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mpdb-2prop_clean

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Reduced Formula
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25
CIF
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762
8.74k
Bandgap (eV)
stringlengths
3
6
Energy Above Hull (eV)
stringlengths
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norm_Bandgap (eV)
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norm_Energy Above Hull (eV)
stringlengths
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6
MP
CrGeSbO6
data_[Cr2Ge2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.6041] _cell_length_b [4....
1.791
0.022
0.4311
0.0285
MP
SnO2
data_[Sn2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.7880] _cell_length_b [4.8666] _cell_length_c [3.2409] _cell_angle_alpha [90.0000] _cell_ang...
0.806
0.002
0.2772
0.0042
MP
Ba12Br3Cl2F19
data_[Ba24Br6Cl4F38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3981] _cell_length_b [24....
5.564
0.019
0.7
0.0254
MP
Al2O3
data_[Al16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [4.8276] _cell_length_b [5.0904] _cell_length_c [14.0952] _cell_angle_alpha [90.0000] _cell_...
5.816
0.046
0.7112
0.0509
MP
LiFePCO7
data_[Li2Fe2P2C2O14] 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 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....
0.155
0.21
0.0896
0.1617
MP
KMn(PO3)3
data_[K2Mn2P6O18] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6c2] _cell_length_a [6.7604] _cell_length_b [6.7604]...
4.055
0.0
0.6211
0.0
MP
V4O5F7
data_[V8O10F14] 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 [P1] _cell_length_a [5.2692] _cell_length_b [5.3543] _cell_length_c [17.3297] _cell_an...
1.571
0.015
0.4032
0.021
MP
Mn3(PO4)2
data_[Mn6P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.3162] _cell_length_b [6.7774] _cell_length_c [10.1212] _ce...
2.95
0.0
0.5442
0.0
MP
MgSnPt2
data_[Mg2Sn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0458] _cell_length_b [10.0788] _cell_length_c [14.4128] ...
0.883
1.985
0.2928
0.6541
MP
NaErSe2
data_[Na3Er3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1133] _cell_length_b [4.1133] _cell_length_c [21.0150] _c...
1.926
0.0
0.4469
0.0
MP
Sr5Re3BrO15
data_[Sr20Re12Br4O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5547] _cell_length_b [18...
2.4
0.0
0.4962
0.0
MP
MgMo3Se4
data_[Mg4Mo12Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.3071] _cell_length_b [9.4932] _cell_length_c [9.6919] _c...
1.113
0.048
0.3347
0.0526
MP
Zr5(GeN3)3
data_[Zr40Ge24N72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.0838] _cell_length_b [10.3141] _cell_length_c [20.7751] ...
0.038
0.342
0.0304
0.2288
MP
Mo9O26
data_[Mo36O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.5204] _cell_length_b [12.0915] _cell_length_c [20.1440] _cell_angle_alpha [95.4145] _cell...
0.412
0.035
0.1802
0.0411
MP
KAlF4
data_[K8Al8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3890] _cell_length_b [7.3595] _cell_length_c [12.0888] _cell...
6.958
0.006
0.7568
0.0101
MP
Fe2C2O7
data_[Fe8C8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.1370] _cell_length_b [6.7258] _cell_length_c [9.6735] _cel...
1.745
0.096
0.4255
0.09
MP
Co(Bi3O5)4
data_[Co2Bi24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [10.2783] _cell_length_b [10.2783] _cell_length_c [10.2783] _...
1.188
0.02
0.3471
0.0264
MP
Li3MnPCO7
data_[Li6Mn2P2C2O14] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [...
4.283
0.26
0.6346
0.1886
MP
Na2NdN5O16
data_[Na16Nd8N40O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [21.4069] _cell_length_b [8....
0.478
0.086
0.199
0.0827
MP
Ag3N5O6
data_[Ag12N20O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [13.4266] _cell_length_b [6.1666] _cell_length_c [9.3277] _...
2.157
0.165
0.472
0.1354
MP
Na2GeTeO6
data_[Na6Ge3Te3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.1825] _cell_length_b [5.1825...
2.798
0.001
0.5318
0.0024
MP
Li2MnOF3
data_[Li4Mn2O2F6] 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 [Pc] _cell_length_a [3.0307] _cell_length_b [5.2269] _...
0.926
0.095
0.3011
0.0893
MP
P2Ru
data_[P4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.1423] _cell_length_b [5.9270] _cell_length_c [2.9037] _cell_angle_alpha [90.0000] _cell_ang...
0.479
0.0
0.1993
0.0
MP
NaYH8(CO3)4
data_[Na4Y4H32C16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 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 [Pc] _cell_length_a [8....
3.462
0.042
0.5825
0.0474
MP
C
data_[C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [4.4769] _cell_length_b [4.4769] _cell_length_c [4.4769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...
2.407
0.835
0.4968
0.4084
MP
In5CuTe8
data_[In10Cu2Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.9487] _cell_length_b [12.6128] _cell_length_c [9.0171] _c...
0.142
0.0
0.0839
0.0
MP
AgGe2N3
data_[Ag3Ge6N9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [3.0379] _cell_length_b [3.0379] _cell_length_c [26.4513] _c...
0.747
0.27
0.2647
0.1938
MP
K2Mo2O7
data_[K4Mo4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1108] _cell_length_b [7.4240] _cell_length_c [7.7444] _cell_a...
3.408
0.0
0.5787
0.0
MP
CsPO3
data_[Cs4P4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [6.9438] _cell_length_b [4.3918] _cell_length_c [14.0855] _ce...
5.422
0.0
0.6935
0.0
MP
Na3NiO2
data_[Na12Ni4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9186] _cell_length_b [8.5419] _cell_length_c [7.9898] _c...
1.72
0.095
0.4224
0.0893
MP
K2ZrSi2O7
data_[K8Zr4Si8O28] 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 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 [9.7080] _cell_length_b [5.64...
4.525
0.0
0.6482
0.0
MP
LiFeSiO4
data_[Li4Fe4Si4O16] 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 [P2_1/c] _cell_length_a [5.4202] _cell_length_b [6....
2.378
0.104
0.4941
0.0957
MP
Ni4P2O9
data_[Ni16P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pnma] _cell_length_a [8.4645] _cell_length_b [6.3473] _cell_length_c [13.2682] _cel...
2.759
0.039
0.5285
0.0447
MP
Dy7BP2O17
data_[Dy28B4P8O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 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 [6.6518] _cell_length_b [17.30...
4.799
0.027
0.6629
0.0335
MP
Li2CrPO4F
data_[Li16Cr8P8O32F8] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a ...
2.415
0.052
0.4976
0.056
MP
Sb2BrF17
data_[Sb8Br4F68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.1543] _cell_length_b [8.6578] _cell_length_c [16.1343] ...
0.152
0.0
0.0883
0.0
MP
Ba3Tm4O9
data_[Ba9Tm12O27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.0746] _cell_length_b [6.0746] _cell_length_c [25.2347] _cel...
3.277
0.0
0.5693
0.0
MP
LiAl(PO3)4
data_[Li4Al4P16O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.5850] _cell_length_b [8.36...
5.744
0.002
0.708
0.0042
MP
Li3ZnFe2(PO4)3
data_[Li12Zn4Fe8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 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...
3.696
0.017
0.5984
0.0232
MP
Mn2Si2Pb2O9
data_[Mn8Si8Pb8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.4145] _cell_length_b [10...
1.353
0.11
0.3727
0.0999
MP
BaCaI4
data_[Ba4Ca4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9262] _cell_length_b [11.0810] _cell_length_c [11.0829] _c...
3.267
0.052
0.5686
0.056
MP
Cs2KMn3F12
data_[Cs8K4Mn12F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.4278] _cell_length_b [7.74...
0.81
0.0
0.278
0.0
MP
In4(P2O7)3
data_[In16P24O84] 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 [P2_1/c] _cell_length_a [13.6570] _cell_length_b [9.9062] _cell_length_c [13.4697] ...
3.593
0.006
0.5915
0.0101
MP
NaCa2Mg2V3O12
data_[Na8Ca16Mg16V24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_l...
3.349
0.0
0.5745
0.0
MP
CaF2
data_[Ca4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5161] _cell_length_b [5.5161] _cell_length_c [5.5161] _cell_angle_alpha [90.0000] _cell_an...
7.116
0.0
0.7625
0.0
MP
TiV3O8
data_[Ti2V6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.2954] _cell_length_b [3.7598] _cell_length_c [6.5507] _cell_a...
0.422
0.062
0.1831
0.0643
MP
ZnCdC4(SN)4
data_[Zn2Cd2C8S8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 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 [I-4] _cell_length_a [11...
3.147
0.145
0.5596
0.123
MP
NaPH3C2N3O4
data_[Na4P4H12C8N12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...
4.64
0.036
0.6545
0.042
MP
MnV(P2O7)2
data_[Mn1V1P4O14] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8369] _cell_length_b [7.0352] _c...
1.077
0.01
0.3285
0.0152
MP
V2OF5
data_[V6O3F15] 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 [P1] _cell_length_a [4.6393] _cell_length_b [8.4775] _cell_length_c [8.5440] _cell_angl...
1.619
0.044
0.4095
0.0492
MP
Mn4(PO4)3
data_[Mn16P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cc] _cell_length_a [14.7078] _cell_length_b [8.5230] _cell_length_c [9.8727] _cell...
0.024
0.064
0.0212
0.0659
MP
Tl2(ReSe2)3
data_[Tl16Re24Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.5924] _cell_length_b [10.1097] _cell_length_c [12.494...
1.135
0.0
0.3384
0.0
MP
Li4Co(PO4)2
data_[Li4Co1P2O8] 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 [P-1] _cell_length_a [4.8350] _cell_length_b [5.3268] ...
2.861
0.061
0.537
0.0635
MP
TmGaO3
data_[Tm2Ga2O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4945] _cell_length_b [3.4945] _cell_length_c [11.7039] ...
2.467
0.028
0.5025
0.0345
MP
Y2Te3
data_[Y32Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.7379] _cell_length_b [12.3281] _cell_length_c [26.3233] _cell_angle_alpha [90.0000] _cell...
0.559
0.0
0.2205
0.0
MP
KSrI3
data_[K4Sr4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7880] _cell_length_b [15.6301] _cell_length_c [12.1720] _cel...
3.999
0.0
0.6177
0.0
MP
Ba2HoSbO6
data_[Ba8Ho4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5044] _cell_length_b [8.5...
3.416
0.0
0.5793
0.0
MP
K2CoH4(I2O7)2
data_[K4Co2H8I8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.8...
2.537
0.0
0.509
0.0
MP
Te6MoW3Se2
data_[Te6Mo1W3Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4977] _cell_length_b [3.497...
0.548
0.06
0.2177
0.0626
MP
KUP3O11
data_[K8U8P24O88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 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 [15.0926] _cell_length_b [8.7018...
2.323
0.0
0.4887
0.0
MP
Li3MnV(PO4)3
data_[Li24Mn8V8P24O96] 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 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length...
0.489
0.072
0.2021
0.0722
MP
KAgTeS3
data_[K4Ag4Te4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3825] _cell_length_b [16.4...
1.684
0.04
0.4179
0.0456
MP
Li2CdAg
data_[Li4Cd2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.9278] _cell_length_b [11.2299] _cell_length_c [15.8637] ...
0.419
1.009
0.1823
0.4565
MP
LiNiPO4
data_[Li12Ni12P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 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 [8.4140] _cell_length_b [7...
3.117
0.06
0.5573
0.0626
MP
Mg2In3MoS8
data_[Mg6In9Mo3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.6246] _cell_length_b [7.62...
0.656
0.115
0.2442
0.1033
MP
Cu(SbO2)2
data_[Cu4Sb8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2bc] _cell_length_a [8.9456] _cell_length_b [8.9456] _cell_length_c [5.8925] _c...
0.481
0.097
0.1999
0.0907
MP
Sr2SmTaO6
data_[Sr4Sm2Ta2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8842] _cell_length_b [6....
3.772
0.0
0.6034
0.0
MP
CsSb2F7
data_[Cs4Sb8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.8500] _cell_length_b [6.9313] _cell_length_c [5.7410] _ce...
4.303
0.0
0.6358
0.0
MP
SrCu(SeO3)2
data_[Sr4Cu4Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 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 [8.1631] _cell_length_b [5.22...
0.713
0.0
0.2572
0.0
MP
V3Ni(PO4)4
data_[V3Ni1P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [4.8548] _cell_length_b [5.8679] _c...
0.826
0.038
0.2813
0.0438
MP
Rb5Au3O2
data_[Rb10Au6O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.5288] _cell_length_b [14.5822] _cell_length_c [5.7954] _ce...
0.808
0.0
0.2776
0.0
MP
Li2MnP2O7
data_[Li16Mn8P16O56] 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 [C2/c] _cell_length_a [7.3422] _cell_length_b [12.7...
3.267
0.062
0.5686
0.0643
MP
HF
data_[H4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3375] _cell_length_b [4.4640] _cell_length_c [5.1810] _cell_angle_alpha [90.0000] _cell_ang...
6.884
0.031
0.754
0.0374
MP
CaCO3
data_[Ca12C12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.5033] _cell_length_b [7.2945] _cell_length_c [9.4514] _ce...
4.922
0.007
0.6692
0.0115
MP
NaGd3Ti2(SbO7)2
data_[Na2Gd6Ti4Sb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length...
2.156
0.0
0.4719
0.0
MP
Os2Pt(CO)9
data_[Os16Pt8C72O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [17.9637] _cell_length_b [1...
1.903
0.22
0.4442
0.1673
MP
CsU(PO4)2
data_[Cs2U2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3847] _cell_length_b [5.6443...
0.602
0.024
0.2312
0.0305
MP
Li5FeOF5
data_[Li15Fe3O3F15] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [5.1472] _cell_length_b [5.147...
4.495
0.1
0.6466
0.0929
MP
Na2Mo(H2O3)4
data_[Na8Mo4H32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 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 [9.1701] _cell_length_b [8.7...
1.942
0.017
0.4487
0.0232
MP
Li2Mn4OF8
data_[Li8Mn16O4F32] 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 [Cc] _cell_length_a [9.4834] _cell_length_b [5.3693]...
2.246
0.08
0.4811
0.0783
MP
AlP2H18(C2Cl)3
data_[Al4P8H72C24Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a...
4.835
0.009
0.6647
0.014
MP
K14ZnGe16
data_[K28Zn2Ge32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [20.5033] _cell_length_b [7.1195] _cell_length_c [14.2953]...
0.892
0.0
0.2945
0.0
MP
Na4Cu2S3
data_[Na64Cu32S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [9.5212] _cell_length_b [9.5212] _cell_length_c [36.5464]...
2.085
0.0
0.4644
0.0
MP
LiMnAlO4
data_[Li4Mn4Al4O16] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3544] _cell_length_b [2.87...
1.759
0.034
0.4272
0.0402
MP
Rb2ZnH12(SO7)2
data_[Rb4Zn2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...
5.047
0.0
0.6755
0.0
MP
Mg30NbBiO32
data_[Mg30Nb1Bi1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6685] _cell_length_b [8...
0.08
0.156
0.0543
0.1299
MP
Li2Cr3O6
data_[Li16Cr24O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.6447] _cell_length_b [9.1239] _cell_length_c [16.6962] _...
0.506
0.085
0.2067
0.082
MP
ReAsC5SNO5F7
data_[Re4As4C20S4N4O20F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0...
2.252
0.195
0.4817
0.1532
MP
Te2Mo3Se7Br10
data_[Te4Mo6Se14Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.6526] _cell_length_b [1...
1.487
0.0
0.3919
0.0
MP
LiCrCO4
data_[Li4Cr4C4O16] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3845] _cell_length_b [3.1049...
2.909
0.03
0.5409
0.0364
MP
Na3Mg4InSi8(O11F)2
data_[Na3Mg4In1Si8O22F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_grou...
4.087
0.0
0.623
0.0
MP
CuAs4S3Cl
data_[Cu4As16S12Cl4] 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 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [11.1922] _cell_length_b [11...
1.67
0.005
0.4161
0.0088
MP
LiH2ClO5
data_[Li8H16Cl8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.6594] _cell_length_b [5.35...
5.565
0.0
0.7
0.0
MP
Rb3HoO3
data_[Rb12Ho4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9929] _cell_length_b [7.3866] _cell_length_c [11.7636] ...
2.134
0.007
0.4696
0.0115
MP
Li2MnF4
data_[Li8Mn4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_322] _cell_length_a [6.1300] _cell_length_b [6.1300] _cell_length_c [8.6247] _c...
4.173
0.022
0.6282
0.0285
MP
Nd6F17
data_[Nd18F51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [7.0828] _cell_length_b [7.0828] _cell_length_c [21.8111] _cell_angle_alpha [90.0000] _cell_...
0.697
0.101
0.2536
0.0936
MP
LiNbFeO4
data_[Li4Nb4Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P4_322] _cell_length_a [6.1427] _cell_length_b [6....
2.576
0.006
0.5125
0.0101
MP
TlPb8Br9O4
data_[Tl2Pb16Br18O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [12.6014] _cell_length_b [12...
2.956
0.0
0.5447
0.0
MP
Li2AlCr2SbO8
data_[Li8Al4Cr8Sb4O32] 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 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...
2.133
0.007
0.4695
0.0115
MP
Sm6Ge3Se14
data_[Sm6Ge3Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.6010] _cell_length_b [10.6010] _cell_length_c [6.0650] _c...
1.133
0.004
0.3381
0.0073