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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
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5
norm_Bandgap (eV)
stringlengths
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norm_Energy Above Hull (eV)
stringlengths
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6
MP
KMn4O8
data_[K1Mn4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8157] _cell_length_b [5.4422] _cell_length_c [7.1622] _cell_ang...
0.018
0.234
0.0168
0.1749
MP
CdSiP2
data_[Cd4Si4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7317] _cell_length_b [5.7317] _cell_length_c [10.5774] _ce...
1.426
0.0
0.3833
0.0
MP
H9C2(N3O2)3
data_[H18C4N18O12] 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 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 [8.1536] _cell_length_b [8.4974] _...
2.256
0.594
0.4821
0.3307
MP
LuInO6
data_[Lu4In4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3149] _cell_length_b [7.4138] _cell_length_c [7.3861] _ce...
1.19
0.628
0.3474
0.3426
MP
Cs2Ti(CuSe2)2
data_[Cs4Ti2Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.9135] _cell_length_b ...
1.364
0.0
0.3743
0.0
MP
Ag3CS(NO2)3
data_[Ag6C2S2N6O12] 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 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 [P-1] _cell_length_a [6.5...
2.103
0.557
0.4663
0.3173
MP
InBiO3
data_[In1Bi1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1728] _cell_length_b [4.1728] _cell_length_c [4.1728] _cel...
0.045
0.496
0.0347
0.2942
MP
CaLaGa3O7
data_[Ca4La4Ga12O28] 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 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.2474] _cell_length_b [11...
3.268
0.002
0.5687
0.0042
MP
Nd4Te3N2
data_[Nd16Te12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4304] _cell_length_b [11.7803] _cell_length_c [11.4320] _...
0.914
0.0
0.2988
0.0
MP
AlSiTe3
data_[Al2Si2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.9128] _cell_length_b [6.9128] _cell_length_c [7.6841] _c...
1.25
0.0
0.357
0.0
MP
Al3P3C4NO13
data_[Al12P12C16N4O52] 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 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 [P2_12_12] _cell_lengt...
0.723
0.47
0.2594
0.2839
MP
Li5CrS4
data_[Li10Cr2S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7358] _cell_length_b [6.7714] _cell_length_c [13.0905] _ce...
0.998
0.098
0.3145
0.0914
MP
Ba2Nd2Si4O13
data_[Ba4Nd4Si8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 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 [6.7246] _cell_length_b [9.031...
5.046
0.0
0.6754
0.0
MP
Mn3(O2F)2
data_[Mn6O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P1] _cell_length_a [4.6327] _cell_length_b [5.5627] _cell_length_c [7.6102] _cell_ang...
0.053
0.093
0.0394
0.0879
MP
GdTiClO3
data_[Gd4Ti4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8160] _cell_length_b [3.94...
2.99
0.0
0.5474
0.0
MP
Li3Zr4(PO4)6
data_[Li3Zr4P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9468] _cell_length_b [9.0150] ...
0.047
0.057
0.0359
0.0602
MP
Mn8HO16
data_[Mn16H2O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [9.9342] _cell_length_b [5.9160] _cell_length_c [14.0950] _cell_...
0.283
0.027
0.1389
0.0335
MP
Na2Si2Se5
data_[Na16Si16Se40] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [13.4380] _cell_length_b [13.5873] _cell_length_c [11.113...
2.668
0.0
0.5206
0.0
MP
PH6NO2
data_[P4H24N4O8] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.6304] _cell_length_b [11.6051] _...
5.068
0.033
0.6765
0.0392
MP
CsSm(PO3)4
data_[Cs12Sm12P48O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.3021] _cell_length_b [21....
5.602
0.0
0.7017
0.0
MP
UF6
data_[U4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.1969] _cell_length_b [9.2524] _cell_length_c [5.3434] _cell_angle_alpha [90.0000] _cell_ang...
2.794
0.0
0.5314
0.0
MP
K5In(MoO4)4
data_[K20In4Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 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 [14.9208] _cell_length_b [12....
3.445
0.0
0.5814
0.0
MP
Fe2OF3
data_[Fe20O10F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [15.6131] _cell_length_b [6.9558] _cell_length_c [6.7340] _ce...
1.467
0.07
0.3891
0.0706
MP
C
data_[C100] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.1234] _cell_length_b [10.2484] _cell_length_c [10.9033] _cell_angle_alpha [91.1106] _cell_angle_beta [94.8541] _cell_angle...
0.072
0.935
0.05
0.4368
MP
K6InTe4Cl
data_[K12In2Te8Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [11.4904] _cell_length_b [1...
1.95
0.0
0.4496
0.0
MP
NaAg(CO2)2
data_[Na2Ag2C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [3.5555] _cell_length_b [5.3161] _...
2.505
0.136
0.506
0.1172
MP
LiTbF2
data_[Li8Tb8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.4693] _cell_length_b [6.4693] _cell_length_c [12.9209]...
0.158
0.503
0.0909
0.2969
MP
Li2V3SbO8
data_[Li6V9Sb3O24] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0390] _cell_length_b [6.0390...
1.348
0.0
0.3719
0.0
MP
Cs3KZr2(Si3O10)2
data_[Cs6K2Zr4Si12O40] 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 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_...
0.983
0.125
0.3118
0.11
MP
FeSbO4
data_[Fe2Sb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [I-4m2] _cell_length_a [3.9397] _cell_length_b [3.9397] _cell_length_c [9.9736] _cel...
1.427
0.029
0.3834
0.0354
MP
Mg2V2O7
data_[Mg8V8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7197] _cell_length_b [8.5317] _cell_length_c [9.6171] _cel...
3.14
0.001
0.5591
0.0024
MP
Li2V3WO8
data_[Li6V9W3O24] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0394] _cell_length_b [6.0394] ...
1.522
0.001
0.3967
0.0024
MP
Li6Mn3CoO10
data_[Li6Mn3Co1O10] 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 [P1] _cell_length_a [5.0285] _cell_length_b [5.8270...
0.956
0.03
0.3068
0.0364
MP
TeH14C3S3(N3F2)2
data_[Te4H56C12S12N24F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...
2.239
0.098
0.4804
0.0914
MP
Li3(CoO2)4
data_[Li6Co8O16] 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 [P1] _cell_length_a [5.7420] _cell_length_b [5.8853] _cell_length_c [10.0196] _cell...
0.482
0.068
0.2001
0.069
MP
Y6O5F8
data_[Y24O20F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [5.4874] _cell_length_b [5.6138] _cell_length_c [33.5370] _ce...
5.174
0.0
0.6817
0.0
MP
Mn23FeO32
data_[Mn23Fe1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [6.3325] _cell_length_b [10.4861] _cell_length_c [10.4975] _c...
0.657
0.014
0.2444
0.0199
MP
Ba5Zn2B4(O6F)2
data_[Ba20Zn8B16O48F8] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...
3.639
0.011
0.5946
0.0164
MP
LiPH4CO3
data_[Li4P4H16C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P2_1/c] _cell_length_a ...
5.61
0.014
0.7021
0.0199
MP
Li5FeO3F
data_[Li10Fe2O6F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.4718] _cell_length_b [6.6405] ...
2.471
0.273
0.5029
0.1953
MP
Fe3O4
data_[Fe12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [9.9933] _cell_length_b [2.9332] _cell_length_c [9.8682] _cell_angle_alpha [90.0000] _cell_ang...
0.325
0.13
0.1531
0.1133
MP
Pr4FeS7
data_[Pr8Fe2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.9291] _cell_length_b [6.9976] _cell_length_c [9.9496] _cel...
0.319
0.168
0.1511
0.1372
MP
H6Os5Pt(CO)16
data_[H24Os20Pt4C64O64] 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 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...
1.853
0.233
0.4384
0.1743
MP
Co(C2N3)3
data_[Co4C24N36] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1631] _cell_length_b [12.8479] _cell_length_c [12.1121] _ce...
0.529
0.379
0.2128
0.2456
MP
Ba3N2
data_[Ba48N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [13.1823] _cell_length_b [13.1823] _cell_length_c [13.1823] _cell_angle_alpha [90.0000] _cel...
0.098
0.114
0.0634
0.1026
MP
Sr2LaI7
data_[Sr8La4I28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.3923] _cell_length_b [14.8028] _cell_length_c [15.2873] _c...
2.812
0.077
0.5329
0.076
MP
MnBPbO4
data_[Mn4B4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8144] _cell_length_b [6.0765...
0.911
0.0
0.2982
0.0
MP
Pb2WO5
data_[Pb8W4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4208] _cell_length_b [5.9620] _cell_length_c [7.5424] _cell...
3.089
0.033
0.5552
0.0392
MP
Na2Al3Si3HNO12
data_[Na8Al12Si12H4N4O48] 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 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...
0.186
0.741
0.1026
0.3799
MP
ZrH16C5N2O3F4
data_[Zr8H128C40N16O24F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group...
3.716
0.135
0.5997
0.1166
MP
AgH3CN3O4
data_[Ag8H24C8N24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [P2_1/c] _cell_length_a...
0.828
0.455
0.2817
0.2778
MP
K2TiF6
data_[K2Ti1F6] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8300] _cell_length_b [5.8300] _cell_length_c [4.7553] _cell_...
4.735
0.0
0.6595
0.0
MP
Y2HgRu
data_[Y4Hg2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.4560] _cell_length_b [12.2875] _cell_length_c [16.9505] _c...
0.191
2.316
0.1046
0.704
MP
CrCuO4
data_[Cr4Cu4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4832] _cell_length_b [9.0142] _cell_length_c [5.9575] _cel...
0.16
0.041
0.0918
0.0465
MP
Y(PO3)3
data_[Y2P6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.8581] _cell_length_b [7.7319] _cell_length_c [8.2715] _cell_angl...
0.827
0.481
0.2815
0.2883
MP
Ga2TeSe2
data_[Ga8Te4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [7.4350] _cell_length_b [7.4350] _cell_length_c [10.9956] ...
1.614
0.0
0.4089
0.0
MP
K3Zr2NF12
data_[K12Zr8N4F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9255] _cell_length_b [8.2025...
5.168
0.179
0.6814
0.1438
MP
Li4FeO4
data_[Li8Fe2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2344] _cell_length_b [5.2733] _cell_length_c [7.2436] _cell_...
0.304
0.069
0.1461
0.0698
MP
RbSbSe2
data_[Rb4Sb4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9165] _cell_length_b [6.9180] _cell_length_c [12.8821] _ce...
1.538
0.0
0.3988
0.0
MP
Li6PClO5
data_[Li24P4Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3378] _cell_length_b [8.33...
5.241
0.007
0.6849
0.0115
MP
Cs2TlGaBr6
data_[Cs8Tl4Ga4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5453] _cell_length_b [...
1.746
0.071
0.4256
0.0714
MP
Sb3(BrF8)2
data_[Sb12Br8F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6641] _cell_length_b [7.8623] _cell_length_c [14.8122] _...
0.063
0.0
0.0451
0.0
MP
K4Ti3Mn(PO4)6
data_[K8Ti6Mn2P12O48] 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 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a ...
1.257
0.07
0.3581
0.0706
MP
RbTaPS6
data_[Rb16Ta16P16S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 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_1/c] _cell_length_a [14.4588] _cell_length_b [...
1.746
0.0
0.4256
0.0
MP
Er3TaO7
data_[Er12Ta4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.5226] _cell_length_b [7.3477] _cell_length_c [7.5109] _c...
3.492
0.036
0.5846
0.042
MP
Ca10Si5(ClO10)2
data_[Ca40Si20Cl8O80] 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 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 [7.7290] _cell_length_b [18...
0.548
0.06
0.2177
0.0626
MP
LiCa9Mg(PO4)7
data_[Li4Ca36Mg4P28O112] 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 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 [P1] _cell_length_...
4.706
0.033
0.658
0.0392
MP
Ho4Mo4O11
data_[Ho16Mo16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [10.7753] _cell_length_b [15.9878] _cell_length_c [5.7166] ...
0.495
0.196
0.2037
0.1537
MP
Ta6Mn2Zn3O20
data_[Ta6Mn2Zn3O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.2399] _cell_length_b [7.2841...
2.138
0.051
0.47
0.0552
MP
LiV3O5F
data_[Li2V6O10F2] 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 [P1] _cell_length_a [5.0947] _cell_length_b [5.5198] _c...
0.985
0.085
0.3121
0.082
MP
RbSrP3(HO2)6
data_[Rb4Sr4P12H24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 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 [Pnma] _cell_length_a...
5.519
0.027
0.698
0.0335
MP
Ca3P2
data_[Ca3P2] 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 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3100] _cell_length_b [5.3100] _cell_length_c [5.3100] _cell_angle_alpha [90.0000] _cell_an...
0.355
0.146
0.1628
0.1236
MP
CdBiIO2
data_[Cd2Bi2I2O4] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.0244] _cell_length_b [4.0244]...
1.256
0.032
0.3579
0.0383
MP
Sc2HgOs
data_[Sc4Hg2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8138] _cell_length_b [13.8988] _cell_length_c [16.6907] ...
0.051
2.57
0.0383
0.7384
MP
Li6Mn2C4SO16
data_[Li48Mn16C32S8O128] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length...
4.075
0.051
0.6223
0.0552
MP
Li3BiB4O9
data_[Li6Bi2B8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7158] _cell_length_b [8.67...
3.962
0.061
0.6154
0.0635
MP
HS3N
data_[H16S48N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.5372] _cell_length_b [13.1390] _cell_length_c [14.6222] _cel...
2.953
0.176
0.5445
0.142
MP
Cs3Ti2Cl9
data_[Cs6Ti4Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.5251] _cell_length_b [7.5251] _cell_length_c [18.121...
0.218
0.0
0.1152
0.0
MP
KSnBr3
data_[K4Sn4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6512] _cell_length_b [4.5193] _cell_length_c [16.2805] _ce...
2.268
0.012
0.4833
0.0176
MP
K2MgH4
data_[K4Mg2H8] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0391] _cell_length_b [4.0391] _cell_length_c [13.6850] _cel...
3.438
0.0
0.5809
0.0
MP
Ba3MoO6
data_[Ba12Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9779] _cell_length_b [8.9779] _cell_length_c [8.9779] _c...
2.226
0.049
0.4791
0.0535
MP
CaLaI5
data_[Ca4La4I20] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4755] _cell_length_b [14.9101] _cell_length_c [18.3099] _c...
2.188
0.025
0.4752
0.0315
MP
Na4Si2PbSe6
data_[Na8Si4Pb2Se12] 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 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.1447] _cell_length_b [12.3...
2.09
0.0
0.4649
0.0
MP
PHOF2
data_[P8H8O8F16] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.0066] _cell_length_b [6.4945] _c...
7.051
0.0
0.7601
0.0
MP
TaInO4
data_[Ta2In2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [4.8889] _cell_length_b [5.8819] _cell_length_c [5.2277] _cell...
3.573
0.0
0.5902
0.0
MP
Ca2BN2F
data_[Ca8B4N8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2414] _cell_length_b [3.6784] _...
2.926
0.0
0.5423
0.0
MP
Li4Fe2O5
data_[Li16Fe8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7636] _cell_length_b [5.5910] _cell_length_c [12.0972] ...
1.416
0.074
0.3819
0.0737
MP
HfP2(H3O5)2
data_[Hf2P4H12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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] _cell_length_a [5.4137] _cell_length_b [6.6364]...
5.237
0.025
0.6848
0.0315
MP
Li5Fe3(NiO5)2
data_[Li5Fe3Ni2O10] 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 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 [5.0948] _cell_length_b [5.168...
0.211
0.045
0.1125
0.0501
MP
Hf2ZnMo
data_[Hf4Zn2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4702] _cell_length_b [11.6241] _cell_length_c [15.7096] ...
0.385
3.593
0.1721
0.8532
MP
BaMgO2
data_[Ba3Mg3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.9754] _cell_length_b [5.9754] _cell_length_c [6.8385] _ce...
3.16
0.038
0.5606
0.0438
MP
Tb5RhBr9
data_[Tb80Rh16Br144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [12.9980] _cell_length_b [12.9980] _cell_length_c [46....
0.452
0.0
0.1918
0.0
MP
Ba2LiAl(CN2)4
data_[Ba8Li4Al4C16N32] 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 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_l...
4.128
0.0
0.6255
0.0
MP
CuTeSCl
data_[Cu4Te4S4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8493] _cell_length_b [4.9...
1.22
0.08
0.3523
0.0783
MP
Zr3GeO8
data_[Zr6Ge2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.0727] _cell_length_b [5.0727] _cell_length_c [10.6306] _c...
3.902
0.014
0.6117
0.0199
MP
Sr16V12O39
data_[Sr16V12O39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.8598] _cell_length_b [8.7828] _cell_length_c [14.4209] _cell...
0.696
0.0
0.2534
0.0
MP
Ca2SiO4
data_[Ca8Si4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5757] _cell_length_b [6.8156] _cell_length_c [10.5229] _...
4.678
0.035
0.6565
0.0411
MP
LiVPO5
data_[Li2V2P2O10] 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 [5.4915] _cell_length_b [6.0090] _...
1.38
0.061
0.3766
0.0635
MP
Na3OsN2
data_[Na12Os4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7335] _cell_length_b [8.7716] _cell_length_c [9.0922] _c...
0.678
0.0
0.2493
0.0
MP
BaHf(PO4)2
data_[Ba2Hf2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6865] _cell_length_b [5.3466...
4.927
0.0
0.6695
0.0