3553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Er(OsO4)3] _chemical_formula_sum '[K6 Er3 Os9 O36]' _cell_volume [856.8611] _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 6 0.0000 0.0000 0.3673 1.0 Er Er1 3 0.0000 0.0000 0.0000 1.0 Os Os2 9 0.0000 0.5000 0.5000 1.0 O O3 18 0.0396 0.5198 0.6007 1.0 O O4 18 0.0798 0.5399 0.8433 1.0 ]
5.861
0.073
0.2299
0.73
Mattergen
ZnAg2
data_[Zn2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9055] _cell_length_b [2.9055] _cell_length_c [12.0407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZnAg2] _chemical_formula_sum '[Zn2 Ag4]' _cell_volume [101.6469] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1.0 Ag Ag1 4 0.0000 0.0000 0.3403 1.0 ]
9.186
0.031
0.3603
0.31
Mattergen
LiAl2Zn
data_[Li2Al4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.6590] _cell_length_b [5.6763] _cell_length_c [4.8358] _cell_angle_alpha [90.0000] _cell_angle_beta [124.1264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [LiAl2Zn] _chemical_formula_sum '[Li2 Al4 Zn2]' _cell_volume [128.5869] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0006 0.5000 1.0 Al Al1 2 0.0000 0.4989 0.5000 1.0 Al Al2 2 0.0000 0.7517 0.0000 1.0 Zn Zn3 2 0.0000 0.2488 0.0000 1.0 ]
3.262
0.031
0.128
0.31
Mattergen
CaTb3N4
data_[Ca1Tb3N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9403] _cell_length_b [4.9403] _cell_length_c [4.9403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaTb3N4] _chemical_formula_sum '[Ca1 Tb3 N4]' _cell_volume [120.5775] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 Tb Tb1 3 0.0000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 N N3 1 0.5000 0.5000 0.5000 1.0 ]
7.889
0.081
0.3094
0.81
Mattergen
BaNa3Tl7
data_[Ba2Na6Tl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0473] _cell_length_b [9.3941] _cell_length_c [7.1586] _cell_angle_alpha [90.0000] _cell_angle_beta [93.1391] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaNa3Tl7] _chemical_formula_sum '[Ba2 Na6 Tl14]' _cell_volume [741.8007] _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 0.5000 1.0 Na Na1 4 0.0000 0.1807 0.0000 1.0 Na Na2 2 0.0000 0.0000 0.5000 1.0 Tl Tl3 8 0.2398 0.1780 0.7222 1.0 Tl Tl4 4 0.2317 0.0000 0.1589 1.0 Tl Tl5 2 0.0000 0.5000 0.0000 1.0 ]
7.329
0.094
0.2875
0.94
Mattergen
Er2Be15Ni2
data_[Er6Be45Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8013] _cell_length_b [7.8013] _cell_length_c [11.3731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2Be15Ni2] _chemical_formula_sum '[Er6 Be45 Ni6]' _cell_volume [599.4349] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.3421 1.0 Be Be1 18 0.0000 0.2751 0.0000 1.0 Be Be2 18 0.0081 0.5040 0.8395 1.0 Be Be3 9 0.0000 0.5000 0.5000 1.0 Ni Ni4 6 0.0000 0.0000 0.1038 1.0 ]
4.879
0.043
0.1914
0.43
Mattergen
CeMnSi
data_[Ce4Mn4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6336] _cell_length_b [4.2934] _cell_length_c [4.7600] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3729] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeMnSi] _chemical_formula_sum '[Ce4 Mn4 Si4]' _cell_volume [215.0018] _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 0.1250 0.5000 0.3132 1.0 Mn Mn1 4 0.1921 0.5000 0.8971 1.0 Si Si2 4 0.0893 0.0000 0.8343 1.0 ]
6.894
0.014
0.2704
0.14
Mattergen
K4Pr3TmO8
data_[K12Pr9Tm3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2267] _cell_length_b [7.2267] _cell_length_c [18.8992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4Pr3TmO8] _chemical_formula_sum '[K12 Pr9 Tm3 O24]' _cell_volume [854.7740] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.0000 1.0 K K1 3 0.0000 0.0000 0.0000 1.0 Pr Pr2 9 0.0000 0.5000 0.5000 1.0 Tm Tm3 3 -0.0000 -0.0000 0.5000 1.0 O O4 18 0.0142 0.5071 0.2295 1.0 O O5 6 0.0000 0.0000 0.2312 1.0 ]
5.106
0.016
0.2003
0.16
Mattergen
Tm8Ga3SiTe4
data_[Tm24Ga9Si3Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1785] _cell_length_b [8.1785] _cell_length_c [21.9361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm8Ga3SiTe4] _chemical_formula_sum '[Tm24 Ga9 Si3 Te12]' _cell_volume [1270.6963] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 18 0.0026 0.5013 0.2424 1.0 Tm Tm1 6 0.0000 0.0000 0.2442 1.0 Ga Ga2 9 0.0000 0.5000 0.5000 1.0 Si Si3 3 -0.0000 -0.0000 0.5000 1.0 Te Te4 9 0.0000 0.5000 0.0000 1.0 Te Te5 3 0.0000 0.0000 0.0000 1.0 ]
8.229
0.075
0.3228
0.75
Mattergen
Zr2Al2Zn
data_[Zr4Al4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6882] _cell_length_b [6.6882] _cell_length_c [4.2339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2Al2Zn] _chemical_formula_sum '[Zr4 Al4 Zn2]' _cell_volume [189.3921] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1679 0.3321 0.5000 1.0 Al Al1 4 0.1349 0.6349 0.0000 1.0 Zn Zn2 2 0.0000 0.0000 0.0000 1.0 ]
5.293
0.097
0.2076
0.97
Mattergen
Hf(ZrCu)2
data_[Hf2Zr4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5891] _cell_length_b [7.5891] _cell_length_c [3.2649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf(ZrCu)2] _chemical_formula_sum '[Hf2 Zr4 Cu4]' _cell_volume [188.0375] _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 [ Hf Hf0 2 0.0000 0.0000 0.0000 1.0 Zr Zr1 4 0.1749 0.3251 0.5000 1.0 Cu Cu2 4 0.1199 0.6199 0.0000 1.0 ]
8.619
0.085
0.3381
0.85
Mattergen
HoPd3
data_[Ho2Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1727] _cell_length_b [4.1727] _cell_length_c [8.1262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HoPd3] _chemical_formula_sum '[Ho2 Pd6]' _cell_volume [141.4863] _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 0.0000 0.0000 0.0000 1.0 Pd Pd1 4 0.0000 0.5000 0.2500 1.0 Pd Pd2 2 0.0000 0.0000 0.5000 1.0 ]
11.365
0.099
0.4458
0.99
Mattergen
Ga2CuO4
data_[Ga16Cu8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4482] _cell_length_b [8.4482] _cell_length_c [8.4482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ga2CuO4] _chemical_formula_sum '[Ga16 Cu8 O32]' _cell_volume [602.9645] _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 [ Ga Ga0 16 0.1250 0.1250 0.6250 1.0 Cu Cu1 8 0.0000 0.0000 0.0000 1.0 O O2 32 0.1134 0.1134 0.3866 1.0 ]
5.882
0.076
0.2307
0.76
Mattergen
AgPt7
data_[Ag4Pt28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9812] _cell_length_b [7.9812] _cell_length_c [7.9812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgPt7] _chemical_formula_sum '[Ag4 Pt28]' _cell_volume [508.3968] _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 [ Ag Ag0 4 0.0000 0.0000 0.0000 1.0 Pt Pt1 24 0.0000 0.2500 0.2500 1.0 Pt Pt2 4 0.0000 0.0000 0.5000 1.0 ]
19.251
0.052
0.7551
0.52
Mattergen
CaTeO3
data_[Ca4Te4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4723] _cell_length_b [8.4074] _cell_length_c [5.7347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaTeO3] _chemical_formula_sum '[Ca4 Te4 O12]' _cell_volume [312.0556] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1.0 Te Te1 4 0.0015 0.7500 0.9863 1.0 O O2 8 0.1707 0.5824 0.8622 1.0 O O3 4 0.0763 0.7500 0.3079 1.0 ]
4.591
0.026
0.1801
0.26
Mattergen
SrLi4MgCd2
data_[Sr3Li12Mg3Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8562] _cell_length_b [4.8562] _cell_length_c [26.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrLi4MgCd2] _chemical_formula_sum '[Sr3 Li12 Mg3 Cd6]' _cell_volume [546.7455] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1.0 Li Li1 6 0.0000 0.0000 0.1305 1.0 Li Li2 6 0.0000 0.0000 0.3985 1.0 Mg Mg3 3 -0.0000 -0.0000 0.5000 1.0 Cd Cd4 6 0.0000 0.0000 0.2396 1.0 ]
3.321
0.064
0.1303
0.64
Mattergen
BaNa5Au2
data_[Ba2Na10Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6544] _cell_length_b [9.5932] _cell_length_c [11.2645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaNa5Au2] _chemical_formula_sum '[Ba2 Na10 Au4]' _cell_volume [502.9641] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1.0 Na Na1 8 0.0000 0.1836 0.3338 1.0 Na Na2 2 0.0000 0.5000 0.0000 1.0 Au Au3 4 0.0000 0.5000 0.2766 1.0 ]
4.267
0.003
0.1674
0.03
Mattergen
GaPtO4
data_[Ga4Pt4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.4598] _cell_length_b [6.4598] _cell_length_c [6.2455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [GaPtO4] _chemical_formula_sum '[Ga4 Pt4 O16]' _cell_volume [260.6180] _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 [ Ga Ga0 4 0.0000 0.0000 0.5090 1.0 Pt Pt1 4 0.0000 0.0000 0.9938 1.0 O O2 8 0.0000 0.1926 0.2503 1.0 O O3 8 0.0000 0.1956 0.7483 1.0 ]
8.38
0.0
0.3287
0.0
Mattergen
LiHgAsS4
data_[Li2Hg2As2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.0299] _cell_length_b [6.0299] _cell_length_c [9.8049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiHgAsS4] _chemical_formula_sum '[Li2 Hg2 As2 S8]' _cell_volume [356.5017] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1.0 Hg Hg1 2 0.0000 0.0000 0.0000 1.0 As As2 2 0.0000 0.5000 0.2500 1.0 S S3 8 0.2141 0.7308 0.3633 1.0 ]
3.826
0.03
0.1501
0.3
Mattergen
Ce2DySnC
data_[Ce2Dy1Sn1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9551] _cell_length_b [4.9551] _cell_length_c [4.9579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2DySnC] _chemical_formula_sum '[Ce2 Dy1 Sn1 C1]' _cell_volume [121.7325] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.0000 1.0 Dy Dy1 1 0.0000 0.0000 0.5000 1.0 Sn Sn2 1 0.5000 0.5000 0.5000 1.0 C C3 1 0.0000 0.0000 0.0000 1.0 ]
7.822
0.004
0.3068
0.04
Mattergen
Ho3Al3CoHg2
data_[Ho3Al3Co1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1795] _cell_length_b [7.1795] _cell_length_c [4.2365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ho3Al3CoHg2] _chemical_formula_sum '[Ho3 Al3 Co1 Hg2]' _cell_volume [189.1145] _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 3 0.0000 0.6121 0.0000 1.0 Al Al1 3 0.0000 0.2190 0.5000 1.0 Co Co2 1 0.0000 0.0000 0.0000 1.0 Hg Hg3 2 0.3333 0.6667 0.5000 1.0 ]
9.095
0.041
0.3568
0.41
Mattergen
Sm3Rh
data_[Sm12Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2813] _cell_length_b [9.7659] _cell_length_c [6.4140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sm3Rh] _chemical_formula_sum '[Sm12 Rh4]' _cell_volume [456.0878] _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 0.1782 0.0643 0.1678 1.0 Sm Sm1 4 0.0318 0.2500 0.6369 1.0 Rh Rh2 4 0.1188 0.7500 0.9343 1.0 ]
8.068
0.0
0.3165
0.0
Mattergen
NaLiAs2
data_[Na1Li1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6555] _cell_length_b [3.6555] _cell_length_c [6.1488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaLiAs2] _chemical_formula_sum '[Na1 Li1 As2]' _cell_volume [82.1650] _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 1 0.5000 0.5000 0.5000 1.0 Li Li1 1 0.5000 0.5000 0.0000 1.0 As As2 2 0.0000 0.0000 0.1889 1.0 ]
3.633
0.058
0.1425
0.58
Mattergen
Li3YbP2
data_[Li3Yb1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Yb 1.1000 1.7500 1.0840 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1884] _cell_length_b [4.1884] _cell_length_c [6.5701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li3YbP2] _chemical_formula_sum '[Li3 Yb1 P2]' _cell_volume [99.8156] _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 0.3333 0.6667 0.3432 1.0 Li Li1 1 0.0000 0.0000 0.5000 1.0 Yb Yb2 1 0.0000 0.0000 0.0000 1.0 P P3 2 0.3333 0.6667 0.7387 1.0 ]
4.256
0.088
0.1669
0.88
Mattergen
Pr3Sn
data_[Pr6Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7167] _cell_length_b [11.4275] _cell_length_c [6.0618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Pr3Sn] _chemical_formula_sum '[Pr6 Sn2]' _cell_volume [257.4614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2722 0.6625 1.0 Pr Pr1 2 0.0000 0.5000 0.0248 1.0 Sn Sn2 2 0.0000 0.0000 0.9836 1.0 ]
6.984
0.096
0.2739
0.96
Mattergen
ErTlIn
data_[Er2Tl2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0214] _cell_length_b [5.0214] _cell_length_c [7.2487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ErTlIn] _chemical_formula_sum '[Er2 Tl2 In2]' _cell_volume [158.2850] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2541 1.0 Tl Tl1 2 0.3333 0.6667 0.9307 1.0 In In2 2 0.3333 0.6667 0.4540 1.0 ]
10.207
0.08
0.4004
0.8
Mattergen
Li2CdAg7Sb2
data_[Li4Cd2Ag14Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9101] _cell_length_b [5.9894] _cell_length_c [13.1961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2CdAg7Sb2] _chemical_formula_sum '[Li4 Cd2 Ag14 Sb4]' _cell_volume [467.1198] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.3142 1.0 Cd Cd1 2 0.0000 0.0000 0.0000 1.0 Ag Ag2 8 0.2500 0.2500 0.1607 1.0 Ag Ag3 4 0.2424 0.5000 0.5000 1.0 Ag Ag4 2 0.0000 0.5000 0.0000 1.0 Sb Sb5 4 0.0000 0.0000 0.3138 1.0 ]
7.998
0.066
0.3137
0.66
Mattergen
Cs2TlMoBr6
data_[Cs8Tl4Mo4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.6203] _cell_length_b [11.6203] _cell_length_c [11.6203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2TlMoBr6] _chemical_formula_sum '[Cs8 Tl4 Mo4 Br24]' _cell_volume [1569.1107] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1.0 Tl Tl1 4 0.0000 0.0000 0.5000 1.0 Mo Mo2 4 0.0000 0.0000 0.0000 1.0 Br Br3 24 0.0000 0.0000 0.2257 1.0 ]
4.426
0.032
0.1736
0.32
Mattergen
Dy2GaPPt6
data_[Dy4Ga2P2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 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 [5.5583] _cell_length_b [8.5576] _cell_length_c [8.1490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Dy2GaPPt6] _chemical_formula_sum '[Dy4 Ga2 P2 Pt12]' _cell_volume [387.6100] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.2351 0.2685 1.0 Ga Ga1 2 0.0000 0.5000 0.7174 1.0 P P2 2 0.0000 0.0000 0.7590 1.0 Pt Pt3 4 0.0000 0.2456 0.8809 1.0 Pt Pt4 4 0.2471 0.5000 0.4646 1.0 Pt Pt5 4 0.2494 0.0000 0.0170 1.0 ]
13.676
0.094
0.5364
0.94
Mattergen
VPd
data_[V2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.4270] _cell_length_b [2.6910] _cell_length_c [4.8175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [VPd] _chemical_formula_sum '[V2 Pd2]' _cell_volume [57.3913] _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 [ V V0 2 0.2500 0.5000 0.1704 1.0 Pd Pd1 2 0.2500 0.0000 0.6745 1.0 ]
9.106
0.07
0.3572
0.7
Mattergen
NaLiZrSe3
data_[Na2Li2Zr2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4720] _cell_length_b [3.9406] _cell_length_c [10.3307] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NaLiZrSe3] _chemical_formula_sum '[Na2 Li2 Zr2 Se6]' _cell_volume [296.8695] _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 0.3775 0.2500 0.3334 1.0 Li Li1 2 0.3417 0.7500 0.9362 1.0 Zr Zr2 2 0.1334 0.2500 0.6769 1.0 Se Se3 2 0.0096 0.7500 0.8094 1.0 Se Se4 2 0.2160 0.7500 0.5060 1.0 Se Se5 2 0.4653 0.2500 0.8216 1.0 ]
4.005
0.01
0.1571
0.1
Mattergen
FeReMo
data_[Fe2Re2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.6659] _cell_length_b [2.6659] _cell_length_c [11.7008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [FeReMo] _chemical_formula_sum '[Fe2 Re2 Mo2]' _cell_volume [83.1604] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0071 1.0 Re Re1 2 0.0000 0.0000 0.6498 1.0 Mo Mo2 2 0.0000 0.0000 0.3431 1.0 ]
13.498
0.096
0.5295
0.96
Mattergen
NaHo4Hg5
data_[Na1Ho4Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7066] _cell_length_b [3.7066] _cell_length_c [18.7613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaHo4Hg5] _chemical_formula_sum '[Na1 Ho4 Hg5]' _cell_volume [257.7633] _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 1 0.0000 0.0000 0.0000 1.0 Ho Ho1 2 0.0000 0.0000 0.2012 1.0 Ho Ho2 2 0.0000 0.0000 0.4005 1.0 Hg Hg3 2 0.5000 0.5000 0.1085 1.0 Hg Hg4 2 0.5000 0.5000 0.3024 1.0 Hg Hg5 1 0.5000 0.5000 0.5000 1.0 ]
10.859
0.013
0.4259
0.13
Mattergen
Ca3Sm2DySe6
data_[Ca6Sm4Dy2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1452] _cell_length_b [12.3767] _cell_length_c [7.3406] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Sm2DySe6] _chemical_formula_sum '[Ca6 Sm4 Dy2 Se12]' _cell_volume [613.9227] _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 0.1679 0.5000 1.0 Ca Ca1 2 0.0000 0.5000 0.5000 1.0 Sm Sm2 4 0.0000 0.3344 0.0000 1.0 Dy Dy3 2 0.0000 0.0000 0.0000 1.0 Se Se4 8 0.2475 0.8358 0.2502 1.0 Se Se5 4 0.2441 0.0000 0.7492 1.0 ]
5.719
0.033
0.2243
0.33
Mattergen
Sr5Rh2
data_[Sr20Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.1742] _cell_length_b [7.0196] _cell_length_c [8.0614] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7788] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sr5Rh2] _chemical_formula_sum '[Sr20 Rh8]' _cell_volume [965.0546] _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 8 0.0896 0.1055 0.4158 1.0 Sr Sr1 8 0.2152 0.4205 0.8230 1.0 Sr Sr2 4 0.0000 0.4333 0.7500 1.0 Rh Rh3 8 0.1115 0.2833 0.0820 1.0 ]
4.432
0.0
0.1738
0.0
Mattergen
Ca2CdGa4Ag3
data_[Ca2Cd1Ga4Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3150] _cell_length_b [4.3150] _cell_length_c [11.6638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2CdGa4Ag3] _chemical_formula_sum '[Ca2 Cd1 Ga4 Ag3]' _cell_volume [217.1732] _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 0.7545 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 Ga Ga2 2 0.0000 0.5000 0.3555 1.0 Ga Ga3 1 0.0000 0.0000 0.0000 1.0 Ga Ga4 1 0.5000 0.5000 0.0000 1.0 Ag Ag5 2 0.0000 0.5000 0.1366 1.0 Ag Ag6 1 0.0000 0.0000 0.5000 1.0 ]
6.079
0.051
0.2384
0.51
Mattergen
ZrScCu
data_[Zr8Sc8Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.0505] _cell_length_b [8.8618] _cell_length_c [10.4271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [ZrScCu] _chemical_formula_sum '[Zr8 Sc8 Cu8]' _cell_volume [466.6791] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.1670 0.5000 1.0 Sc Sc1 8 0.0000 0.0000 0.1429 1.0 Cu Cu2 8 0.2500 0.2500 0.2500 1.0 ]
5.685
0.037
0.223
0.37
Mattergen
Ce4CoOs2
data_[Ce8Co2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0865] _cell_length_b [4.1970] _cell_length_c [8.6041] _cell_angle_alpha [90.0000] _cell_angle_beta [129.7819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce4CoOs2] _chemical_formula_sum '[Ce8 Co2 Os4]' _cell_volume [307.6593] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0823 0.0000 0.3807 1.0 Ce Ce1 4 0.1903 0.5000 0.0788 1.0 Co Co2 2 0.0000 0.0000 0.0000 1.0 Os Os3 4 0.1650 0.5000 0.6485 1.0 ]
10.793
0.015
0.4234
0.15
Mattergen
SrCeTlCd
data_[Sr4Ce4Tl4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9825] _cell_length_b [7.9825] _cell_length_c [7.9825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCeTlCd] _chemical_formula_sum '[Sr4 Ce4 Tl4 Cd4]' _cell_volume [508.6439] _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 Ce Ce1 4 0.0000 0.0000 0.5000 1.0 Tl Tl2 4 0.2500 0.2500 0.2500 1.0 Cd Cd3 4 0.2500 0.2500 0.7500 1.0 ]
7.111
0.076
0.2789
0.76
Mattergen
Hf2Tl2PdSe6
data_[Hf4Tl4Pd2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6490] _cell_length_b [11.4428] _cell_length_c [8.2410] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0706] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2Tl2PdSe6] _chemical_formula_sum '[Hf4 Tl4 Pd2 Se12]' _cell_volume [605.4372] _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 [ Hf Hf0 4 0.0000 0.3244 0.5000 1.0 Tl Tl1 4 0.0000 0.1634 0.0000 1.0 Pd Pd2 2 0.0000 0.0000 0.5000 1.0 Se Se3 8 0.2455 0.1674 0.7013 1.0 Se Se4 4 0.2354 0.5000 0.6771 1.0 ]
7.383
0.078
0.2896
0.78
Mattergen
PrTm2Sn
data_[Pr1Tm2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8733] _cell_length_b [4.8733] _cell_length_c [4.7784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrTm2Sn] _chemical_formula_sum '[Pr1 Tm2 Sn1]' _cell_volume [113.4838] _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 0.5000 0.5000 0.5000 1.0 Tm Tm1 2 0.0000 0.5000 0.0000 1.0 Sn Sn2 1 0.0000 0.0000 0.5000 1.0 ]
8.743
0.072
0.3429
0.72
Mattergen
Ti2Al3Au
data_[Ti4Al6Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2486] _cell_length_b [5.2486] _cell_length_c [8.2122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti2Al3Au] _chemical_formula_sum '[Ti4 Al6 Au2]' _cell_volume [195.9170] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.3333 0.6667 0.5750 1.0 Al Al1 6 0.1729 0.3457 0.2500 1.0 Au Au2 2 0.0000 0.0000 0.0000 1.0 ]
6.334
0.022
0.2485
0.22
Mattergen
KFeO2
data_[K4Fe4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7475] _cell_length_b [5.7475] _cell_length_c [8.1016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KFeO2] _chemical_formula_sum '[K4 Fe4 O8]' _cell_volume [267.6282] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1.0 Fe Fe1 4 0.0000 0.0000 0.0000 1.0 O O2 8 0.1325 0.7500 0.1250 1.0 ]
3.151
0.002
0.1236
0.02
Mattergen
K3LuF6
data_[K6Lu2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Lu 1.2700 1.7500 1.0010 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9276] _cell_length_b [11.2640] _cell_length_c [5.9771] _cell_angle_alpha [90.0000] _cell_angle_beta [130.8225] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3LuF6] _chemical_formula_sum '[K6 Lu2 F12]' _cell_volume [403.8975] _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 0.2118 0.5000 1.0 K K1 2 0.0000 0.5000 0.0000 1.0 Lu Lu2 2 0.0000 0.0000 0.0000 1.0 F F3 8 0.2221 0.1301 0.0618 1.0 F F4 4 0.1691 0.0000 0.4566 1.0 ]
3.34
0.061
0.131
0.61
Mattergen
Ca3Fe2(CuAs2)2
data_[Ca3Fe2Cu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0656] _cell_length_b [4.0656] _cell_length_c [14.9971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3Fe2(CuAs2)2] _chemical_formula_sum '[Ca3 Fe2 Cu2 As4]' _cell_volume [214.6749] _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 0.0000 0.2739 1.0 Ca Ca1 1 0.0000 0.0000 0.0000 1.0 Fe Fe2 2 0.3333 0.6667 0.4508 1.0 Cu Cu3 2 0.3333 0.6667 0.8603 1.0 As As4 2 0.3333 0.6667 0.1352 1.0 As As5 2 0.3333 0.6667 0.6060 1.0 ]
5.095
0.066
0.1999
0.66
Mattergen
NaGaSn
data_[Na4Ga4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.9003] _cell_length_b [7.7546] _cell_length_c [8.0312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaGaSn] _chemical_formula_sum '[Na4 Ga4 Sn4]' _cell_volume [305.1821] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.4657 1.0 Na Na1 2 0.0000 0.5000 0.3414 1.0 Ga Ga2 4 0.0000 0.3312 0.7378 1.0 Sn Sn3 4 0.0000 0.1950 0.0586 1.0 ]
4.602
0.009
0.1805
0.09
Mattergen
Li3Nd(ErTe3)2
data_[Li6Nd2Er4Te12] 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 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5618] _cell_length_b [13.0979] _cell_length_c [7.5013] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6690] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Nd(ErTe3)2] _chemical_formula_sum '[Li6 Nd2 Er4 Te12]' _cell_volume [699.6052] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1649 0.5000 1.0 Li Li1 2 0.0000 0.5000 0.5000 1.0 Nd Nd2 2 0.0000 0.0000 0.0000 1.0 Er Er3 4 0.0000 0.3331 0.0000 1.0 Te Te4 8 0.2431 0.3286 0.7440 1.0 Te Te5 4 0.2428 0.5000 0.2569 1.0 ]
6.006
0.01
0.2356
0.1
Mattergen
K3Mn2GeCl9
data_[K3Mn2Ge1Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.2411] _cell_length_b [7.2411] _cell_length_c [8.8823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Mn2GeCl9] _chemical_formula_sum '[K3 Mn2 Ge1 Cl9]' _cell_volume [403.3398] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.3288 1.0 K K1 1 0.0000 0.0000 0.0000 1.0 Mn Mn2 2 0.3333 0.6667 0.8381 1.0 Ge Ge3 1 0.0000 0.0000 0.5000 1.0 Cl Cl4 6 0.1709 0.3418 0.6736 1.0 Cl Cl5 3 0.0000 0.5000 0.0000 1.0 ]
2.548
0.035
0.0999
0.35
Mattergen
BaScPt2
data_[Ba1Sc1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4820] _cell_length_b [3.4820] _cell_length_c [7.5395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaScPt2] _chemical_formula_sum '[Ba1 Sc1 Pt2]' _cell_volume [91.4111] _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 0.5000 0.5000 0.0000 1.0 Sc Sc1 1 0.5000 0.5000 0.5000 1.0 Pt Pt2 2 0.0000 0.0000 0.3093 1.0 ]
10.399
0.094
0.4079
0.94
Mattergen
CuRh2W
data_[Cu2Rh4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9199] _cell_length_b [3.9199] _cell_length_c [7.3291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CuRh2W] _chemical_formula_sum '[Cu2 Rh4 W2]' _cell_volume [112.6150] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1.0 Rh Rh1 4 0.0000 0.5000 0.2500 1.0 W W2 2 0.0000 0.0000 0.5000 1.0 ]
13.365
0.049
0.5242
0.49
Mattergen
Dy2Ga3Cu4
data_[Dy8Ga12Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.5245] _cell_length_b [15.1471] _cell_length_c [7.3636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Dy2Ga3Cu4] _chemical_formula_sum '[Dy8 Ga12 Cu16]' _cell_volume [616.1870] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.1047 0.5969 1.0 Ga Ga1 8 0.2500 0.2343 0.2500 1.0 Ga Ga2 4 0.0000 0.0000 0.0000 1.0 Cu Cu3 8 0.0000 0.1727 0.9896 1.0 Cu Cu4 8 0.2500 0.0672 0.2500 1.0 ]
8.498
0.072
0.3333
0.72
Mattergen
Pr5Cu4Ag
data_[Pr5Cu4Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6572] _cell_length_b [3.6572] _cell_length_c [18.1243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr5Cu4Ag] _chemical_formula_sum '[Pr5 Cu4 Ag1]' _cell_volume [242.4102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.5000 0.5000 0.1092 1.0 Pr Pr1 2 0.5000 0.5000 0.3042 1.0 Pr Pr2 1 0.5000 0.5000 0.5000 1.0 Cu Cu3 2 0.0000 0.0000 0.2060 1.0 Cu Cu4 2 0.0000 0.0000 0.4021 1.0 Ag Ag5 1 0.0000 0.0000 0.0000 1.0 ]
7.306
0.05
0.2866
0.5
Mattergen
Ca3HgPb2
data_[Ca3Hg1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7912] _cell_length_b [3.7912] _cell_length_c [12.3885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca3HgPb2] _chemical_formula_sum '[Ca3 Hg1 Pb2]' _cell_volume [178.0574] _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 0.0000 0.3510 1.0 Ca Ca1 1 0.0000 0.0000 0.0000 1.0 Hg Hg2 1 0.5000 0.5000 0.5000 1.0 Pb Pb3 2 0.5000 0.5000 0.1759 1.0 ]
6.857
0.03
0.269
0.3
Mattergen
Tb4IrRu2
data_[Tb16Ir4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.7542] _cell_length_b [12.6683] _cell_length_c [6.7499] _cell_angle_alpha [90.0000] _cell_angle_beta [123.2394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Tb4IrRu2] _chemical_formula_sum '[Tb16 Ir4 Ru8]' _cell_volume [626.0951] _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 0.0791 0.0342 0.8492 1.0 Tb Tb1 4 0.1977 0.4246 0.3500 1.0 Tb Tb2 4 0.2840 0.8127 0.1247 1.0 Tb Tb3 4 0.4671 0.1907 0.2421 1.0 Ru Ru4 4 0.0812 0.1813 0.1513 1.0 Ir Ir5 4 0.3580 0.3734 0.8786 1.0 Ru Ru6 4 0.4068 0.0023 0.9039 1.0 ]
10.928
0.08
0.4286
0.8
Mattergen
HoZnPt2
data_[Ho1Zn1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4908] _cell_length_b [3.4908] _cell_length_c [5.9083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoZnPt2] _chemical_formula_sum '[Ho1 Zn1 Pt2]' _cell_volume [71.9978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.5000 1.0 Zn Zn1 1 0.5000 0.5000 0.0000 1.0 Pt Pt2 2 0.0000 0.0000 0.2298 1.0 ]
14.311
0.056
0.5613
0.56
Mattergen
Sc6CS3N2
data_[Sc12C2S6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9002] _cell_length_b [10.2121] _cell_length_c [6.1716] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc6CS3N2] _chemical_formula_sum '[Sc12 C2 S6 N4]' _cell_volume [352.4715] _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 8 0.2354 0.1666 0.2065 1.0 Sc Sc1 4 0.2354 0.5000 0.2063 1.0 C C2 2 0.0000 0.0000 0.0000 1.0 S S3 4 0.0000 0.1664 0.5000 1.0 S S4 2 0.0000 0.5000 0.5000 1.0 N N5 4 0.0000 0.3334 0.0000 1.0 ]
3.825
0.005
0.15
0.05
Mattergen
KErMnSe3
data_[K2Er2Mn2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.0283] _cell_length_b [4.1927] _cell_length_c [9.8626] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7679] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KErMnSe3] _chemical_formula_sum '[K2 Er2 Mn2 Se6]' _cell_volume [355.5212] _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 0.2078 0.2500 0.2331 1.0 Er Er1 2 0.3328 0.7500 0.8610 1.0 Mn Mn2 2 0.0863 0.2500 0.6095 1.0 Se Se3 2 0.1133 0.2500 0.8648 1.0 Se Se4 2 0.2099 0.7500 0.5390 1.0 Se Se5 2 0.4618 0.7500 0.1585 1.0 ]
4.654
0.024
0.1826
0.24
Mattergen
Be2Re2SiRu5
data_[Be4Re4Si2Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2841] _cell_length_b [9.2841] _cell_length_c [2.9099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2Re2SiRu5] _chemical_formula_sum '[Be4 Re4 Si2 Ru10]' _cell_volume [250.8183] _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 [ Be Be0 4 0.1265 0.3735 0.0000 1.0 Re Re1 4 0.1794 0.6794 0.0000 1.0 Si Si2 2 0.0000 0.0000 0.0000 1.0 Ru Ru3 8 0.0576 0.2034 0.5000 1.0 Ru Ru4 2 0.0000 0.5000 0.5000 1.0 ]
12.233
0.086
0.4798
0.86
Mattergen
TlSnBiSe3
data_[Tl2Sn2Bi2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.2284] _cell_length_b [4.2158] _cell_length_c [9.8457] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8206] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TlSnBiSe3] _chemical_formula_sum '[Tl2 Sn2 Bi2 Se6]' _cell_volume [378.5125] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.1480 0.2500 0.1742 1.0 Sn Sn1 2 0.1415 0.2500 0.5405 1.0 Bi Bi2 2 0.3719 0.7500 0.8423 1.0 Se Se3 2 0.1334 0.2500 0.8207 1.0 Se Se4 2 0.3355 0.7500 0.5403 1.0 Se Se5 2 0.4069 0.7500 0.1464 1.0 ]
6.747
0.053
0.2647
0.53
Mattergen
Sm5Hg
data_[Sm5Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6985] _cell_length_b [3.6985] _cell_length_c [14.0268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm5Hg] _chemical_formula_sum '[Sm5 Hg1]' _cell_volume [191.8684] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.3595 1.0 Sm Sm1 2 0.5000 0.5000 0.1765 1.0 Sm Sm2 1 0.0000 0.0000 0.0000 1.0 Hg Hg3 1 0.5000 0.5000 0.5000 1.0 ]
8.243
0.058
0.3233
0.58
Mattergen
K2InCuCl6
data_[K8In4Cu4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1743] _cell_length_b [10.1743] _cell_length_c [10.1743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2InCuCl6] _chemical_formula_sum '[K8 In4 Cu4 Cl24]' _cell_volume [1053.2011] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1.0 In In1 4 0.0000 0.0000 0.0000 1.0 Cu Cu2 4 0.0000 0.0000 0.5000 1.0 Cl Cl3 24 0.0000 0.0000 0.2530 1.0 ]
2.96
0.054
0.1161
0.54
Mattergen
TbEr2Sn
data_[Tb1Er2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8021] _cell_length_b [4.8021] _cell_length_c [4.7983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbEr2Sn] _chemical_formula_sum '[Tb1 Er2 Sn1]' _cell_volume [110.6480] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1.0 Er Er1 2 0.0000 0.5000 0.0000 1.0 Sn Sn2 1 0.0000 0.0000 0.5000 1.0 ]
9.187
0.071
0.3604
0.71
Mattergen
Ba3In4
data_[Ba6In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6213] _cell_length_b [5.1713] _cell_length_c [22.7672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3In4] _chemical_formula_sum '[Ba6 In8]' _cell_volume [544.0934] _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 0.1874 1.0 Ba Ba1 2 0.0000 0.5000 0.0000 1.0 In In2 4 0.0000 0.0000 0.3630 1.0 In In3 4 0.0000 0.5000 0.4351 1.0 ]
5.318
0.047
0.2086
0.47
Mattergen
Nb2AuS6
data_[Nb4Au2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3505] _cell_length_b [3.3387] _cell_length_c [10.6852] _cell_angle_alpha [90.0000] _cell_angle_beta [120.8439] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nb2AuS6] _chemical_formula_sum '[Nb4 Au2 S12]' _cell_volume [408.9079] _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 [ Nb Nb0 4 0.1827 0.5000 0.2960 1.0 Au Au1 2 0.0000 0.0000 0.0000 1.0 S S2 4 0.0227 0.0000 0.2389 1.0 S S3 4 0.1686 0.5000 0.5342 1.0 S S4 4 0.2113 0.0000 0.1416 1.0 ]
4.671
0.032
0.1832
0.32