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mpdb-2prop_clean

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Database
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Reduced Formula
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25
CIF
stringlengths
762
8.74k
Bandgap (eV)
stringlengths
3
6
Energy Above Hull (eV)
stringlengths
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5
norm_Bandgap (eV)
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norm_Energy Above Hull (eV)
stringlengths
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6
MP
Os2C6SO6
data_[Os8C24S4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 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 [P-1] _cell_length_a [8.5718] _cell_length_b [9.3170] ...
1.998
0.169
0.4549
0.1378
MP
La16Mg2Ga14O47
data_[La16Mg2Ga14O47] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5360] _cell_length_b [9.68...
2.794
0.066
0.5314
0.0675
MP
Ca3Al2SO16
data_[Ca12Al8S4O64] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.4226] _cell_length_b [9.19...
0.336
0.506
0.1567
0.2981
MP
Na3MgC2ClO6
data_[Na48Mg16C32Cl16O96] 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 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3] _cell_leng...
4.234
0.0
0.6318
0.0
MP
Ca2YFe4SbO12
data_[Ca8Y4Fe16Sb4O48] 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 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...
1.668
0.014
0.4158
0.0199
MP
DyCuTe2
data_[Dy2Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9069] _cell_length_b [4.3395] _cell_length_c [7.4820] _ce...
0.12
0.017
0.074
0.0232
MP
MgTi(BiO3)2
data_[Mg3Ti3Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.6304] _cell_length_b [5.6304...
2.786
0.011
0.5308
0.0164
MP
Pm2Se3
data_[Pm8Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4593] _cell_length_b [4.1513] _cell_length_c [11.1813] _cell_angle_alpha [90.0000] _cel...
0.486
0.0
0.2012
0.0
MP
Ca10P6ClO24F
data_[Ca20P12Cl2O48F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [...
5.406
0.006
0.6927
0.0101
MP
KLiB4O7
data_[K8Li8B32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [8.5942] _cell_length_b [1...
5.338
0.0
0.6896
0.0
MP
Er2Cu(GeO3)4
data_[Er2Cu1Ge4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9925] _cell_length_b [7.234...
0.719
0.031
0.2585
0.0374
MP
Sr3(InP2)2
data_[Sr6In4P8] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.9481] _cell_length_b [16.3822] _cell_length_c [4.3335] _cel...
0.589
0.0
0.228
0.0
MP
Li2Cr3SbO8
data_[Li4Cr6Sb2O16] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.9595] _cell_length_b [5....
1.931
0.008
0.4474
0.0128
MP
RbHS
data_[Rb2H2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.4438] _cell_length_b [5.9991] _cell_length_c [3.3535] _cell_ang...
1.369
0.265
0.375
0.1912
MP
P2Os
data_[P4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.1269] _cell_length_b [5.9352] _cell_length_c [2.9484] _cell_angle_alpha [90.0000] _cell_ang...
0.816
0.0
0.2793
0.0
MP
Ba2AlFe3O7
data_[Ba2Al1Fe3O7] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7696] _cell_length_b [4.7480]...
1.278
0.137
0.3613
0.1179
MP
SrDyCoO4
data_[Sr4Dy4Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3222] _cell_length_b [12.2...
0.985
0.116
0.3121
0.104
MP
VHg4P2O9
data_[V4Hg16P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2058] _cell_length_b [16.9887...
1.618
0.0
0.4094
0.0
MP
Mo(PO3)5
data_[Mo2P10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [5.3346] _cell_length_b [14.0177] _cell_length_c [9.0224] _c...
0.149
0.0
0.087
0.0
MP
BaNpO4
data_[Ba4Np4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.8478] _cell_length_b [8.1907] _cell_length_c [8.2585] _cel...
0.511
0.0
0.208
0.0
MP
Na3(NiO2)5
data_[Na3Ni5O10] 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 [P-1] _cell_length_a [4.9077] _cell_length_b [6.3950] _cell_length_c [7.1748] _cell...
0.414
0.007
0.1808
0.0115
MP
K2Mg2Si2O7
data_[K2Mg2Si2O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.1476] _cell_length_b [5.1476...
4.957
0.035
0.671
0.0411
MP
LiFe2(CO3)4
data_[Li1Fe2C4O12] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4774] _cell_length_b [6.8188] ...
0.07
0.087
0.0489
0.0835
MP
CaAs2(HO2)4
data_[Ca2As4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 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 [5.7746] _cell_length_b [7.9451]...
3.793
0.04
0.6047
0.0456
MP
H6PbCI3N
data_[H24Pb4C4I12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8...
1.815
0.041
0.4339
0.0465
MP
Li4Mn5V(PO4)6
data_[Li4Mn5V1P6O24] 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 [P1] _cell_length_a [8....
0.245
0.081
0.1253
0.079
MP
Li2Ti(CoO3)2
data_[Li8Ti4Co8O24] 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 [Cmce] _cell_length_a [8.8558] _cell_length_b [5.14...
0.91
0.116
0.298
0.104
MP
Pr3GePO9
data_[Pr12Ge4P4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 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 [7.1344] _cell_length_b [12....
4.78
0.0
0.6619
0.0
MP
LaMg30BO32
data_[La1Mg30B1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6324] _cell_length_b [8.6...
1.987
0.156
0.4537
0.1299
MP
La4BrCl3O4
data_[La4Br1Cl3O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1331] _cell_length_b [4.133...
3.931
0.004
0.6135
0.0073
MP
V2(OF)3
data_[V2O3F3] 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 [5.1853] _cell_length_b [5.2495] _cell_length_c [5.3489] _cell_angle...
1.668
0.023
0.4158
0.0295
MP
K2CrMo6H19O32
data_[K4Cr2Mo12H38O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 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 [P-1] _cell_length_a ...
0.696
0.104
0.2534
0.0957
MP
Ba2SiS4
data_[Ba8Si4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.9983] _cell_length_b [6.8258] _cell_length_c [12.4097] _ce...
3.001
0.0
0.5483
0.0
MP
Sr2FeCO3F5
data_[Sr8Fe4C4O12F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 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_...
1.841
0.0
0.437
0.0
MP
Li9Cr12Fe7O48
data_[Li9Cr12Fe7O48] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1115] _cell_length_b [10.39...
0.159
0.076
0.0913
0.0752
MP
K2MgZr(MoO4)4
data_[K4Mg2Zr2Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a...
3.064
0.0
0.5532
0.0
MP
LiCrSnO4
data_[Li4Cr4Sn4O16] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_322] _cell_length_a [6.0969] _cell_length_b [6....
1.592
0.088
0.406
0.0842
MP
LiVAsO5
data_[Li4V4As4O20] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5867] _cell_length_b [6.5879...
1.649
0.002
0.4134
0.0042
MP
Al2Fe3(PO5)3
data_[Al8Fe12P12O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [P2_1/c] _cell_length_a [7.2254] _cell_length_b [10...
1.433
0.179
0.3843
0.1438
MP
MgNiO2
data_[Mg3Ni3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0033] _cell_length_b [3.0033] _cell_length_c [14.5526] _cel...
3.403
0.002
0.5784
0.0042
MP
KB6(HO)6
data_[K4B24H24O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [7.2064] _cell_length_b [10.257...
2.157
0.274
0.472
0.1958
MP
Sc4S3N2
data_[Sc8S6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.4004] _cell_length_b [13.6316] _cell_length_c [3.5593] _cell_...
1.476
0.114
0.3903
0.1026
MP
Ba3Sr(CoO3)4
data_[Ba3Sr1Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [4.8305] _cell_length_b [9.8209...
1.062
0.005
0.3259
0.0088
MP
CoSn3(PO4)4
data_[Co1Sn3P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.1120] _cell_length_b [6.1736] ...
0.864
0.084
0.289
0.0813
MP
Cs2WS4
data_[Cs8W4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3957] _cell_length_b [7.3951] _cell_length_c [13.2064] _cel...
2.162
0.0
0.4725
0.0
MP
Li4TiV4Cr4O18
data_[Li8Ti2V8Cr8O36] 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 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length...
1.349
0.089
0.3721
0.0849
MP
BaSr2(PO4)2
data_[Ba3Sr6P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5352] _cell_length_b [5.5352...
5.308
0.014
0.6881
0.0199
MP
ErNiBi
data_[Er4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4501] _cell_length_b [6.4501] _cell_length_c [6.4501] _c...
0.17
0.0
0.096
0.0
MP
CaSbRh2
data_[Ca2Sb2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8462] _cell_length_b [11.3866] _cell_length_c [17.2540] _...
0.023
2.532
0.0205
0.7334
MP
NaIO2
data_[Na8I8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.4288] _cell_length_b [6.4288] _cell_length_c [12.4373] _...
0.0
0.338
0.0
0.2269
MP
Li3V3O5F3
data_[Li6V6O10F6] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3010] _cell_length_b [6.0507] _...
1.015
0.079
0.3176
0.0775
MP
MnZn4(IO3)10
data_[Mn2Zn8I20O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3050] _cell_length_b [9.5741]...
0.027
0.153
0.0232
0.128
MP
GaTe
data_[Ga12Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2263] _cell_length_b [4.1502] _cell_length_c [10.8241] _cell_angle_alpha [90.0000] _ce...
1.007
0.0
0.3161
0.0
MP
Na3CuAsCO7
data_[Na6Cu2As2C2O14] 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 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...
0.15
0.01
0.0875
0.0152
MP
ThZr2F12
data_[Th4Zr8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7501] _cell_length_b [10.6349] _cell_length_c [7.9775] _c...
5.509
0.0
0.6975
0.0
MP
ErCrO3
data_[Er4Cr4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5918] _cell_length_b [7.6212] _cell_length_c [5.2675] _cel...
0.257
0.0
0.1297
0.0
MP
NdP5O14
data_[Nd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [13.1844] _cell_length_b [8.9156] _cell_length_c [9.1738] _cel...
5.593
0.0
0.7013
0.0
MP
Cr(Si2O5)2
data_[Cr4Si16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [7.5269] _cell_length_b [7.5269] _cell_length_c [16.1997] ...
0.015
0.207
0.0146
0.16
MP
Li4Nb3Fe2Ni3O16
data_[Li4Nb3Fe2Ni3O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...
0.494
0.092
0.2034
0.0871
MP
Na3YSi2O7
data_[Na18Y6Si12O42] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.5114] _cell_length_b [9.51...
4.007
0.007
0.6182
0.0115
MP
Na2TeO4
data_[Na16Te8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.7948] _cell_length_b [5.2507] _cell_length_c [14.0722]...
2.022
0.001
0.4576
0.0024
MP
S3(NO7)2
data_[S12N8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [19.8241] _cell_length_b [7.3690] _cell_length_c [7.7502] _cell_an...
1.405
0.0
0.3803
0.0
MP
Er3ScS6
data_[Er6Sc2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.8640] _cell_length_b [3.8576] _cell_length_c [11.0668] ...
1.03
0.015
0.3203
0.021
MP
Li2MnF4
data_[Li2Mn1F4] 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 [P-42m] _cell_length_a [4.4075] _cell_length_b [4.4075] _cell_length_c [5.0065] _cel...
4.262
0.102
0.6334
0.0943
MP
Li2CuAg
data_[Li4Cu2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9815] _cell_length_b [10.2712] _cell_length_c [14.5053] _...
1.835
1.119
0.4363
0.4842
MP
In2As2Cl2O5
data_[In4As4Cl4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8438] _cell_length_b [7.633...
3.151
0.0
0.5599
0.0
MP
K3UH5C5O12
data_[K6U2H10C10O24] 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 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 [P-1] _cell_length_a [9.9...
1.699
0.418
0.4198
0.2625
MP
Sm2Ti3(BiO6)2
data_[Sm4Ti6Bi4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8230] _cell_length_b [3....
1.496
0.041
0.3931
0.0465
MP
Li6MnFeP2(CO7)2
data_[Li6Mn1Fe1P2C2O14] 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 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_...
3.902
0.046
0.6117
0.0509
MP
Mn5SnO12
data_[Mn10Sn2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1614] _cell_length_b [8.9459] _cell_length_c [10.5609] _c...
1.467
0.084
0.3891
0.0813
MP
Li2Cr(CoO3)2
data_[Li8Cr4Co8O24] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [5.1185] _cell_length_b [8....
0.723
0.102
0.2594
0.0943
MP
NdCoO3
data_[Nd1Co1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8019] _cell_length_b [3.8019] _cell_length_c [3.8019] _cel...
0.791
0.078
0.2741
0.0768
MP
SrCrO3
data_[Sr12Cr12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [13.6856] _cell_length_b [9.6359] _cell_length_c [5.5315] _...
0.721
0.058
0.259
0.061
MP
Li4V2CrTeO12
data_[Li4V2Cr1Te1O12] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...
0.82
0.104
0.2801
0.0957
MP
Ba4Nb2O9
data_[Ba4Nb2O9] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0271] _cell_length_b [6.0271] _cell_length_c [8.5080] _cel...
2.908
0.037
0.5409
0.0429
MP
Na2NdPCO7
data_[Na4Nd2P2C2O14] 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 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/m] _cell_length_a...
4.57
0.03
0.6507
0.0364
MP
SiO2
data_[Si32O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [13.6812] _cell_length_b [22.4225] _cell_length_c [7.0349] _cell_angle_alpha [90.0000] _cell...
5.744
0.022
0.708
0.0285
MP
HoSbMo2O9
data_[Ho8Sb8Mo16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.0452] _cell_length_b [14...
3.184
0.018
0.5624
0.0243
MP
LiI
data_[Li2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.5661] _cell_length_b [4.5661] _cell_length_c [7.4236] _cell_angle_alpha [90.0000] _cell_a...
4.382
0.0
0.6403
0.0
MP
Ca7Sn3S13
data_[Ca28Sn12S52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5973] _cell_length_b [22.1629] _cell_length_c [8.7114] ...
2.102
0.154
0.4662
0.1286
MP
Bi2O3
data_[Bi6O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7686] _cell_length_b [3.9273] _cell_length_c [20.4663] _cell_angle_alpha [90.9509] _cell_angl...
1.008
0.117
0.3163
0.1046
MP
Mg14CoNiO16
data_[Mg14Co1Ni1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2362] _cell_length_b [8.5...
1.865
0.009
0.4398
0.014
MP
K6Be4C6O19
data_[K36Be24C36O114] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.3892] _cell_length_b [14.3...
4.808
0.0
0.6633
0.0
MP
Rb3H(SO4)2
data_[Rb24H8S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [C2/m] _cell_length_a [20.3983] _cell_length_b [11.69...
4.313
0.011
0.6363
0.0164
MP
CaLa4Si3O13
data_[Ca2La8Si6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.7357] _cell_length_b [9.73...
4.484
0.0
0.646
0.0
MP
Y4TiSn3O14
data_[Y12Ti3Sn9O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [R-3m] _cell_length_a [7.3587] _cell_length_b [7.358...
2.844
0.008
0.5356
0.0128
MP
CrB4
data_[Cr2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8530] _cell_length_b [4.7494] _cell_length_c [5.4883] _cell_angle_alpha [90.0000] _cell_ang...
0.131
0.009
0.079
0.014
MP
MnP4O11
data_[Mn4P16O44] 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 [P-1] _cell_length_a [9.4834] _cell_length_b [9.5120] _cell_length_c [11.0228] _cell...
3.918
0.009
0.6127
0.014
MP
VCl5
data_[V2Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4134] _cell_length_b [6.9336] _cell_length_c [9.2560] _cell_angle_alpha [110.1996] _cell_an...
1.04
0.0
0.3221
0.0
MP
CsHo2Ag3Te5
data_[Cs4Ho8Ag12Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6711] _cell_length_b [1...
1.176
0.0
0.3452
0.0
MP
Mg2SnO4
data_[Mg8Sn4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.1230] _cell_length_b [6.3001] _cell_length_c [8.6948] _cel...
2.715
0.0
0.5247
0.0
MP
CsMgGaF6
data_[Cs4Mg4Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.3376] _cell_length_b [7.38...
5.642
0.0
0.7035
0.0
MP
Li3V(BO2)5
data_[Li6V2B10O20] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9606] _cell_length_b [7.1966] ...
2.75
0.069
0.5277
0.0698
MP
Rb3(MoO3)10
data_[Rb6Mo20O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1071] _cell_length_b [7.7047] _cell_length_c [10.3576] _...
0.029
0.022
0.0246
0.0285
MP
Ni(O2F)2
data_[Ni4O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [11.4325] _cell_length_b [5.3724] _cell_length_c [6.3297] _ce...
0.678
0.376
0.2493
0.2442
MP
ThV4O12
data_[Th8V32O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [8.7570] _cell_length_b [8.7570] _cell_length_c [29.6233] ...
2.69
0.0
0.5226
0.0
MP
ScAlCO
data_[Sc2Al2C2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2632] _cell_length_b [3.263...
1.217
0.0
0.3518
0.0
MP
MgFe2BO5
data_[Mg4Fe8B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.4555] _cell_length_b [12.478...
1.468
0.008
0.3892
0.0128
MP
RbMgAlF6
data_[Rb4Mg4Al4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1107] _cell_length_b [7.22...
6.69
0.0
0.7467
0.0
MP
PH9C(NO)4
data_[P2H18C2N8O8] 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 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.906...
5.022
0.071
0.6742
0.0714