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mpdb-2prop_clean

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1 value
Reduced Formula
stringlengths
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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
RbC2N3
data_[Rb12C24N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.0429] _cell_length_b [12.4687] _cell_length_c [25.6982] ...
3.653
0.0
0.5956
0.0
MP
AgCN
data_[Ag3C3N3] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.8783] _cell_length_b [6.8783] _cell_length_c [5.2555] _cell_an...
3.66
0.348
0.596
0.2316
MP
Li4V(TeO4)3
data_[Li4V1Te3O12] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [5.0480] _cell_length_b [8.7483] ...
1.002
0.037
0.3152
0.0429
MP
Te3C2S2(OF)6
data_[Te12C8S8O24F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14...
1.966
0.31
0.4514
0.2136
MP
Ho2Ti2O7
data_[Ho16Ti16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.1472] _cell_length_b [10.1472] _cell_length_c [10.1472...
2.721
0.009
0.5252
0.014
MP
Li2VF4
data_[Li4V2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1726] _cell_length_b [4.1726] _cell_length_c [8.9994] _cell...
2.481
0.062
0.5038
0.0643
MP
Li4Cr2Si3O10
data_[Li16Cr8Si12O40] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2952] _cell_length_b [5....
2.5
0.026
0.5056
0.0325
MP
CaH4(ClO)2
data_[Ca4H16Cl8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.8986] _cell_length_b [7.6007...
5.282
0.004
0.6869
0.0073
MP
Na5Li3Ti5O14
data_[Na5Li3Ti5O14] 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 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2281] _cell_length_b [7.0375...
2.991
0.041
0.5475
0.0465
MP
MgH2(SeO4)2
data_[Mg2H4Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2122] _cell_length_b [8.69...
3.299
0.0
0.5709
0.0
MP
LiAg2F4
data_[Li4Ag8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9500] _cell_length_b [7.2793] _cell_length_c [5.5899] _cel...
0.211
0.047
0.1125
0.0518
MP
Np(Mo3Se4)2
data_[Np3Mo18Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.5111] _cell_length_b [9.5111] _cell_length_c [11.9353] _...
0.15
0.097
0.0875
0.0907
MP
Y(HO)3
data_[Y2H6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [6.3817] _cell_length_b [6.3817] _cell_length_c [3.5180] _cell_ang...
3.909
0.021
0.6121
0.0275
MP
Nb2PS10
data_[Nb8P4S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [13.1329] _cell_length_b [14.1343] _cell_length_c [7.3867] ...
1.519
0.0
0.3962
0.0
MP
NaPr9(Ge3O13)2
data_[Na1Pr9Ge6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [9.9079] _cell_length_b [9.9079...
3.656
0.0
0.5958
0.0
MP
CeSiBO5
data_[Ce3Si3B3O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [6.8971] _cell_length_b [6.8971...
0.157
0.0
0.0905
0.0
MP
Rb5Si2NiO8
data_[Rb20Si8Ni4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.7783] _cell_length_b [10....
0.002
0.032
0.0029
0.0383
MP
KUI3O11
data_[K8U8I24O88] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.3999] _cell_length_b [26.0064] ...
2.277
0.0
0.4842
0.0
MP
K4(S2O3)5
data_[K16S40O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [20.4715] _cell_length_b [9.3086] _cell_length_c [12.3412] _cel...
0.097
0.552
0.0629
0.3155
MP
Ti3Mn5O16
data_[Ti6Mn10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.1516] _cell_length_b [5.8748] _cell_length_c [8.8726] _cel...
1.267
0.088
0.3596
0.0842
MP
Tb2TeS2
data_[Tb4Te2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2325] _cell_length_b [5.3774] _cell_length_c [13.6085] _cel...
1.819
0.0
0.4344
0.0
MP
MgGe7N10
data_[Mg2Ge14N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.0181] _cell_length_b [7.3335] _cell_length_c [10.3081] _cel...
2.379
0.152
0.4942
0.1274
MP
ZnCd(GaS2)4
data_[Zn1Cd1Ga4S8] 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 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-4] _cell_length_a [5.5105] _cell_length_b [5.5105...
2.169
0.007
0.4732
0.0115
MP
NaEr(PO3)4
data_[Na4Er4P16O48] 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 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 [7.2506] _cell_length_b [13....
5.787
0.016
0.7099
0.0221
MP
CuSbPd2
data_[Cu2Sb2Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7119] _cell_length_b [10.3754] _cell_length_c [14.6557] _...
0.3
2.06
0.1447
0.6659
MP
CaH8(ClO6)2
data_[Ca2H16Cl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 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 [5.5503] _cell_length_b [8.0387...
5.22
0.0
0.6839
0.0
MP
Rb4SnO4
data_[Rb8Sn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9107] _cell_length_b [6.9165] _cell_length_c [10.2838] _cell...
2.163
0.0
0.4726
0.0
MP
MgCo2Si
data_[Mg2Co4Si2] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6122] _cell_length_b [10.2105] _cell_length_c [14.4790] _...
0.361
2.56
0.1647
0.7371
MP
KHS
data_[K3H3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0238] _cell_length_b [5.0238] _cell_length_c [9.7526] _cell_angl...
3.225
0.003
0.5655
0.0058
MP
NaBiO3
data_[Na6Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6822] _cell_length_b [5.6822] _cell_length_c [16.3146] _cel...
1.096
0.0
0.3318
0.0
MP
NaP(HO2)2
data_[Na4P4H8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3894] _cell_length_b [6.7417] _...
5.098
0.032
0.678
0.0383
MP
CrAsO6
data_[Cr8As8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.9057] _cell_length_b [10.0308] _cell_length_c [10.2441] _c...
0.195
0.235
0.1062
0.1754
MP
P4(SeO2)3
data_[P16Se12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.2927] _cell_length_b [8.8946] _cell_length_c [10.2614] ...
3.493
0.06
0.5847
0.0626
MP
K4I2O
data_[K8I4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3559] _cell_length_b [5.3559] _cell_length_c [17.6726] _cell_...
1.017
0.0
0.3179
0.0
MP
He
data_[He4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ He 4.16 1.4 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [3.6981] _cell_length_b [3.6981] _cell_length_c [3.6981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamm...
17.891
0.003
1.0
0.0058
MP
LiAlGeO4
data_[Li18Al18Ge18O72] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.9564] _cell_length_b [1...
3.346
0.027
0.5743
0.0335
MP
PrCuSO
data_[Pr2Cu2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9688] _cell_length_b [3.968...
1.642
0.008
0.4125
0.0128
MP
RbNaTiO3
data_[Rb4Na4Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.9524] _cell_length_b [11.1...
3.462
0.0
0.5825
0.0
MP
SnBr4
data_[Sn4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.4139] _cell_length_b [7.6249] _cell_length_c [11.4609] _cell_angle_alpha [90.0000] _c...
2.711
0.0
0.5244
0.0
MP
Na15W7N19
data_[Na30W14N38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2927] _cell_length_b [11.7761] _cell_length_c [18.8748] _ce...
1.638
0.0
0.412
0.0
MP
Li2FeS2
data_[Li16Fe8S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8687] _cell_length_b [6.1360] _cell_length_c [15.6606] ...
0.136
0.126
0.0813
0.1107
MP
Na2SiSnCO7
data_[Na4Si2Sn2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...
3.297
0.014
0.5708
0.0199
MP
Na2AlAuF6
data_[Na8Al4Au4F24] 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 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4999] _cell_length_b [8.4...
0.905
0.281
0.2971
0.1993
MP
ErPH5CO7
data_[Er2P2H10C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 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 [6....
3.729
0.12
0.6006
0.1067
MP
Ca(InS2)2
data_[Ca4In8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.8244] _cell_length_b [8.0187] _cell_length_c [11.1143] _ce...
0.801
0.037
0.2762
0.0429
MP
Ba2Sc2O5
data_[Ba8Sc8O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1973] _cell_length_b [8.6364] _cell_length_c [8.4273] _cel...
3.425
0.09
0.5799
0.0857
MP
Ta2CuO6
data_[Ta8Cu4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [7.5465] _cell_length_b [7.5659] _cell_length_c [7.6078] _cel...
0.036
0.039
0.0291
0.0447
MP
MgTiSiO5
data_[Mg2Ti2Si2O10] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1950] _cell_length_b [5.4311...
2.893
0.069
0.5396
0.0698
MP
Ag6Te4W3O20
data_[Ag24Te16W12O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [30.2894] _cell_length_b [6....
2.468
0.045
0.5026
0.0501
MP
Ca5Dy3Ti5Mn3O24
data_[Ca5Dy3Ti5Mn3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...
0.565
0.02
0.222
0.0264
MP
Na6Cd(SnS3)4
data_[Na12Cd2Sn8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5614] _cell_length_b [11...
1.295
0.018
0.364
0.0243
MP
Ga5(PS)3
data_[Ga5P3S3] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8312] _cell_length_b [11.4768] _cell_length_c [5.5011] _cell_...
1.343
0.006
0.3712
0.0101
MP
Tl2SnHgSe4
data_[Tl4Sn2Hg2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.2622] _cell_length_b [8....
0.57
0.003
0.2233
0.0058
MP
Ba8Sn4S15
data_[Ba64Sn32S120] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [29.1310] _cell_length_b [8.6696] _cell_length_c [25.747...
2.055
0.0
0.4612
0.0
MP
BaAl2O6
data_[Ba8Al16O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.5685] _cell_length_b [11.3971] _cell_length_c [13.0184] _...
0.731
0.35
0.2612
0.2325
MP
Na2Sr3P4
data_[Na8Sr12P16] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0113] _cell_length_b [7.3755] _cell_length_c [17.2648] ...
0.932
0.0
0.3022
0.0
MP
Li2VP2O7
data_[Li4V2P4O14] 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 [P-1] _cell_length_a [5.0396] _cell_length_b [6.9701] _...
3.14
0.036
0.5591
0.042
MP
Li2V(PO4)2
data_[Li4V2P4O16] 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_1] _cell_length_a [5.0467] _cell_length_b [8.3425] ...
1.487
0.044
0.3919
0.0492
MP
LiCoCSO7
data_[Li2Co2C2S2O14] 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 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 [P2_1] _cell_length_a [...
0.696
0.062
0.2534
0.0643
MP
FeBN3O3F4
data_[Fe4B4N12O12F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...
1.989
0.438
0.4539
0.2708
MP
Li2Fe(SiO3)2
data_[Li12Fe6Si12O36] 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 [Pmn2_1] _cell_length_a [10.2843] _cell_length_b ...
2.624
0.088
0.5168
0.0842
MP
Ba9Sc2(SiO4)6
data_[Ba27Sc6Si18O72] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.9998] _cell_length_b [9.9...
4.342
0.007
0.638
0.0115
MP
BaLi2Mg(PO4)2
data_[Ba1Li2Mg1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [...
5.638
0.009
0.7033
0.014
MP
NaFeP2(O3F)2
data_[Na4Fe4P8O24F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...
1.864
0.0
0.4397
0.0
MP
NaV3H6(SO7)2
data_[Na3V9H18S6O42] 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 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 [R-3m] _cell_length_a [7...
2.147
0.0
0.4709
0.0
MP
LiFeP2O7
data_[Li4Fe4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.1433] _cell_length_b [5.1613] ...
2.491
0.045
0.5047
0.0501
MP
Pb2O3
data_[Pb4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.5739] _cell_length_b [7.4245] _cell_length_c [5.7704] _cell_angle_alpha [90.0000] _cell_a...
0.135
0.087
0.0808
0.0835
MP
BaZnTeCl2O3
data_[Ba8Zn8Te8Cl16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_lengt...
3.793
0.003
0.6047
0.0058
MP
BaNb4(FeO7)2
data_[Ba4Nb16Fe8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7735] _cell_length_b [11...
0.494
0.161
0.2034
0.133
MP
KCd6H4C12ClO26
data_[K1Cd6H4C12Cl1O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...
2.816
0.268
0.5333
0.1928
MP
SNF
data_[S18N18F18] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.5242] _cell_length_b [10.5242] _cell_length_c [9.8884] _cell...
4.044
0.238
0.6204
0.177
MP
Co(C2O3)2
data_[Co4C16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [13.5364] _cell_length_b [6.9522] _cell_length_c [7.1795] _cel...
0.54
0.979
0.2156
0.4486
MP
Ca5Si2C2O13
data_[Ca20Si8C8O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 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 [7.6287] _cell_length_b [10....
4.905
0.005
0.6683
0.0088
MP
InBN2
data_[In2B2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4586] _cell_length_b [3.4586] _cell_length_c [9.8899] _ce...
1.775
0.321
0.4291
0.2189
MP
NaMoAsO6
data_[Na8Mo8As8O48] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [15.0496] _cell_length_b [6...
2.699
0.0
0.5233
0.0
MP
K3GaSe3
data_[K12Ga4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1775] _cell_length_b [13.1929] _cell_length_c [10.6619]...
2.444
0.0
0.5003
0.0
MP
Li8HfO6
data_[Li16Hf2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [5.7235] _cell_length_b [5.7235] _cell_length_c [10.9114] ...
3.9
0.063
0.6115
0.0651
MP
Li7Mn16O32
data_[Li7Mn16O32] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.3900] _cell_length_b [8.5467] _cell_length_c [10.1748] _cel...
0.292
0.019
0.142
0.0254
MP
K2SbPO6
data_[K8Sb4P4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5766] _cell_length_b [5.9860] ...
2.634
0.0
0.5177
0.0
MP
Ni(BiO3)2
data_[Ni2Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.9209] _cell_length_b [4.9209] _cell_length_c [9.8921] ...
0.133
0.0
0.0799
0.0
MP
Li3Cr4FeO8
data_[Li6Cr8Fe2O16] 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 [C2/m] _cell_length_a [10.6223] _cell_length_b [5.9...
1.179
0.111
0.3457
0.1005
MP
Mg4(MoO4)3
data_[Mg16Mo12O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.2408] _cell_length_b [10.7440] _cell_length_c [17.3515] ...
1.351
0.053
0.3724
0.0569
MP
RbTb2Cl7
data_[Rb4Tb8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.5801] _cell_length_b [7.0257] _cell_length_c [12.7338] ...
4.665
0.0
0.6558
0.0
MP
CsNaSi2O5
data_[Cs8Na8Si16O40] 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 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 [17.3985] _cell_length_b [...
4.727
0.0
0.6591
0.0
MP
KLaTiO4
data_[K4La4Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [13.6146] _cell_length_b [5.465...
2.347
0.0
0.4911
0.0
MP
SiP2
data_[Si8P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [10.2914] _cell_length_b [15.9649] _cell_length_c [3.4489] _cell_angle_alpha [90.0000] _cell_...
1.426
0.0
0.3833
0.0
MP
Gd2Zr2O7
data_[Gd8Zr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2753] _cell_length_b [7.6574] _cell_length_c [10.7108] _ce...
1.069
0.182
0.3271
0.1456
MP
Na2Fe2F7
data_[Na8Fe8F28] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.3757] _cell_length_b [10.7243] _cell_length_c [7.6751] _ce...
1.683
0.013
0.4177
0.0188
MP
RbP(HO2)2
data_[Rb8P8H16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [P2_1/c] _cell_length_a [9.6727] _cell_length_b [6.327...
5.123
0.003
0.6792
0.0058
MP
LiCoGeO4
data_[Li2Co2Ge2O8] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.1182] _cell_length_b [5.7161]...
1.636
0.086
0.4117
0.0827
MP
CaMg2MnFe2(P2O13)2
data_[Ca2Mg4Mn2Fe4P8O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...
0.399
0.432
0.1763
0.2684
MP
RbSm2Br5
data_[Rb4Sm8Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.2725] _cell_length_b [7.3085] _cell_length_c [14.1713...
0.634
0.102
0.239
0.0943
MP
VP2O7
data_[V4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/c] _cell_length_a [15.5758] _cell_length_b [4.3274] _cell_length_c [9.8825] _cell_a...
2.77
0.041
0.5294
0.0465
MP
Sr3MgPtO6
data_[Sr18Mg6Pt6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.7371] _cell_length_b [9.7...
2.684
0.0
0.522
0.0
MP
KDy(PO3)4
data_[K4Dy4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 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 [7.9767] _cell_length_b [12.6322...
5.277
0.008
0.6867
0.0128
MP
K4BaU3O12
data_[K12Ba3U9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.4590] _cell_length_b [12.459...
2.07
0.015
0.4628
0.021
MP
ReSb(OF4)2
data_[Re4Sb4O8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7621] _cell_length_b [10.4...
3.77
0.0
0.6033
0.0
MP
LiZnFeO3
data_[Li2Zn2Fe2O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0134] _cell_length_b [4.197...
1.714
0.071
0.4216
0.0714
MP
LuBr3O8
data_[Lu4Br12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8138] _cell_length_b [14.0650] _cell_length_c [9.9802] ...
0.105
0.375
0.0668
0.2438
MP
Nd(PO5)2
data_[Nd4P8O40] 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 [Pnna] _cell_length_a [10.8491] _cell_length_b [12.8667] _cell_length_c [6.8825] _cel...
0.145
0.404
0.0853
0.2565