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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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norm_Bandgap (eV)
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norm_Energy Above Hull (eV)
stringlengths
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6
MP
Li24TiCr11O36
data_[Li48Ti2Cr22O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.0716] _cell_length_b [25.9...
0.971
0.022
0.3096
0.0285
MP
TiZn(BiO3)2
data_[Ti2Zn2Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.3038] _cell_length_b [5.30...
1.618
0.058
0.4094
0.061
MP
ErTaO4
data_[Er4Ta4O16] 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 [C2/c] _cell_length_a [7.0026] _cell_length_b [10.9977] _cell_length_c [5.0824] _ce...
4.052
0.004
0.6209
0.0073
MP
Li4VFe3(PO4)4
data_[Li4V1Fe3P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4....
2.727
0.007
0.5257
0.0115
MP
KRb3CdCl6
data_[K6Rb18Cd6Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.7376] _cell_length_b [12...
3.932
0.0
0.6135
0.0
MP
K2NaCa2TiSi7HO20
data_[K4Na2Ca4Ti2Si14H2O40] 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 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000...
3.452
0.0
0.5818
0.0
MP
Li4Ti3Co3(SnO8)2
data_[Li8Ti6Co6Sn4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...
0.284
0.058
0.1393
0.061
MP
H8C2NCl
data_[H64C16N8Cl8] 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 [Ibam] _cell_length_a [7.3421] _cell_length_b [14.6592...
5.121
0.075
0.6791
0.0745
MP
Na3SmBr6
data_[Na15Sm5Br30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.5127] _cell_length_b [8.0418] _cell_length_c [31.1044] _c...
4.134
0.0
0.6259
0.0
MP
Fe4P2O9
data_[Fe16P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6662] _cell_length_b [11.4251] _cell_length_c [9.5257] _c...
3.171
0.013
0.5614
0.0188
MP
Ca2BeSi2O7
data_[Ca4Be2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.4850] _cell_length_b [7...
4.987
0.0
0.6725
0.0
MP
LiTeH5O6
data_[Li4Te4H20O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.6982] _cell_length_b [7.6148]...
2.93
0.015
0.5426
0.021
MP
Rb2SmAuCl6
data_[Rb8Sm4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8922] _cell_length_b [...
2.289
0.12
0.4854
0.1067
MP
GdMoClO4
data_[Gd4Mo4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4063] _cell_length_b [7.4...
2.46
0.0
0.5018
0.0
MP
DyNiBi
data_[Dy4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4917] _cell_length_b [6.4917] _cell_length_c [6.4917] _c...
0.208
0.0
0.1113
0.0
MP
Ca10Ti8NbFeO30
data_[Ca20Ti16Nb2Fe2O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_lengt...
1.996
0.004
0.4547
0.0073
MP
Lu2GeO5
data_[Lu16Ge8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.6803] _cell_length_b [6.7683] _cell_length_c [10.3012] _...
4.077
0.011
0.6224
0.0164
MP
Mg11(CN5)2
data_[Mg22C4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [13.1413] _cell_length_b [13.1413] _cell_length_c [3.1755]...
0.603
0.102
0.2315
0.0943
MP
FeSi2C4(Cl3O2)2
data_[Fe2Si4C8Cl12O8] 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 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 [P2_1/c] _cell_length...
3.663
0.511
0.5962
0.3
MP
PbBrF
data_[Pb2Br2F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2224] _cell_length_b [4.2224] _cell_length_c [7.7605] _ce...
2.617
0.0
0.5161
0.0
MP
Na6Co3B9P6H3O38
data_[Na12Co6B18P12H6O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...
0.222
0.09
0.1167
0.0857
MP
LiAlGeO4
data_[Li18Al18Ge18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [13.9421] _cell_length_b [13...
3.889
0.0
0.6109
0.0
MP
Na4Mn2C4SO16
data_[Na8Mn4C8S2O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [P1] _cell_length_a [9....
0.012
0.035
0.0122
0.0411
MP
Li3BiS3
data_[Li12Bi4S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.8202] _cell_length_b [6.8445] _cell_length_c [10.4358] ...
2.308
0.038
0.4873
0.0438
MP
La2ThTa(ClO2)3
data_[La4Th2Ta2Cl6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a...
4.053
0.0
0.621
0.0
MP
Cd2Ge7O16
data_[Cd4Ge14O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4b2] _cell_length_a [11.4644] _cell_length_b [11.4644] _cell_length_c [4.7124] ...
2.202
0.053
0.4766
0.0569
MP
Cs3Mo2BrO7
data_[Cs6Mo4Br2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.6564] _cell_length_b [...
2.883
0.004
0.5388
0.0073
MP
Sr3B3N5
data_[Sr6B6N10] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3793] _cell_length_b [6.9305] _cell_length_c [7.5454] _cell_a...
2.245
0.107
0.481
0.0978
MP
K3GaTe2O11
data_[K6Ga2Te4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3492] _cell_length_b [7.3960]...
0.499
0.143
0.2048
0.1217
MP
SrRhN2
data_[Sr4Rh4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0880] _cell_length_b [8.3571] _cell_length_c [5.3295] _ce...
0.035
0.317
0.0285
0.217
MP
BaCuB2O5
data_[Ba2Cu2B4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.5321] _cell_length_b [9.2547] ...
0.505
0.028
0.2064
0.0345
MP
Mn2Al2O7
data_[Mn16Al16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.3993] _cell_length_b [9.3993] _cell_length_c [9.3993] _...
1.586
0.297
0.4052
0.2073
MP
CrC5SO7
data_[Cr8C40S8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [Pna2_1] _cell_length_a [12.6470] _cell_length_b [6.68...
2.258
0.529
0.4823
0.3069
MP
Dy2Ti12(CuO4)9
data_[Dy2Ti12Cu9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.5210] _cell_length_b [10....
0.087
0.058
0.0579
0.061
MP
Sr2UFeO6
data_[Sr4U2Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 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 [5.8990] _cell_length_b [5.97...
1.121
0.013
0.336
0.0188
MP
NbH14C4NO14
data_[Nb4H56C16N4O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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...
3.206
0.048
0.5641
0.0526
MP
Mg14MnCoO16
data_[Mg14Mn1Co1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2842] _cell_length_b [8.5...
0.623
0.018
0.2363
0.0243
MP
SbNF4
data_[Sb8N8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6574] _cell_length_b [7.2310] _cell_length_c [17.7679] _ce...
1.373
0.984
0.3756
0.45
MP
Li4Ti3O8
data_[Li12Ti9O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9071] _cell_length_b [5.9071] _cell_length_c [14.3976] _c...
1.74
0.098
0.4248
0.0914
MP
LiFeBO3
data_[Li2Fe2B2O6] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1544] _cell_length_b [5.2372] ...
3.325
0.003
0.5728
0.0058
MP
PaCl4
data_[Pa4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.4381] _cell_length_b [8.4381] _cell_length_c [7.7485] _cell_angle_alpha [90.0000] _c...
0.155
0.0
0.0896
0.0
MP
CsSnF3
data_[Cs1Sn1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7723] _cell_length_b [4.9158] _cell_length_c [5.0405] _cell_a...
3.099
0.026
0.556
0.0325
MP
KBe(H2N)3
data_[K16Be16H96N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [11.2971] _cell_length_b [13.2...
2.828
0.0
0.5343
0.0
MP
Rb3Sn4Au
data_[Rb6Sn8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.1590] _cell_length_b [13.5031] _cell_length_c [6.7391] _c...
0.581
0.0
0.2261
0.0
MP
Li10Cr3Fe3(NiO8)2
data_[Li20Cr6Fe6Ni4O32] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_...
1.636
0.067
0.4117
0.0682
MP
Li3ErCl6
data_[Li9Er3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [11.0873] _cell_length_b [11.0873] _cell_length_c [6.1125] ...
5.21
0.0
0.6835
0.0
MP
NaH24Ru(C2N5)4
data_[Na4H96Ru4C32N80] 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 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a...
0.259
0.288
0.1304
0.2029
MP
Sm2S3
data_[Sm8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4380] _cell_length_b [3.9962] _cell_length_c [15.4993] _cell_angle_alpha [90.0000] _cell_a...
0.744
0.0
0.264
0.0
MP
SrLiLa7(CoO8)2
data_[Sr1Li1La7Co2O16] 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 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 [P1] _cell_length_a...
0.623
0.022
0.2363
0.0285
MP
Cs2LiAsO4
data_[Cs8Li4As4O16] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [6.0679] _cell_length_b [12...
3.73
0.0
0.6007
0.0
MP
Ta4SiTe4
data_[Ta16Si4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.1576] _cell_length_b [19.2808] _cell_length_c [4.8355]...
0.139
0.0
0.0826
0.0
MP
TeC6(I3N)2
data_[Te4C24I24N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [12.5256] _cell_length_b [12.525...
0.651
1.611
0.243
0.5892
MP
Sr15Pd5O24
data_[Sr30Pd10O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.7715] _cell_length_b [9.7975] _cell_length_c [13.8248] _ce...
0.373
0.015
0.1684
0.021
MP
Mg3(SO5)2
data_[Mg12S8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_length_a [7.5562] _cell_length_b [7.5562] _cell_length_c [13.1022] ...
0.843
0.107
0.2848
0.0978
MP
MgAl2P2(HO)18
data_[Mg1Al2P2H18O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...
5.193
0.021
0.6826
0.0275
MP
CsK5Zn4Sn5S17
data_[Cs2K10Zn8Sn10S34] 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 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_lengt...
1.641
0.0
0.4124
0.0
MP
KZrCuS3
data_[K4Zr4Cu4S12] 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 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7639] _cell_length_b [14.314...
0.592
0.0
0.2288
0.0
MP
MgMnTe2
data_[Mg1Mn1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5528] _cell_length_b [4.5528] _cell_length_c [6.4115] _c...
0.914
0.003
0.2988
0.0058
MP
NdI3O10
data_[Nd2I6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.5191] _cell_length_b [6.6995] _cell_length_c [10.2221] _cell...
0.876
0.135
0.2914
0.1166
MP
Sr3P14
data_[Sr6P28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3856] _cell_length_b [12.8729] _cell_length_c [11.8437] _cell_angle_alpha [90.0000] _cel...
1.829
0.0
0.4356
0.0
MP
Rb2Mo(SO)2
data_[Rb8Mo4S8O8] 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 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 [6.9055] _cell_length_b [8.728...
2.397
0.13
0.4959
0.1133
MP
Nb3N5
data_[Nb12N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9200] _cell_length_b [10.4152] _cell_length_c [10.4014] _cell_angle_alpha [90.0000] _cell...
0.696
0.015
0.2534
0.021
MP
Li2CrSi7O16
data_[Li2Cr1Si7O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.2629] _cell_length_b [7.6719...
2.209
0.072
0.4773
0.0722
MP
KSb(PO4)2
data_[K3Sb3P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.8540] _cell_length_b [4.8540] _...
2.956
0.0
0.5447
0.0
MP
Na2Sn(H2N)6
data_[Na6Sn3H36N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.3568] _cell_length_b [5.3568...
1.214
0.825
0.3513
0.4055
MP
Nd3Al3Si3(NO6)2
data_[Nd6Al6Si6N4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [...
3.876
0.006
0.61
0.0101
MP
Na2Cu(SO5)2
data_[Na4Cu2S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2460] _cell_length_b [12.8...
0.221
0.15
0.1163
0.1261
MP
KScBP2HO9
data_[K2Sc2B2P4H2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 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...
4.847
0.0
0.6654
0.0
MP
H6SN2
data_[H48S8N16] 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 [P2_1/c] _cell_length_a [7.1548] _cell_length_b [8.8434] _cell_length_c [14.4776] _cel...
1.235
0.308
0.3546
0.2127
MP
Ba(LuTe2)2
data_[Ba4Lu8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Lu 1.2700 1.7500 1.0010 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.7324] _cell_length_b [4.4302] _cell_length_c [16.0817] ...
0.789
0.0
0.2737
0.0
MP
Fe11Si4(H4O9)3
data_[Fe11Si4H12O27] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5318] _cell_length_b [9.0966...
0.289
0.382
0.141
0.2469
MP
PAuCl4
data_[P4Au4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7093] _cell_length_b [15.2018] _cell_length_c [6.5302] _...
2.57
0.0
0.5119
0.0
MP
K4HgP2
data_[K12Hg3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7049] _cell_length_b [5.7049] _cell_length_c [27.3404] _cell...
0.936
0.0
0.303
0.0
MP
LiCa3RuO6
data_[Li6Ca18Ru6O36] 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 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.3182] _cell_length_b [9.3...
0.311
0.0
0.1485
0.0
MP
LiB2SbO6
data_[Li4B8Sb4O24] 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 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 [5.1329] _cell_length_b [8.97...
3.263
0.072
0.5683
0.0722
MP
Ho4FeS7
data_[Ho8Fe2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.3616] _cell_length_b [3.7671] _cell_length_c [11.3825] _cel...
0.17
0.103
0.096
0.095
MP
CrAsO4
data_[Cr4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1311] _cell_length_b [6.4257] _cell_length_c [4.8632] _cel...
2.545
0.0
0.5097
0.0
MP
Ge3Os2
data_[Ge12Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-4c2] _cell_length_a [5.8234] _cell_length_b [5.8234] _cell_length_c [9.3739] _cell_angle_alpha [90.0000] _cell...
1.152
0.012
0.3412
0.0176
MP
Li4Mn3O7
data_[Li8Mn6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.9928] _cell_length_b [8.1847] _cell_length_c [10.7344] _cel...
0.555
0.048
0.2195
0.0526
MP
Sm3Sb5O12
data_[Sm12Sb20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [11.0541] _cell_length_b [11.0541] _cell_length_c [11.0541...
3.143
0.0
0.5593
0.0
MP
Be4N6O19
data_[Be12N18O57] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [13.9902] _cell_length_b [13.9902] _cell_length_c [6.7335] _cel...
3.592
0.0
0.5915
0.0
MP
CeSe2
data_[Ce24Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.5239] _cell_length_b [33.1383] _cell_length_c [16.3915] _cell_angle_alpha [90.0000] ...
1.017
0.546
0.3179
0.3132
MP
Na2CoO3
data_[Na8Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [4.9558] _cell_length_b [10.0084] _cell_length_c [6.4296] _...
0.143
0.082
0.0844
0.0798
MP
Mn13Fe11O32
data_[Mn13Fe11O32] 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 [6.1284] _cell_length_b [6.1473] _cell_length_c [20.3589] _c...
0.533
0.053
0.2138
0.0569
MP
Cs2PrCl5
data_[Cs8Pr4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1657] _cell_length_b [9.2032] _cell_length_c [8.6973] _...
4.771
0.0
0.6614
0.0
MP
Ag3SI
data_[Ag9S3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.0057] _cell_length_b [7.0057] _cell_length_c [8.6006] _cell_ang...
0.548
0.067
0.2177
0.0682
MP
LiYF4
data_[Li2Y2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1342] _cell_length_b [5.3627] _cell_length_c [5.3614] _cell_a...
7.42
0.017
0.7732
0.0232
MP
SnS2(O3F)2
data_[Sn4S8O24F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4024] _cell_length_b [9.8674...
4.352
0.005
0.6386
0.0088
MP
Te4W3Se2
data_[Te4W3Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4776] _cell_length_b [3.4776] _cell_length_c [32.0832] _ce...
0.369
0.044
0.1672
0.0492
MP
TbH9C5(NO4)2
data_[Tb2H18C10N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [C2] _cell_length_a [11...
4.496
0.099
0.6466
0.0922
MP
Pr2(MoO4)3
data_[Pr8Mo12O48] 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 [C2/c] _cell_length_a [7.6288] _cell_length_b [11.8997] _cell_length_c [12.0745] _...
3.655
0.0
0.5957
0.0
MP
Cs4ZnO3
data_[Cs16Zn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2766] _cell_length_b [19.2146] _cell_length_c [7.1525] ...
1.68
0.0
0.4174
0.0
MP
SrAl(OF2)2
data_[Sr8Al8O16F32] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9995] _cell_length_b [5.33...
0.08
0.387
0.0543
0.2491
MP
SbC(Cl2O)2
data_[Sb4C4Cl16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 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 [P-1] _cell_length_a [7.1247] _cell_length_b [7.4333]...
2.189
0.094
0.4753
0.0886
MP
NdHSO5
data_[Nd4H4S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [4.5161] _cell_length_b [12.540...
5.563
0.0
0.7
0.0
MP
As2H6CO6
data_[As8H24C4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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 [Aea2] _cell_length_a [7.5919] _cell_length_b [12.5975...
4.088
0.204
0.6231
0.1583
MP
PH30W12C9N3O40
data_[P6H180W72C54N18O240] 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 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...
3.323
0.122
0.5727
0.108
MP
TeH15C5NOF6
data_[Te4H60C20N4O4F24] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_na...
3.589
0.175
0.5913
0.1414
MP
TeH3CCl3
data_[Te4H12C4Cl12] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.5590] _cell_length_b [6....
3.097
0.023
0.5558
0.0295
MP
Y(PO3)3
data_[Y4P12O36] 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 [P2_1/m] _cell_length_a [7.0981] _cell_length_b [9.8022] _cell_length_c [11.1484] _cel...
5.761
0.001
0.7088
0.0024