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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
Sr2ZnWO6
data_[Sr8Zn4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0711] _cell_length_b [8.071...
3.41
0.023
0.5789
0.0295
MP
Gd2AsO5
data_[Gd8As4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [8.4965] _cell_length_b [8.4965] _cell_length_c [5.8424] _cel...
2.333
0.044
0.4897
0.0492
MP
NaErO2
data_[Na3Er3O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3886] _cell_length_b [3.3886] _cell_length_c [16.7138] _cel...
4.068
0.007
0.6219
0.0115
MP
Al2CdCl8
data_[Al4Cd2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.1915] _cell_length_b [7.1076] _cell_length_c [13.2302] _ce...
3.708
0.0
0.5992
0.0
MP
TePHO5
data_[Te2P2H2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 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 [P-1] _cell_length_a [5.4215] _cell_length_b [5.4860] _...
1.932
0.071
0.4475
0.0714
MP
GdTlTe2
data_[Gd3Tl3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5175] _cell_length_b [4.5175] _cell_length_c [24.4810] _c...
0.059
0.0
0.0429
0.0
MP
In(IO3)3
data_[In6I18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.8974] _cell_length_b [9.8974] _cell_length_c [14.9253] _cell...
3.075
0.0
0.5541
0.0
MP
H12C4S2BrNO
data_[H48C16S8Br4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...
3.977
0.274
0.6163
0.1958
MP
CsFeSiO4
data_[Cs4Fe4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [Pna2_1] _cell_length_a [9.1942] _cell_length_b [9....
3.085
0.0
0.5549
0.0
MP
CsNa3Li12(GeO4)4
data_[Cs2Na6Li24Ge8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_lengt...
3.931
0.001
0.6135
0.0024
MP
Li3Mn3CoO8
data_[Li12Mn12Co4O32] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7695] _cell_length_b [...
0.608
0.099
0.2327
0.0922
MP
AlPO4
data_[Al32P32O128] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [14.1897] _cell_length_b [15.3639] _cell_length_c [17.6513] ...
5.794
0.024
0.7102
0.0305
MP
MgMn4O8
data_[Mg4Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4173] _cell_length_b [6.0385] _cell_length_c [13.9897] ...
0.375
0.072
0.169
0.0722
MP
Li4Co15O28
data_[Li4Co15O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6978] _cell_length_b [8.1733] _cell_length_c [8.7204] _cel...
0.029
0.066
0.0246
0.0675
MP
BiSBr
data_[Bi4S4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4676] _cell_length_b [4.0887] _cell_length_c [10.5774] _cel...
2.032
0.0
0.4587
0.0
MP
Ba(GaSb)2
data_[Ba8Ga16Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [25.8791] _cell_length_b [4.5178] _cell_length_c [10.4084]...
0.028
0.0
0.0239
0.0
MP
K2VCuSe4
data_[K16V8Cu8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.6472] _cell_length_b [13.56...
1.125
0.0
0.3367
0.0
MP
Li8CrO6
data_[Li24Cr3O18] 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 [R-3] _cell_length_a [5.4054] _cell_length_b [5.4054] _cell_length_c [14.9485] _ce...
1.008
0.036
0.3163
0.042
MP
F2
data_[F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5026] _cell_length_b [3.2806] _cell_length_c [7.2548] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2199] _cell_angle_g...
2.394
0.001
0.4956
0.0024
MP
La6Sm2Cr3(FeO4)5
data_[La24Sm8Cr12Fe20O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 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_lengt...
0.989
0.197
0.3129
0.1543
MP
LiNbWO6
data_[Li4Nb4W4O24] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.3362] _cell_length_b [7.4275...
2.864
0.099
0.5373
0.0922
MP
La9Al5Se21
data_[La54Al30Se126] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [18.4920] _cell_length_b [18.4920] _cell_length_c [18.8685...
1.694
0.0
0.4191
0.0
MP
ZnAg2(PS3)2
data_[Zn8Ag16P16S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.3448] _cell_length_b [10.9...
1.768
0.009
0.4283
0.014
MP
VFeSbO6
data_[V2Fe2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [P4_2nm] _cell_length_a [4.6376] _cell_length_b [4.63...
0.202
0.005
0.109
0.0088
MP
LiSnP2O7
data_[Li4Sn4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P2_1/c] _cell_length_a [7.3035] _cell_length_b [8.79...
0.073
0.093
0.0506
0.0879
MP
Co2OF3
data_[Co20O10F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [15.9012] _cell_length_b [6.8079] _cell_length_c [6.4143] _ce...
0.569
0.075
0.223
0.0745
MP
Na2Cr2O7
data_[Na8Cr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.7721] _cell_length_b [9.4920] _cell_length_c [10.1502] _cel...
2.526
0.0
0.5079
0.0
MP
LiSn(SO4)2
data_[Li8Sn8S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [9.8451] _cell_length_b [9.4704]...
2.411
0.018
0.4972
0.0243
MP
KUSiHO6
data_[K2U2Si2H2O12] 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 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6....
2.169
0.014
0.4732
0.0199
MP
Ho4MgNi
data_[Ho64Mg16Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.5397] _cell_length_b [13.5397] _cell_length_c [13.53...
0.036
0.0
0.0291
0.0
MP
Cd(BiO2)2
data_[Cd16Bi32O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [14.7309] _cell_length_b [14.7309] _cell_length_c [9.51...
2.764
0.007
0.5289
0.0115
MP
RbSbCl6
data_[Rb4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.5080] _cell_length_b [6.6384] _cell_length_c [12.6780] ...
2.064
0.0
0.4621
0.0
MP
La5TlSe8
data_[La10Tl2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.2061] _cell_length_b [9.2061] _cell_length_c [9.1047] _c...
1.3
0.0
0.3647
0.0
MP
NaFeP2O7
data_[Na4Fe4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [7.4240] _cell_length_b [8.04...
2.525
0.002
0.5079
0.0042
MP
K2TaNbO6
data_[K2Ta1Nb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0515] _cell_length_b [4.051...
1.315
0.007
0.367
0.0115
MP
Na3LiY3P3CO15F2
data_[Na12Li4Y12P12C4O60F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 ...
4.518
0.0
0.6478
0.0
MP
Na5V3O12
data_[Na20V12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [5.7905] _cell_length_b [9.7111] _cell_length_c [21.3004] _...
0.251
0.191
0.1275
0.1509
MP
Tb2Se3
data_[Tb8Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2116] _cell_length_b [4.0500] _cell_length_c [11.0242] _cell_angle_alpha [90.0000] _cel...
0.341
0.0
0.1583
0.0
MP
V2O3F
data_[V12O18F6] 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 [8.8159] _cell_length_b [6.8703] _cell_length_c [7.0911] _cell_ang...
1.217
0.016
0.3518
0.0221
MP
Re3Se4O3
data_[Re24Se32O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [12.8145] _cell_length_b [12.8145] _cell_length_c [12.8145]...
1.026
0.348
0.3196
0.2316
MP
LiMn2P2O9
data_[Li4Mn8P8O36] 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 [Pnma] _cell_length_a [13.9003] _cell_length_b [6.300...
0.004
0.025
0.0051
0.0315
MP
La2Si4CN6
data_[La8Si16C4N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [Pnma] _cell_length_a [10.2288] _cell_length_b [6.04...
2.336
0.0
0.49
0.0
MP
KPr9(Si3O13)2
data_[K1Pr9Si6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [9.7172] _cell_length_b [9.7172] ...
4.439
0.0
0.6435
0.0
MP
Na3Sr4Cr5F26
data_[Na24Sr32Cr40F208] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.3224] _cell_length_b ...
3.346
0.009
0.5743
0.014
MP
K6Ti2S6O
data_[K24Ti8S24O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 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_a [13.4663] _cell_length_b [10.4...
2.517
0.0
0.5071
0.0
MP
SrMo2(AsO6)2
data_[Sr2Mo4As4O24] 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 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 [6.6822] _cell_length_b [7....
2.693
0.035
0.5228
0.0411
MP
Rb2Cu(Cl2O)2
data_[Rb4Cu2Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.4124] _cell_length_b [7...
0.033
0.637
0.0272
0.3457
MP
CsFeO2
data_[Cs8Fe8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6583] _cell_length_b [8.6583] _cell_length_c [8.6583] _ce...
1.976
0.0
0.4525
0.0
MP
HfMg30CoO32
data_[Hf1Mg30Co1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5735] _cell_length_b [8...
0.006
0.089
0.007
0.0849
MP
Ag2C4I3N
data_[Ag8C16I12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [17.1188] _cell_length_b [7.4593...
1.089
1.092
0.3306
0.4776
MP
LiV2(PO4)3
data_[Li4V8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.5193] _cell_length_b [8.5856]...
1.309
0.0
0.3661
0.0
MP
LiMn2O2F3
data_[Li4Mn8O8F12] 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 [Cmcm] _cell_length_a [3.7960] _cell_length_b [9.8496...
0.661
0.029
0.2453
0.0354
MP
Li3FeF6
data_[Li24Fe8F48] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.4921] _cell_length_b [5.3840] _cell_length_c [9.2233] _c...
3.764
0.042
0.6029
0.0474
MP
TaFeO4
data_[Ta2Fe2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [4.6856] _cell_length_b [5.6997] _cell_length_c [5.0698] _cell...
0.221
0.008
0.1163
0.0128
MP
Li3Cr2Fe3O10
data_[Li3Cr2Fe3O10] 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 [P-1] _cell_length_a [5.0995] _cell_length_b [5.181...
1.121
0.095
0.336
0.0893
MP
LiCaGaN2
data_[Li4Ca4Ga4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8208] _cell_length_b [6.9...
2.132
0.0
0.4694
0.0
MP
Te4MoW
data_[Te8Mo2W2] 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 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5567] _cell_length_b [3.5567] _cell_length_c [40.1360] _ce...
1.091
0.013
0.3309
0.0188
MP
VH10S2(NO4)2
data_[V2H20S4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 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 [P2_1/c] _cell_length_a [7...
0.989
0.264
0.3129
0.1907
MP
NaV3F7
data_[Na4V12F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8239] _cell_length_b [7.5145] _cell_length_c [7.3931] _cel...
1.451
0.085
0.3868
0.082
MP
K2NaAl3F12
data_[K8Na4Al12F48] 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 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4399] _cell_length_b [7.07...
6.852
0.001
0.7528
0.0024
MP
VH8C2NO3
data_[V8H64C16N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [7.5...
3.032
0.127
0.5507
0.1113
MP
Cs2NaAu3(CN)6
data_[Cs4Na2Au6C12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_len...
2.588
0.081
0.5136
0.079
MP
Ba2Er2CuPtO8
data_[Ba8Er8Cu4Pt4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length...
0.271
0.015
0.1347
0.021
MP
Na5Cr2As(CO4)4
data_[Na40Cr16As8C32O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 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 [Fdd2] _cell_leng...
0.238
0.07
0.1227
0.0706
MP
CuB2(CN)8
data_[Cu2B4C16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4139] _cell_length_b [7.3081...
0.896
0.499
0.2953
0.2954
MP
Ga3PO7
data_[Ga9P3O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0107] _cell_length_b [8.0107] _cell_length_c [6.8144] _cell_a...
3.131
0.02
0.5584
0.0264
MP
BaSnHgS4
data_[Ba4Sn4Hg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [11.0907] _cell_length_b [11....
1.859
0.0
0.4391
0.0
MP
H2Os3(CO)10
data_[H4Os6C20O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 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 [8.6800] _cell_length_b [9.2061] ...
1.732
0.226
0.4239
0.1705
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 [C2/c] _cell_length_a [4.9531] _cell_length_b [8.6013] _cell_length_c [16.0125] _cell...
1.968
0.088
0.4516
0.0842
MP
MgIn2O4
data_[Mg4In8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.3281] _cell_length_b [6.4376] _cell_length_c [8.9641] _cel...
1.569
0.021
0.403
0.0275
MP
K2Se2O5
data_[K32Se32O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.9834] _cell_length_b [25.7433] _cell_length_c [10.8738] _c...
3.555
0.0
0.589
0.0
MP
Re3(PbS3)2
data_[Re24Pb16S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.0252] _cell_length_b [9.5334] _cell_length_c [11.9571] ...
0.205
0.101
0.1101
0.0936
MP
LiMn(CO3)2
data_[Li2Mn2C4O12] 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 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 [4.9411] _cell_length_b [7.9153...
1.843
0.043
0.4372
0.0483
MP
TlInSe2
data_[Tl4In4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.2554] _cell_length_b [8.2554] _cell_length_c [6.9908] _...
0.735
0.0
0.2621
0.0
MP
GdHO2
data_[Gd2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.3910] _cell_length_b [3.7455] _cell_length_c [6.1324] _cell...
3.071
0.0
0.5538
0.0
MP
In5Br7
data_[In80Br112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [13.4316] _cell_length_b [13.4316] _cell_length_c [38.2332] _cell_angle_alpha [90.000...
2.142
0.006
0.4704
0.0101
MP
Cs2KRb
data_[Cs4K2Rb2] 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 Rb 0.8200 2.3500 1.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [16.8306] _cell_length_b [19.1465] _cell_length_c [23.8087] _c...
0.248
0.499
0.1264
0.2954
MP
Al2FeO4
data_[Al56Fe28O112] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1283] _cell_length_b [5.8093] _cell_length_c [33.5317]...
2.822
0.022
0.5338
0.0285
MP
Ho2S3
data_[Ho8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6041] _cell_length_b [3.8532] _cell_length_c [10.4455] _cell_angle_alpha [90.0000] _cell_...
0.611
0.011
0.2334
0.0164
MP
Li2Cr2O9
data_[Li8Cr8O36] 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 [C2/c] _cell_length_a [12.7934] _cell_length_b [8.2598] _cell_length_c [6.8926] _ce...
0.999
0.41
0.3147
0.2591
MP
Rb3ZnBr5
data_[Rb12Zn4Br20] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2794] _cell_length_b [10.6702] _cell_length_c [13.7770]...
3.864
0.003
0.6093
0.0058
MP
Sr16Fe6Co2Mo8O45
data_[Sr16Fe6Co2Mo8O45] 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 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_...
0.631
0.088
0.2383
0.0842
MP
RbMg30BO31
data_[Rb1Mg30B1O31] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [8.4148] _cell_length_b [8.842...
1.788
0.136
0.4307
0.1172
MP
CaAs3F15
data_[Ca8As24F120] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.3174] _cell_length_b [10.6844] _cell_length_c [22.1113] _...
0.926
0.022
0.3011
0.0285
MP
Ba4Na2CaTi3Si4(SO13)2
data_[Ba4Na2Ca1Ti3Si4S2O26] 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 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.600...
2.121
0.02
0.4682
0.0264
MP
KMo2Cl7O2
data_[K4Mo8Cl28O8] 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 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 [11.3952] _cell_length_b [11.96...
2.646
0.027
0.5187
0.0335
MP
CsCe(PO3)4
data_[Cs2Ce2P8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.2968] _cell_length_b [9.3601...
0.198
0.0
0.1074
0.0
MP
Nd6Al7Si5N3O25
data_[Nd6Al7Si5N3O25] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...
3.378
0.036
0.5766
0.042
MP
LiBeH4NF4
data_[Li4Be4H16N4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 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 [Pca2_1] _cell_length_...
6.733
0.025
0.7484
0.0315
MP
H6PbCI3N
data_[H6Pb1C1I3N1] 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 [Pm] _cell_length_a [6.436...
1.678
0.047
0.4171
0.0518
MP
NaAlCl4
data_[Na4Al4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.2805] _cell_length_b [10.0326] _cell_length_c [10....
5.156
0.0
0.6808
0.0
MP
Na2NiMo6H26(NO15)2
data_[Na4Ni2Mo12H52N4O60] 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 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...
2.658
0.058
0.5198
0.061
MP
P4Pb2O15
data_[P8Pb4O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.7349] _cell_length_b [9.8452] _cell_length_c [10.2629] _cell_...
0.586
0.41
0.2273
0.2591
MP
Ag8GeTe6
data_[Ag8Ge1Te6] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.1543] _cell_length_b [8.1665] _cell_length_c [8.3018] _cell...
0.053
0.022
0.0394
0.0285
MP
K5Na3Ta7NbO24
data_[K10Na6Ta14Nb2O48] 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 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...
1.96
0.009
0.4507
0.014
MP
BaLa2BeO5
data_[Ba4La8Be4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5223] _cell_length_b [6....
3.887
0.007
0.6107
0.0115
MP
BeInPt2
data_[Be2In2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2502] _cell_length_b [11.2189] _cell_length_c [15.8374] _...
0.002
2.053
0.0029
0.6649
MP
Ba2ScUO6
data_[Ba8Sc4U4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5716] _cell_length_b [8.571...
0.833
0.0
0.2828
0.0
MP
ZnCrSiO5
data_[Zn2Cr2Si2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [P-1] _cell_length_a [5.3583] _cell_length_b [5.423...
0.539
0.088
0.2154
0.0842
MP
LiLa4CoO8
data_[Li4La16Co4O32] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.3439] _cell_length_b ...
1.167
0.037
0.3437
0.0429