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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
Li4Mn5CoO12
data_[Li8Mn10Co2O24] 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 [C2] _cell_length_a [5.1362] _cell_length_b [8.927...
0.647
0.086
0.2421
0.0827
MP
NaTl3(SO3)2
data_[Na1Tl3S2O6] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9969] _cell_length_b [5.9969...
2.841
0.114
0.5354
0.1026
MP
HgTe3H12C4N
data_[Hg8Te24H96C32N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 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...
0.665
0.061
0.2463
0.0635
MP
Al2Cd3(SiO4)3
data_[Al16Cd24Si24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 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 [11.9742] _cell_length_b ...
3.141
0.006
0.5592
0.0101
MP
Cs3Mn3V4O16
data_[Cs3Mn3V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [P-1] _cell_length_a [5.2838] _cell_length_b [7.6254]...
0.89
0.0
0.2941
0.0
MP
Sn(SO4)2
data_[Sn8S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.1350] _cell_length_b [13.8048] _cell_length_c [9.3339] _cel...
2.568
0.0
0.5118
0.0
MP
Bi4S3N2
data_[Bi8S6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0479] _cell_length_b [3.8836] _cell_length_c [9.3640] _cell_...
0.822
0.116
0.2805
0.104
MP
Li2MnOF3
data_[Li8Mn4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [6.0755] _cell_length_b [6.0755...
1.911
0.04
0.4451
0.0456
MP
SrBeF4
data_[Sr4Be4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4785] _cell_length_b [8.2689] _cell_length_c [8.6829] _c...
7.524
0.0
0.7767
0.0
MP
Li2AlCoO4
data_[Li8Al4Co4O16] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3135] _cell_length_b [5....
0.846
0.134
0.2854
0.1159
MP
NbAgN2
data_[Nb16Ag16N32] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.9253] _cell_length_b [11.8902] _cell_length_c [14.4755] ...
1.689
0.263
0.4185
0.1902
MP
Li2MnPO5
data_[Li8Mn4P4O20] 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 [C2/c] _cell_length_a [7.8097] _cell_length_b [7.7481...
1.485
0.078
0.3916
0.0768
MP
KSbN2
data_[K16Sb16N32] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.9631] _cell_length_b [11.9544] _cell_length_c [16.6590] _c...
1.346
0.303
0.3716
0.2102
MP
CoP2H15N5O8
data_[Co4P8H60N20O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [Cc] _cell_length_a [11...
0.803
0.482
0.2766
0.2887
MP
Tl2BiP2S7
data_[Tl16Bi8P16S56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [23.5755] _cell_length_b [6.8...
2.142
0.0
0.4704
0.0
MP
Li3V(Si2O5)3
data_[Li12V4Si24O60] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [7.9995] _cell_length_b [9....
2.4
0.033
0.4962
0.0392
MP
CdPH6NO5
data_[Cd4P4H24N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [Pnma] _cell_length_a [1...
3.494
0.006
0.5848
0.0101
MP
Na4CO4
data_[Na8C2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.3724] _cell_length_b [6.8812] _cell_length_c [5.0911] _cell_ang...
1.774
0.306
0.429
0.2117
MP
Pr(HO)3
data_[Pr2H6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5557] _cell_length_b [3.7388] _cell_length_c [6.5767] _cell...
4.131
0.002
0.6257
0.0042
MP
H6CN3Cl
data_[H48C8N24Cl8] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.1501] _cell_length_b [8.5166]...
5.273
0.0
0.6865
0.0
MP
K5Au(IO)2
data_[K10Au2I4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.3478] _cell_length_b [14.2607]...
1.882
0.0
0.4418
0.0
MP
K2Ti(SiO3)3
data_[K12Ti6Si18O54] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [10.1687] _cell_length_b [10.16...
3.382
0.0
0.5769
0.0
MP
LiSb(PO3)5
data_[Li4Sb4P20O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P2_1/c] _cell_length_a [9.6723] _cell_length_b [14....
0.13
0.052
0.0786
0.056
MP
K4Sn3Se8
data_[K16Sn12Se32] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ccce] _cell_length_a [8.4603] _cell_length_b [28.2390] _cell_length_c [8.4202] _...
1.503
0.0
0.3941
0.0
MP
Pb4Se3S
data_[Pb4Se3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3601] _cell_length_b [4.3601] _cell_length_c [12.3681] _c...
0.385
0.006
0.1721
0.0101
MP
Si16O32F
data_[Si32O64F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.5885] _cell_length_b [18.3494] _cell_length_c [14.2245] _ce...
0.189
0.055
0.1038
0.0585
MP
Rb2UBr5
data_[Rb8U4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1737] _cell_length_b [9.3655] _cell_length_c [8.8203] _ce...
0.505
0.0
0.2064
0.0
MP
VIn(SeO4)2
data_[V2In2Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8268] _cell_length_b [6.9573] ...
2.164
0.0
0.4727
0.0
MP
SrAl2O4
data_[Sr6Al12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.0010] _cell_length_b [9.0010] _cell_length_c [8.5015] _ce...
4.056
0.006
0.6212
0.0101
MP
Ba3Y2Cl12
data_[Ba12Y8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.9006] _cell_length_b [12.3833] _cell_length_c [18.3487...
4.358
0.058
0.6389
0.061
MP
Zr2ReRh
data_[Zr4Re2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2454] _cell_length_b [11.2322] _cell_length_c [15.7854] _...
0.079
3.908
0.0537
0.8828
MP
Te2MoWSeS
data_[Te4Mo2W2Se2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a ...
0.04
0.139
0.0316
0.1192
MP
LaP7
data_[La4P28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0432] _cell_length_b [11.7165] _cell_length_c [10.3416] _cell_angle_alpha [90.0000] _cel...
0.862
0.0
0.2886
0.0
MP
ZnCoP2O7
data_[Zn4Co4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 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 [7.0657] _cell_length_b [8.41...
2.956
0.012
0.5447
0.0176
MP
InPH5NO5
data_[In8P8H40N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 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 [P4_32_12] _cell_length_...
3.783
0.0
0.6041
0.0
MP
Cs2U(SiO4)2
data_[Cs32U16Si32O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [15.3421] _cell_length_b [1...
2.209
0.0
0.4773
0.0
MP
MgSn(BO3)2
data_[Mg3Sn3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.7689] _cell_length_b [4.7689]...
3.623
0.0
0.5936
0.0
MP
SnClF
data_[Sn2Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0550] _cell_length_b [4.0550] _cell_length_c [7.3639] _ce...
2.549
0.04
0.51
0.0456
MP
Na6Si2O7
data_[Na48Si16O56] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8827] _cell_length_b [11.7251] _cell_length_c [23.4478] _...
3.546
0.009
0.5883
0.014
MP
Li6Bi(BO3)3
data_[Li24Bi4B12O36] 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/c] _cell_length_a [7.3558] _cell_length_b [16...
4.205
0.009
0.6301
0.014
MP
MgO
data_[Mg6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.6406] _cell_length_b [5.6406] _cell_length_c [5.6406] _cell_angle_alpha [90.0000] _cell_an...
2.882
0.136
0.5387
0.1172
MP
Sb2Te3MoC4(OF3)4
data_[Sb8Te12Mo4C16O16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_gro...
2.112
0.202
0.4673
0.1572
MP
CsBrO4
data_[Cs4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.8730] _cell_length_b [5.8730] _cell_length_c [15.1599]...
3.045
0.027
0.5518
0.0335
MP
P2H12BrN7
data_[P4H24Br2N14] 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 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0928] _cell_length_b [7.5312] ...
4.377
0.008
0.64
0.0128
MP
Ce2Mo4O15
data_[Ce4Mo8O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5071] _cell_length_b [7.6385] _cell_length_c [11.7813] _cel...
0.056
0.022
0.0412
0.0285
MP
Li3SbS4
data_[Li12Sb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2025] _cell_length_b [9.2496] _cell_length_c [10.0661] _c...
1.533
0.077
0.3981
0.076
MP
UTe2PbO8
data_[U4Te8Pb4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9317] _cell_length_b [7.10...
1.973
0.0
0.4521
0.0
MP
SrBe2(BO3)2
data_[Sr4Be8B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3381] _cell_length_b [4.53...
5.346
0.008
0.6899
0.0128
MP
Sr2LiSiO4F
data_[Sr4Li2Si2O8F2] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_...
4.791
0.015
0.6625
0.021
MP
PrH20S4N5O16
data_[Pr4H80S16N20O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8...
5.299
0.005
0.6877
0.0088
MP
Ba6Mn5O16
data_[Ba24Mn20O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.8015] _cell_length_b [13.2986] _cell_length_c [20.6207] ...
1.311
0.002
0.3664
0.0042
MP
RbSbWO6
data_[Rb4Sb4W4O24] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [7.3035] _cell_length_b [10.484...
2.774
0.001
0.5298
0.0024
MP
Li4V3Fe3(SnO8)2
data_[Li4V3Fe3Sn2O16] 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 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...
1.01
0.02
0.3167
0.0264
MP
La6Mn3O14
data_[La12Mn6O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.5963] _cell_length_b [5.5720] _cell_length_c [21.0974] _cel...
0.148
0.215
0.0866
0.1645
MP
Ga6CuSb7(TeCl3)8
data_[Ga6Cu1Sb7Te8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_lengt...
1.144
0.003
0.3399
0.0058
MP
HoBO3
data_[Ho12B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.4028] _cell_length_b [6.5754] _cell_length_c [8.8442] _ce...
5.436
0.0
0.6941
0.0
MP
Li6CrFe3(PO4)6
data_[Li6Cr1Fe3P6O24] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...
2.389
0.048
0.4951
0.0526
MP
Rb2V2Cu(PO6)2
data_[Rb4V4Cu2P4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 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...
0.947
0.004
0.3051
0.0073
MP
UN2O7
data_[U4N8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.1395] _cell_length_b [10.9941] _cell_length_c [12.8260] _cell_...
0.702
0.479
0.2547
0.2875
MP
Cs2CrO4
data_[Cs8Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.5826] _cell_length_b [6.4297] _cell_length_c [11.4524] _ce...
3.246
0.0
0.567
0.0
MP
Sr2B5HO10
data_[Sr8B20H4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5596] _cell_length_b [8.527...
4.771
0.0
0.6614
0.0
MP
LiSbP2O7
data_[Li8Sb8P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [Pna2_1] _cell_length_a [8.3000] _cell_length_b [17....
3.641
0.069
0.5948
0.0698
MP
Co(PO3)2
data_[Co8P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [11.9310] _cell_length_b [8.3745] _cell_length_c [10.0977] _ce...
2.602
0.071
0.5148
0.0714
MP
Y(BO2)3
data_[Y4B12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [18.3992] _cell_length_b [4.4445] _cell_length_c [4.2695] _cel...
5.296
0.029
0.6876
0.0354
MP
Pr3CuSnS7
data_[Pr6Cu2Sn2S14] 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 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.2276] _cell_length_b [10....
1.778
0.0
0.4295
0.0
MP
SrS3
data_[Sr4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [7.0090] _cell_length_b [8.0834] _cell_length_c [7.2794] _cell_angle_alpha [90.0000] _cell_an...
1.093
0.033
0.3313
0.0392
MP
Co2C2O7
data_[Co12C12O42] 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] _cell_length_a [14.5798] _cell_length_b [8.3328] _cell_length_c [8.2290] _cell...
0.728
0.098
0.2605
0.0914
MP
K2NaErCl6
data_[K8Na4Er4Cl24] 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 Er 1.2400 1.7500 1.0300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6784] _cell_length_b [10...
4.966
0.023
0.6714
0.0295
MP
Ag2TeO3
data_[Ag8Te4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9753] _cell_length_b [10.7734] _cell_length_c [7.2845] _...
1.627
0.049
0.4106
0.0535
MP
PaBr3O
data_[Pa4Br12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1152] _cell_length_b [4.0365] _cell_length_c [10.0422] _c...
1.749
0.0
0.426
0.0
MP
BaYBr5
data_[Ba4Y4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4849] _cell_length_b [12.1875] _cell_length_c [11.3376] ...
3.873
0.062
0.6098
0.0643
MP
K6Cr2O9
data_[K12Cr4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5476] _cell_length_b [8.5681] _cell_length_c [7.8696] _cell_a...
0.523
0.338
0.2112
0.2269
MP
KTaWO6
data_[K4Ta4W4O24] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [7.5036] _cell_length_b [10.5507]...
3.259
0.0
0.568
0.0
MP
Li10CoNi9O20
data_[Li10Co1Ni9O20] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.9107] _cell_length_b [11.03...
0.45
0.007
0.1912
0.0115
MP
Zn2Ni11O13
data_[Zn4Ni22O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0003] _cell_length_b [4.2395] _cell_length_c [39.0058] _c...
1.963
0.055
0.451
0.0585
MP
PrSO
data_[Pr4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [6.5626] _cell_length_b [6.0456] _cell_length_c [5.8667] _cell...
1.917
0.1
0.4458
0.0929
MP
TeP2H16N2O13
data_[Te2P4H32N4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7....
3.829
0.045
0.607
0.0501
MP
NaH5S2O9
data_[Na4H20S8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [7.5021] _cell_length_b [14.03...
0.153
0.545
0.0888
0.3129
MP
K2Bi8Se13
data_[K4Bi16Se26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [27.6988] _cell_length_b [4.2185] _cell_length_c [12.3887] _...
0.836
0.0
0.2834
0.0
MP
Ti2FeO5
data_[Ti8Fe4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7578] _cell_length_b [9.9227] _cell_length_c [10.2403] _ce...
1.519
0.001
0.3962
0.0024
MP
CaVSi4(H2O5)3
data_[Ca4V4Si16H24O60] 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 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length...
0.696
0.12
0.2534
0.1067
MP
U(C2O5)2
data_[U4C16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ccce] _cell_length_a [9.4106] _cell_length_b [9.4421] _cell_length_c [10.5237] _cell_...
0.259
0.371
0.1304
0.242
MP
NaTmO2
data_[Na3Tm3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3650] _cell_length_b [3.3650] _cell_length_c [16.6788] _cel...
4.076
0.004
0.6224
0.0073
MP
Rb6AlSb3
data_[Rb12Al2Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.9125] _cell_length_b [6.3323] _cell_length_c [12.5416...
0.283
0.0
0.1389
0.0
MP
Ba3La2Cl12
data_[Ba6La4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.3187] _cell_length_b [10.0992] _cell_length_c [13.2720] _...
4.069
0.076
0.622
0.0752
MP
Cs2KScBr6
data_[Cs8K4Sc4Br24] 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 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.6715] _cell_length_b [11...
3.188
0.01
0.5627
0.0152
MP
Rb3PS4
data_[Rb12P4S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4485] _cell_length_b [11.1665] _cell_length_c [9.5295] _cel...
2.879
0.0
0.5385
0.0
MP
Ca3Y3N5
data_[Ca6Y6N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7759] _cell_length_b [7.0499] _cell_length_c [9.1397] _cell_a...
0.858
0.131
0.2878
0.114
MP
V6Cu11O26
data_[V6Cu11O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1828] _cell_length_b [8.3097] _cell_length_c [8.3253] _cell_...
0.256
0.029
0.1293
0.0354
MP
PrSe4O11
data_[Pr4Se16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [13.4844] _cell_length_b [7.2718] _cell_length_c [11.0774]...
0.036
0.03
0.0291
0.0364
MP
H6C(N3O2)2
data_[H24C4N24O16] 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 [8.4939] _cell_length_b [9.4397] _...
2.711
0.455
0.5244
0.2778
MP
Zr2SeN2
data_[Zr2Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6770] _cell_length_b [3.6770] _cell_length_c [6.7069] _cel...
0.313
0.013
0.1491
0.0188
MP
Mn(PO3)3
data_[Mn4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.5286] _cell_length_b [9.5504] _cell_length_c [9.5896] _cell_...
0.747
0.059
0.2647
0.0618
MP
Na2Li2CoO4
data_[Na8Li8Co4O16] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4969] _cell_length_b [8....
1.28
0.073
0.3617
0.0729
MP
PHPbO4
data_[P2H2Pb2O8] 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 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [4.7895] _cell_length_b [6.6349] _ce...
3.863
0.0
0.6092
0.0
MP
Re(TeCl2)2
data_[Re8Te16Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [11.2030] _cell_length_b [11.2030] _cell_length_c [14.2914]...
2.154
0.0
0.4717
0.0
MP
Cs2LiYCl6
data_[Cs8Li4Y4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6277] _cell_length_b [10...
4.899
0.0
0.668
0.0
MP
K2SnH2OF6
data_[K32Sn16H32O16F96] 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 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 [Fddd] _cell_length_a...
4.134
0.039
0.6259
0.0447
MP
NaNiO2
data_[Na4Ni4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8585] _cell_length_b [5.3957] _cell_length_c [10.6655] _cel...
0.568
0.014
0.2228
0.0199
MP
Ca3Mn2(Si2O7)2
data_[Ca12Mn8Si16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 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 [17.1747] _cell_length_b [7...
1.905
0.016
0.4445
0.0221