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mpdb-2prop_clean

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1 value
Reduced Formula
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25
CIF
stringlengths
762
8.74k
Bandgap (eV)
stringlengths
3
6
Energy Above Hull (eV)
stringlengths
3
5
norm_Bandgap (eV)
stringlengths
3
6
norm_Energy Above Hull (eV)
stringlengths
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6
MP
CdCl6
data_[Cd2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.4164] _cell_length_b [16.5186] _cell_length_c [45.6520] _cell_angle_alpha [90.0000] _ce...
0.669
0.44
0.2472
0.2717
MP
U2CuP2(H4O5)4
data_[U4Cu2P4H32O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [7...
1.135
0.0
0.3384
0.0
MP
KThP3O10
data_[K4Th4P12O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [8.3313] _cell_length_b [1...
5.012
0.0
0.6737
0.0
MP
AlReGe
data_[Al2Re2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2689] _cell_length_b [3.2689] _cell_length_c [8.1953] _ce...
0.119
0.0
0.0735
0.0
MP
CaMg30CO32
data_[Ca1Mg30C1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5497] _cell_length_b [8.5...
3.131
0.136
0.5584
0.1172
MP
Ba4LiMo2N7
data_[Ba16Li4Mo8N28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.4651] _cell_length_b [6....
1.843
0.0
0.4372
0.0
MP
Hf2OsRu
data_[Hf4Os2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.1693] _cell_length_b [11.0612] _cell_length_c [15.6386] _...
0.197
4.274
0.107
0.9146
MP
TiZnO3
data_[Ti6Zn6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.1292] _cell_length_b [5.1292] _cell_length_c [14.0839] _cel...
3.107
0.029
0.5566
0.0354
MP
Li2BiAsCO7
data_[Li4Bi2As2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...
3.417
0.061
0.5794
0.0635
MP
GaBiO3
data_[Ga4Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [5.4940] _cell_length_b [5.1946] _cell_length_c [10.1170] _ce...
1.879
0.002
0.4415
0.0042
MP
SrLiTi4CrO11
data_[Sr4Li4Ti16Cr4O44] 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 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_lengt...
1.829
0.023
0.4356
0.0295
MP
MgAl2O4
data_[Mg4Al8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8064] _cell_length_b [9.2722] _cell_length_c [9.4621] _cel...
4.938
0.108
0.67
0.0985
MP
Ba2NbFeO6
data_[Ba6Nb3Fe3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8790] _cell_length_b [5.8...
1.691
0.018
0.4188
0.0243
MP
BaBePO4F
data_[Ba4Be4P4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6....
6.052
0.0
0.7213
0.0
MP
Fe3B7ClO13
data_[Fe18B42Cl6O78] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [8.7202] _cell_length_b [8.720...
3.87
0.0
0.6097
0.0
MP
Na2B5H5O12
data_[Na4B10H10O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6294] _cell_length_b [8.6291]...
0.068
0.113
0.0479
0.1019
MP
LiVS3
data_[Li2V2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8076] _cell_length_b [6.4866] _cell_length_c [6.6703] _cell_an...
0.04
0.103
0.0316
0.095
MP
Li7La3Zr2O12
data_[Li56La24Zr16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [13.2361] _cell_length...
4.169
0.007
0.6279
0.0115
MP
Bi8SbAuBr9
data_[Bi32Sb4Au4Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.9372] _cell_length_b...
1.225
0.038
0.3531
0.0438
MP
La3AlZnS7
data_[La6Al2Zn2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.2828] _cell_length_b [10....
1.955
0.033
0.4501
0.0392
MP
RbCrNiF6
data_[Rb4Cr4Ni4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.3206] _cell_length_b [7.35...
3.228
0.0
0.5657
0.0
MP
V2(OF)3
data_[V8O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.8177] _cell_length_b [5.3376] _cell_length_c [9.0800] _cell_ang...
1.471
0.033
0.3896
0.0392
MP
FeH14C3Br3NO2
data_[Fe4H56C12Br12N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...
3.801
0.043
0.6053
0.0483
MP
Li2Mn3NbO8
data_[Li4Mn6Nb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2230] _cell_length_b [6.209...
0.942
0.048
0.3041
0.0526
MP
SiRu
data_[Si4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.7440] _cell_length_b [4.7440] _cell_length_c [4.7440] _cell_angle_alpha [90.0000] _cell_...
0.23
0.0
0.1198
0.0
MP
NaHoF4
data_[Na1Ho1F4] 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 [P4/mmm] _cell_length_a [3.8091] _cell_length_b [3.8091] _cell_length_c [5.5669] _ce...
6.721
0.001
0.7479
0.0024
MP
Os2O3F7
data_[Os8O12F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7341] _cell_length_b [10.3918] _cell_length_c [12.6613] _...
0.598
0.0
0.2303
0.0
MP
AlSiCN
data_[Al1Si1C1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1095] _cell_length_b [3.1095]...
3.414
0.037
0.5792
0.0429
MP
CsLu2Cu3Se5
data_[Cs4Lu8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0874] _cell_length_b [1...
1.256
0.0
0.3579
0.0
MP
Mg3Si4(SbO7)2
data_[Mg12Si16Sb8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.1403] _cell_length_b [8...
1.946
0.186
0.4491
0.1479
MP
Li3CrB4O9
data_[Li6Cr2B8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8927] _cell_length_b [8.54...
2.148
0.098
0.471
0.0914
MP
KNa9In2O8
data_[K4Na36In8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [18.2238] _cell_length_b [7.36...
2.001
0.013
0.4553
0.0188
MP
NdCuO2
data_[Nd3Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7580] _cell_length_b [3.7580] _cell_length_c [17.1751] _cel...
2.411
0.0
0.4972
0.0
MP
BaB2H10O9
data_[Ba4B8H40O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7362] _cell_length_b [8.795...
0.606
0.359
0.2322
0.2366
MP
Ge(PbS2)2
data_[Ge16Pb32S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [14.3364] _cell_length_b [14.3364] _cell_length_c [14.6691...
2.006
0.012
0.4558
0.0176
MP
Li2MnO2F
data_[Li16Mn8O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.1811] _cell_length_b [8.8919]...
0.857
0.08
0.2876
0.0783
MP
Bi14Te13S8
data_[Bi42Te39S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.3159] _cell_length_b [11.3159] _cell_length_c [31.5886] ...
0.683
0.016
0.2504
0.0221
MP
Li3Ti(PO4)2
data_[Li6Ti2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3094] _cell_length_b [5.4975...
0.152
0.072
0.0883
0.0722
MP
La(PO3)3
data_[La4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [8.7441] _cell_length_b [11.4152] _cell_length_c [7.4995] _c...
4.629
0.0
0.6539
0.0
MP
MgAl2O4
data_[Mg12Al24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.7707] _cell_length_b [5.7707] _cell_length_c [28.3341] _...
4.122
0.013
0.6251
0.0188
MP
EuLuCuS3
data_[Eu4Lu4Cu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8629] _cell_length_b [12.7...
0.19
0.0
0.1042
0.0
MP
TmSb(PbO3)2
data_[Tm4Sb4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2033] _cell_length_b [5.8...
2.585
0.007
0.5133
0.0115
MP
YCrO3
data_[Y4Cr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6147] _cell_length_b [7.6674] _cell_length_c [5.3173] _cell_...
2.483
0.0
0.504
0.0
MP
Na4Mn2C4SO16
data_[Na32Mn16C32S8O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F222] _cell_length...
0.008
0.04
0.0088
0.0456
MP
Ta2Mn4O9
data_[Ta4Mn8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [5.3811] _cell_length_b [5.3811] _cell_length_c [14.5310] _c...
2.46
0.0
0.5018
0.0
MP
Li4Ti3Mn3(WO8)2
data_[Li4Ti3Mn3W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...
0.532
0.06
0.2135
0.0626
MP
Rb2Cr2O7
data_[Rb8Cr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8885] _cell_length_b [7.8228] _cell_length_c [15.6167] _...
2.794
0.001
0.5314
0.0024
MP
Li5CrCl8
data_[Li10Cr2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.3291] _cell_length_b [10.2728] _cell_length_c [7.2959] ...
1.748
0.0
0.4258
0.0
MP
Ba4NaAl2B8(BrO6)3
data_[Ba8Na2Al4B16Br6O36] 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 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...
3.887
0.0
0.6107
0.0
MP
Li2Ti3CoO8
data_[Li4Ti6Co2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.9435] _cell_length_b [5....
1.724
0.056
0.4229
0.0594
MP
Te4As2I2O
data_[Te4As2I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.8990] _cell_length_b [7.0817] _...
0.768
0.216
0.2692
0.165
MP
GaBiO3
data_[Ga1Bi1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8945] _cell_length_b [3.8945] _cell_length_c [3.8945] _cel...
1.224
0.228
0.3529
0.1716
MP
LuCrO4
data_[Lu4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.0717] _cell_length_b [7.0717] _cell_length_c [6.2103] ...
0.285
0.0
0.1396
0.0
MP
Ba6Na2Si4O15
data_[Ba12Na4Si8O30] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.6551] _cell_length_b [7...
4.429
0.0
0.6429
0.0
MP
CaMgS2
data_[Ca3Mg3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8759] _cell_length_b [3.8759] _cell_length_c [18.9207] _cel...
2.919
0.027
0.5417
0.0335
MP
SrMoO2
data_[Sr8Mo8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.6375] _cell_length_b [6.6375] _cell_length_c [11.9843]...
0.418
0.396
0.182
0.253
MP
Mn5V2Pb3O16
data_[Mn5V2Pb3O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8487] _cell_length_b [5.848...
0.608
0.003
0.2327
0.0058
MP
KNa2BN2
data_[K2Na4B2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2668] _cell_length_b [4.2668]...
1.582
0.0
0.4047
0.0
MP
Gd2Si2O7
data_[Gd8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.0039] _cell_length_b [8.3411] _cell_length_c [5.1274] _ce...
3.21
0.0
0.5644
0.0
MP
LiCr3P3(HO6)2
data_[Li4Cr12P12H8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...
1.955
0.046
0.4501
0.0509
MP
HfTaMo2
data_[Hf2Ta2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.4467] _cell_length_b [11.2484] _cell_length_c [15.9091] _...
0.066
4.544
0.0468
0.9365
MP
AsH4NF6
data_[As1H4N1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1883] _cell_length_b [5.2367] _c...
2.771
0.337
0.5295
0.2265
MP
KHgSbS3
data_[K8Hg8Sb8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0433] _cell_length_b [9.1618...
1.84
0.011
0.4369
0.0164
MP
MoSO6
data_[Mo24S24O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [25.4450] _cell_length_b [8.7999] _cell_length_c [12.3756]...
3.116
0.007
0.5573
0.0115
MP
Li2Fe5(Si2O7)2
data_[Li2Fe5Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5442] _cell_length_b [7.567...
2.857
0.032
0.5367
0.0383
MP
LiFe2(PO4)2
data_[Li3Fe6P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.4866] _cell_length_b [7.5288] ...
0.993
0.098
0.3136
0.0914
MP
AuSeCl7
data_[Au4Se4Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0768] _cell_length_b [10.5058] _cell_length_c [13.0493...
1.727
0.0
0.4232
0.0
MP
BaAlGeH
data_[Ba1Al1Ge1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3823] _cell_length_b [4.382...
0.749
0.0
0.2651
0.0
MP
PtN4Cl5O
data_[Pt4N16Cl20O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.1717] _cell_length_b [6....
0.014
0.901
0.0138
0.4274
MP
Li4VCr(WO6)2
data_[Li4V1Cr1W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5....
1.411
0.052
0.3811
0.056
MP
SrAs2(XeF6)3
data_[Sr4As8Xe12F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6127] _cell_length_b [12.6...
2.977
0.0
0.5464
0.0
MP
NiH12(ClO6)2
data_[Ni4H48Cl8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [10.4566] _cell_length_b [10.4...
5.314
0.0
0.6884
0.0
MP
NaSn
data_[Na32Sn32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [10.4846] _cell_length_b [10.4846] _cell_length_c [17.5992] _cell_angle_alpha [90.0000...
0.343
0.0
0.1589
0.0
MP
Li4CrNi3(PO4)4
data_[Li4Cr1Ni3P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [...
1.583
0.021
0.4048
0.0275
MP
La4ZnCu2MoO12
data_[La8Zn2Cu4Mo2O24] 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 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...
0.36
0.017
0.1643
0.0232
MP
InPO4
data_[In4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3822] _cell_length_b [8.1607] _cell_length_c [6.9284] _cell_...
2.348
0.0
0.4912
0.0
MP
CaYAlO4
data_[Ca2Y2Al2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6824] _cell_length_b [3.6824]...
3.29
0.043
0.5703
0.0483
MP
InGa3N4
data_[In1Ga3N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3056] _cell_length_b [3.3056] _cell_length_c [10.8252] _cel...
0.578
0.06
0.2253
0.0626
MP
LiMnPO4
data_[Li12Mn12P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_422] _cell_length_a [10.8438] _cell_length_b [...
2.973
0.08
0.5461
0.0783
MP
LaAsS
data_[La4As4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.7608] _cell_length_b [3.9803] _cell_length_c [4.0482] _cel...
0.054
0.0
0.04
0.0
MP
Sr3(InN2)2
data_[Sr12In8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.5825] _cell_length_b [9.2217] _cell_length_c [6.1765] _c...
0.745
0.144
0.2642
0.1224
MP
SrSi2O5
data_[Sr8Si16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.2940] _cell_length_b [9.3830] _cell_length_c [13.6694] _c...
4.055
0.161
0.6211
0.133
MP
CdAs2
data_[Cd4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4_122] _cell_length_a [8.1566] _cell_length_b [8.1566] _cell_length_c [4.7677] _cell_angle_alpha [90.0000] _cell...
0.133
0.0
0.0799
0.0
MP
KCaCl3
data_[K6Ca6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.3046] _cell_length_b [7.3046] _cell_length_c [20.7754] _cel...
5.616
0.018
0.7023
0.0243
MP
CuAs7PS7Cl
data_[Cu4As28P4S28Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...
1.836
0.002
0.4364
0.0042
MP
Zr2TiSnO8
data_[Zr2Ti1Sn1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [4.8952] _cell_length_b [5.7608]...
2.825
0.055
0.534
0.0585
MP
NaTaWO6
data_[Na4Ta4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.3804] _cell_length_b [7.4273...
3.293
0.004
0.5705
0.0073
MP
LiCoP2O7
data_[Li4Co4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2049] _cell_length_b [4.92...
2.163
0.053
0.4726
0.0569
MP
K3FeO2
data_[K12Fe4O8] 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 [P4_12_12] _cell_length_a [6.1923] _cell_length_b [6.1923] _cell_length_c [14.6468] _...
1.159
0.074
0.3424
0.0737
MP
H5N2F
data_[H40N16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.6438] _cell_length_b [8.3387] _cell_length_c [12.1920] ...
5.471
0.149
0.6958
0.1255
MP
BBr
data_[B18Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.9447] _cell_length_b [10.0177] _cell_length_c [10.0914] _cell_angle_alpha [87.2972] _cell_a...
1.232
0.009
0.3542
0.014
MP
PuAsO4
data_[Pu4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7235] _cell_length_b [7.2121] _cell_length_c [8.3100] _c...
0.06
0.095
0.0434
0.0893
MP
Te6As4C3(NF8)3
data_[Te24As16C12N12F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length...
2.17
0.195
0.4733
0.1532
MP
Ca4Al2H22CO20
data_[Ca4Al2H22C1O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5...
4.317
0.013
0.6366
0.0188
MP
CaH4SeO6
data_[Ca4H16Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.6889] _cell_length_b [15.55...
3.882
0.007
0.6104
0.0115
MP
Ba2Ta2O7
data_[Ba8Ta8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.7268] _cell_length_b [10.8244] _cell_length_c [8.0755] _ce...
2.923
0.037
0.5421
0.0429
MP
BaV2O6
data_[Ba6V12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [8.6335] _cell_length_b [12.9280] _cell_length_c [8.0747] _cel...
2.878
0.0
0.5384
0.0
MP
MoC8N4Cl7
data_[Mo2C16N8Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [8.5527] _cell_length_b [1...
0.085
1.135
0.0569
0.4881
MP
Pd(SeCl3)2
data_[Pd4Se8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.6480] _cell_length_b [8.8007] _cell_length_c [7.7090] _...
1.7
0.0
0.4199
0.0
MP
PH9AuC3S3Cl
data_[P8H72Au8C24S24Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_...
3.017
0.054
0.5496
0.0577