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mpdb-2prop_clean

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Database
stringclasses
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
UAgIO6
data_[U16Ag16I16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.3681] _cell_length_b [8....
1.289
0.035
0.363
0.0411
MP
Nb4Ag2O11
data_[Nb16Ag8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.0175] _cell_length_b [6.2395] _cell_length_c [13.0797] _ce...
2.176
0.03
0.4739
0.0364
MP
OsC4(ClO2)2
data_[Os2C8Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 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 [6.0894] _cell_length_b [6.0...
2.342
0.114
0.4906
0.1026
MP
Al2CoO4
data_[Al12Co6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.7836] _cell_length_b [5.7836] _cell_length_c [14.1966] _c...
2.275
0.037
0.484
0.0429
MP
Ba2Er2Zn8O13
data_[Ba4Er4Zn16O26] 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 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.1444] _cell_length_b [6.39...
1.392
0.053
0.3784
0.0569
MP
Rb3AsSe4
data_[Rb12As4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.8428] _cell_length_b [11.5146] _cell_length_c [10.4273]...
1.314
0.0
0.3668
0.0
MP
Sr2SnSe3F2
data_[Sr8Sn4Se12F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1984] _cell_length_b [19.7...
1.448
0.011
0.3864
0.0164
MP
Hg3Bi2(SCl4)2
data_[Hg6Bi4S4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2897] _cell_length_b [7.5...
2.781
0.0
0.5303
0.0
MP
Na3TlO2
data_[Na12Tl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.6528] _cell_length_b [6.8195] _cell_length_c [5.4119] _ce...
1.847
0.0
0.4377
0.0
MP
Sr3TiN3
data_[Sr6Ti2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.8679] _cell_length_b [7.8679] _cell_length_c [5.4014] _ce...
0.094
0.148
0.0614
0.1249
MP
YAgSe2
data_[Y2Ag2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7192] _cell_length_b [5.7234] _cell_length_c [7.2956] _cell_a...
0.397
0.041
0.1757
0.0465
MP
MgB2H13N3
data_[Mg4B8H52N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0936] _cell_length_b [9.035...
4.999
0.043
0.6731
0.0483
MP
RbBi2Br7
data_[Rb2Bi4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.8196] _cell_length_b [9.8490] _cell_length_c [10.7038] _c...
2.861
0.019
0.537
0.0254
MP
ZnH2(SO4)2
data_[Zn2H4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9761] _cell_length_b [8.3772...
4.661
0.0
0.6556
0.0
MP
AlV2O4
data_[Al8V16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4585] _cell_length_b [5.9263] _cell_length_c [10.1898] _ce...
0.036
0.03
0.0291
0.0364
MP
Rb2Mn2(SO4)3
data_[Rb8Mn8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.3575] _cell_length_b [10....
4.639
0.0
0.6544
0.0
MP
Nd3GdAl4O12
data_[Nd3Gd1Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.3242] _cell_length_b [7.5490...
2.912
0.006
0.5412
0.0101
MP
Si2H6S
data_[Si16H48S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.4802] _cell_length_b [15.4937] _cell_length_c [9.2188] _cel...
4.598
0.0
0.6522
0.0
MP
CrCo4SbO8
data_[Cr2Co8Sb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5326] _cell_length_b [6.0...
0.916
0.01
0.2992
0.0152
MP
K3PSe16
data_[K24P8Se128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length_a [16.8147] _cell_length_b [16.8147] _cell_length_c [16.8147] _...
1.116
0.249
0.3352
0.1829
MP
CrFeO3
data_[Cr16Fe16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.9572] _cell_length_b [9.9660] _cell_length_c [10.0037] _ce...
0.426
0.399
0.1843
0.2543
MP
TiNi3Sn2(PO4)6
data_[Ti3Ni9Sn6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 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 [R3] _cell_length_a ...
1.91
0.087
0.445
0.0835
MP
KP4(CO2)4
data_[K4P16C16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.8523] _cell_length_b [8.85...
0.001
1.661
0.0017
0.5985
MP
Li2VCrO4
data_[Li4V2Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9188] _cell_length_b [2.9677]...
0.983
0.002
0.3118
0.0042
MP
Li9Mn2Co5O16
data_[Li9Mn2Co5O16] 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 [P-1] _cell_length_a [5.0052] _cell_length_b [5.813...
0.018
0.082
0.0168
0.0798
MP
Na2V(PO4)2
data_[Na8V4P8O32] 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 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 [7.8232] _cell_length_b [13.625...
2.607
0.009
0.5153
0.014
MP
Ba5Os3ClO15
data_[Ba10Os6Cl2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [11.1155] _cell_length_b [...
0.609
0.0
0.233
0.0
MP
Ba3As14
data_[Ba6As28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9379] _cell_length_b [13.9500] _cell_length_c [12.4796] _cell_angle_alpha [90.0000] _c...
1.263
0.0
0.359
0.0
MP
K4Na2H18Pd(IO10)2
data_[K4Na2H18Pd1I2O20] 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 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...
1.759
0.0
0.4272
0.0
MP
Li3CrBO5
data_[Li12Cr4B4O20] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [4.8660] _cell_length_b [16....
2.03
0.105
0.4584
0.0964
MP
HoBi2BrO4
data_[Ho1Bi2Br1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9055] _cell_length_b [3.9...
1.366
0.0
0.3746
0.0
MP
Li5Mn2CoO8
data_[Li10Mn4Co2O16] 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 [P-1] _cell_length_a [2.8931] _cell_length_b [9.79...
0.456
0.06
0.1929
0.0626
MP
HgHC3NCl3
data_[Hg8H8C24N8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...
0.731
0.849
0.2612
0.4125
MP
Na2LaCeTi4O12
data_[Na4La2Ce2Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a...
0.02
0.006
0.0183
0.0101
MP
Ta2Co4O9
data_[Ta8Co16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [14.5642] _cell_length_b [8.9423] _cell_length_c [5.1983] _c...
1.981
0.023
0.453
0.0295
MP
TmCl3
data_[Tm6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.6579] _cell_length_b [6.6579] _cell_length_c [18.0434] _cell_angle_alpha [90.0000] _cell...
4.918
0.0
0.669
0.0
MP
LiNiPO4
data_[Li4Ni4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.5600] _cell_length_b [5.7896...
3.218
0.079
0.565
0.0775
MP
BeAlH5
data_[Be4Al4H20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.0235] _cell_length_b [7.1194] _cell_length_c [6.3070] _cel...
3.601
0.023
0.5921
0.0295
MP
AlAsO4
data_[Al2As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.1702] _cell_length_b [5.1702] _cell_length_c [7.6275] _cell_...
4.263
0.013
0.6334
0.0188
MP
NdF3
data_[Nd6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [7.0850] _cell_length_b [7.0850] _cell_length_c [7.2773] _cell_angle_alpha [90.0000] _cell_...
7.803
0.001
0.7861
0.0024
MP
Sr2LiReN4
data_[Sr4Li2Re2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2055] _cell_length_b [5.9...
1.81
0.0
0.4333
0.0
MP
Pb3BrO3
data_[Pb12Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.9445] _cell_length_b [7.1059] _cell_length_c [16.4286] ...
0.628
0.2
0.2375
0.156
MP
ZrAsIr
data_[Zr4As4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1709] _cell_length_b [6.1709] _cell_length_c [6.1709] _c...
0.269
0.0
0.134
0.0
MP
Pr5(Mo16O27)2
data_[Pr10Mo64O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1720] _cell_length_b [9.4249] _cell_length_c [25.244...
0.796
0.249
0.2751
0.1829
MP
Rb2Mo(OF2)2
data_[Rb8Mo4O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [7.2045] _cell_length_b [14.679...
3.484
0.0
0.5841
0.0
MP
K2Ge2S5
data_[K16Ge16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.5548] _cell_length_b [15.5916] _cell_length_c [8.9481] _c...
2.327
0.0
0.4891
0.0
MP
CaV2P2O9
data_[Ca4V8P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [Pnma] _cell_length_a [14.3639] _cell_length_b [6.5440]...
1.502
0.0
0.3939
0.0
MP
Na5NpO6
data_[Na10Np2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8748] _cell_length_b [10.1118] _cell_length_c [5.8198] _c...
1.403
0.0
0.38
0.0
MP
NaSbO3
data_[Na6Sb6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1053] _cell_length_b [8.1645] _cell_length_c [8.2476] _cell...
2.239
0.066
0.4804
0.0675
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 [C2/m] _cell_length_a [10.4387] _cell_length_b [6.0071] _cell_length_c [6.1217] _cell_angle_alpha [90.0000] _cell_...
0.032
0.076
0.0266
0.0752
MP
SrLaCoO4
data_[Sr4La4Co4O16] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4334] _cell_length_b [12.6...
0.699
0.024
0.2541
0.0305
MP
U(OF)2
data_[U3O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2457] _cell_length_b [4.2457] _cell_length_c [16.9024] _cell_an...
2.104
0.0
0.4664
0.0
MP
Bi26Mo10O69
data_[Bi26Mo10O69] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9397] _cell_length_b [11.9647] _cell_length_c [25.3218] _c...
1.554
0.191
0.401
0.1509
MP
SmGa6
data_[Sm2Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [17.8515] _cell_length_b [17.8515] _cell_length_c [13.1068] _cell_angle_alpha [90.0000] _...
0.112
1.716
0.0702
0.6085
MP
K3B(SO4)3
data_[K24B8S24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [7.2133] _cell_length_b [14.6054]...
5.292
0.0
0.6874
0.0
MP
SnH6CI3N
data_[Sn4H24C4I12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 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 [P1] _cell_length_a [9.0...
1.354
0.035
0.3728
0.0411
MP
KAcTe2
data_[K4Ac4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2187] _cell_length_b [8.2187] _cell_length_c [8.2187] _cel...
0.862
0.0
0.2886
0.0
MP
TcSO6F
data_[Tc4S4O24F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 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 [P2_1/c] _cell_length_a [7.3176] _cell_length_b [8.3495...
2.721
0.0
0.5252
0.0
MP
Li2CrO2
data_[Li4Cr2O4] 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 [P2_1/m] _cell_length_a [5.4897] _cell_length_b [2.9633] _cell_length_c [6.2928] _ce...
2.509
0.086
0.5064
0.0827
MP
PSN(Cl2O)2
data_[P24S24N24Cl96O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...
3.998
0.136
0.6176
0.1172
MP
LiMnPO4F
data_[Li8Mn8P8O32F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a...
1.147
0.32
0.3404
0.2184
MP
KTa5O13
data_[K4Ta20O52] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.7322] _cell_length_b [10.8530] _cell_length_c [17.0245] _ce...
3.199
0.0
0.5635
0.0
MP
Li3Fe2OF5
data_[Li6Fe4O2F10] 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 [P1] _cell_length_a [5.2614] _cell_length_b [5.2661] ...
2.871
0.096
0.5378
0.09
MP
Li7Mn4(P2O7)4
data_[Li14Mn8P16O56] 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 [P-1] _cell_length_a [9.8678] _cell_length_b [9.892...
0.287
0.012
0.1403
0.0176
MP
Dy3Fe5O12
data_[Dy24Fe40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.5373] _cell_length_b [12.5373] _cell_length_c [12.5373...
1.903
0.022
0.4442
0.0285
MP
Ba2NbRhO6
data_[Ba8Nb4Rh4O24] 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 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2148] _cell_length_b [8.2...
0.889
0.0
0.2939
0.0
MP
LiNi2(PO4)3
data_[Li4Ni8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5644] _cell_length_b [8.8...
0.013
0.14
0.013
0.1198
MP
BaI2
data_[Ba4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0237] _cell_length_b [5.4193] _cell_length_c [10.8434] _cell_angle_alpha [90.0000] _cell_an...
3.453
0.0
0.5819
0.0
MP
Hg3(SCl)2
data_[Hg96S64Cl64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [18.4760] _cell_length_b [18.4760] _cell_length_c [18.4760...
1.793
0.006
0.4313
0.0101
MP
LiMn4(PO4)3
data_[Li4Mn16P12O48] 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 [Pm] _cell_length_a [9.3128] _cell_length_b [6.6911...
2.867
0.059
0.5375
0.0618
MP
Ta2Se17Br12
data_[Ta4Se34Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [12.3180] _cell_length_b [14.1584] _cell_length_c [14.1734]...
1.396
0.0
0.379
0.0
MP
Li2MnP2O7
data_[Li4Mn2P4O14] 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 [P1] _cell_length_a [5.1156] _cell_length_b [7.1044] ...
3.987
0.018
0.617
0.0243
MP
K5SnSb3
data_[K20Sn4Sb12] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9608] _cell_length_b [8.8843] _cell_length_c [19.0112] ...
0.7
0.002
0.2543
0.0042
MP
DyAlO3
data_[Dy6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.3097] _cell_length_b [5.3097] _cell_length_c [12.7382] _ce...
5.166
0.041
0.6813
0.0465
MP
Li5MnV3O8
data_[Li20Mn4V12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_332] _cell_length_a [8.6530] _cell_length_b [8....
1.794
0.064
0.4314
0.0659
MP
LiLa2SbO6
data_[Li2La4Sb2O12] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6588] _cell_length_b [5....
3.973
0.003
0.6161
0.0058
MP
Cu3Mo2(HO5)2
data_[Cu3Mo2H2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4027] _cell_length_b [5.6863]...
0.2
0.03
0.1082
0.0364
MP
Rb2S3
data_[Rb8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.5619] _cell_length_b [10.6835] _cell_length_c [7.9599] _cell_angle_alpha [90.0000] _cell...
1.343
0.0
0.3712
0.0
MP
NaFeBO3
data_[Na4Fe4B4O12] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.1180] _cell_length_b [9.0157...
1.913
0.026
0.4454
0.0325
MP
K9InSe7
data_[K36In4Se28] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.4201] _cell_length_b [8.2970] _cell_length_c [25.3201]...
1.896
0.0
0.4434
0.0
MP
AuXeF9
data_[Au4Xe4F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.8652] _cell_length_b [5.8652] _cell_length_c [20.6781] _cell...
0.903
0.025
0.2967
0.0315
MP
Ca(CdP)2
data_[Ca1Cd2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3212] _cell_length_b [4.3212] _cell_length_c [7.0723] _cel...
0.82
0.0
0.2801
0.0
MP
La3U2O10
data_[La6U4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1266] _cell_length_b [5.5563] _cell_length_c [8.6062] _cell...
0.211
0.014
0.1125
0.0199
MP
LiP2WO8
data_[Li4P8W4O32] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.3319] _cell_length_b [11...
3.656
0.057
0.5958
0.0602
MP
KMoIO6
data_[K4Mo4I4O24] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7205] _cell_length_b [7.5655...
2.991
0.0
0.5475
0.0
MP
LiNb3O8
data_[Li4Nb12O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6323] _cell_length_b [5.1019] _cell_length_c [15.5870] ...
3.017
0.0
0.5496
0.0
MP
FeSiO3
data_[Fe8Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5872] _cell_length_b [9.2267] _cell_length_c [5.3154] _c...
0.703
0.016
0.255
0.0221
MP
SrWO4
data_[Sr4W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.5403] _cell_length_b [5.5403] _cell_length_c [12.0466] _ce...
4.657
0.0
0.6554
0.0
MP
Y2Mg3(SiO4)3
data_[Y16Mg24Si24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.3052] _cell_length_b [1...
3.785
0.191
0.6042
0.1509
MP
AlFe2BO5
data_[Al4Fe8B4O20] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.6687] _cell_length_b [12.278...
2.811
0.0
0.5329
0.0
MP
Li2V5B3O13
data_[Li4V10B6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.6166] _cell_length_b [3.234...
1.945
0.044
0.449
0.0492
MP
Li2(BH)7
data_[Li4B14H14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.1522] _cell_length_b [9.9029] _cell_length_c [5.6699] _cell_a...
4.541
0.147
0.6491
0.1243
MP
LiBiP2O7
data_[Li2Bi2P4O14] 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 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 [4.9755] _cell_length_b [8.8058...
3.667
0.06
0.5965
0.0626
MP
Ag5Te2Br
data_[Ag40Te16Br8] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7813] _cell_length_b [14.1839] _cell_length_c [14.2395]...
0.208
0.001
0.1113
0.0024
MP
CrHg5O6
data_[Cr4Hg20O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.5293] _cell_length_b [11.8970] _cell_length_c [6.8499] _...
0.859
0.043
0.288
0.0483
MP
KNbS2
data_[K2Nb2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4846] _cell_length_b [3.4846] _cell_length_c [15.6187] _c...
0.812
0.009
0.2785
0.014
MP
Li2SnS3
data_[Li16Sn8S24] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.4459] _cell_length_b [11.1666] _cell_length_c [12.4781] _...
1.419
0.001
0.3823
0.0024
MP
K4TmP8(N4O17)2
data_[K16Tm4P32N32O136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...
0.113
1.042
0.0707
0.465
MP
In2O3
data_[In40O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.0933] _cell_length_b [11.5006] _cell_length_c [11.7032] _cell_angle_alpha [90.5159] _cell_...
0.692
0.412
0.2525
0.2599
MP
LiFePH2O5
data_[Li8Fe8P8H16O40] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_...
3.681
0.035
0.5974
0.0411