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mpdb-2prop_clean

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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
CaMg2(SO4)3
data_[Ca2Mg4S6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.4696] _cell_length_b [8.46...
5.766
0.0
0.709
0.0
MP
Na3Cr(BO3)2
data_[Na12Cr4B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [P2_1/c] _cell_length_a [5.5238] _cell_length_b [9.2...
2.731
0.042
0.5261
0.0474
MP
PrAlGe2O7
data_[Pr4Al4Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [P2_1/c] _cell_length_a [7.3397] _cell_length_b [6....
3.575
0.0
0.5903
0.0
MP
CaTb2O4
data_[Ca4Tb8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9903] _cell_length_b [3.4027] _cell_length_c [11.8629] _ce...
3.632
0.078
0.5942
0.0768
MP
Na2Zn(SO4)2
data_[Na16Zn8S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.8132] _cell_length_b [10.5...
4.62
0.0
0.6534
0.0
MP
Rb2NaTlF6
data_[Rb8Na4Tl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9942] _cell_length_b [8.9...
3.628
0.0
0.5939
0.0
MP
Na3Zr3Fe(PO4)6
data_[Na6Zr6Fe2P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 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 ...
2.429
0.009
0.4989
0.014
MP
Li2GeSb2Te5
data_[Li6Ge3Sb6Te15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3353] _cell_length_b [4.3...
0.033
0.063
0.0272
0.0651
MP
Co2OF3
data_[Co8O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [5.7166] _cell_length_b [4.7360] _cell_length_c [10.3907] _ce...
0.62
0.102
0.2356
0.0943
MP
K4Li7Mn2O8
data_[K8Li14Mn4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7027] _cell_length_b [8.9753]...
0.122
0.073
0.0749
0.0729
MP
Li4Ti5O12
data_[Li16Ti20O48] 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 [C2/c] _cell_length_a [8.4444] _cell_length_b [8.4205] _cell_length_c [13.3390] _...
2.72
0.004
0.5251
0.0073
MP
Mg(HO)2
data_[Mg1H2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.1859] _cell_length_b [3.1859] _cell_length_c [4.7816] _cell_...
4.18
0.0
0.6286
0.0
MP
TaTlSe3
data_[Ta4Tl4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.8422] _cell_length_b [3.6507] _cell_length_c [15.3457] _...
0.299
0.024
0.1444
0.0305
MP
Ca2Mn2O5
data_[Ca8Mn8O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6075] _cell_length_b [7.6480] _cell_length_c [11.0239] _cell...
0.167
0.102
0.0947
0.0943
MP
NiSn(PO4)2
data_[Ni2Sn2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/m] _cell_length_a [4.9378] _cell_length_b [5.94...
2.87
0.031
0.5378
0.0374
MP
Zn4B6SeO12
data_[Zn8B12Se2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.7562] _cell_length_b [7.75...
1.857
0.0
0.4389
0.0
MP
Sr2AlSbO6
data_[Sr8Al4Sb4O24] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8573] _cell_length_b [7.8...
1.899
0.01
0.4438
0.0152
MP
LiVF4
data_[Li4V4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.6683] _cell_length_b [6.6683] _cell_length_c [6.1983] _cel...
2.209
0.01
0.4773
0.0152
MP
Bi2Te4O11
data_[Bi8Te16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 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 [7.0777] _cell_length_b [8.1258] _cell_length_c [20.0424] ...
2.829
0.0
0.5344
0.0
MP
Zr4Ti(PbO3)5
data_[Zr8Ti2Pb10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.0457] _cell_length_b [5.934...
2.961
0.031
0.5451
0.0374
MP
VF4
data_[V2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [5.6288] _cell_length_b [5.2656] _cell_length_c [4.8077] _cell_angle_alpha [90.0000] _cell_angle...
2.221
0.012
0.4786
0.0176
MP
Rb8(GaH3)5
data_[Rb64Ga40H120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length_a [16.8440] _cell_length_b [16.8440] _cell_length_c [16.8440...
2.831
0.01
0.5345
0.0152
MP
NaTi2(PO4)3
data_[Na2Ti4P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 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 [8.5860] _cell_length_b [8.5879]...
2.623
0.031
0.5167
0.0374
MP
Te2Br
data_[Te16Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.7024] _cell_length_b [4.0491] _cell_length_c [13.3941] _cell_angle_alpha [90.0000] _cel...
0.656
0.0
0.2442
0.0
MP
HoSnAu
data_[Ho4Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7184] _cell_length_b [6.7184] _cell_length_c [6.7184] _c...
0.022
0.0
0.0198
0.0
MP
MgCr2O4
data_[Mg8Cr16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4754] _cell_length_b [8.4754] _cell_length_c [8.4754] _c...
3.139
0.0
0.559
0.0
MP
RbNaH2
data_[Rb1Na1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9753] _cell_length_b [3.9753] _cell_length_c [5.6104] _ce...
2.092
0.105
0.4651
0.0964
MP
NaSiBO4
data_[Na6Si6B6O24] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [8.1348] _cell_length_b [8.1348...
5.414
0.008
0.6931
0.0128
MP
ReHg2O5
data_[Re4Hg8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1822] _cell_length_b [9.1933] _cell_length_c [9.2480] _cell...
1.426
0.0
0.3833
0.0
MP
Er4CdPt
data_[Er64Cd16Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.6018] _cell_length_b [13.6018] _cell_length_c [13.60...
0.016
0.0
0.0153
0.0
MP
Rb3BiO3
data_[Rb12Bi4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [8.9714] _cell_length_b [8.9714] _cell_length_c [8.9714] _c...
3.102
0.0
0.5562
0.0
MP
GaCuS2
data_[Ga3Cu3S6] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7338] _cell_length_b [3.7338] _cell_length_c [17.6921] _cell...
0.184
0.175
0.1018
0.1414
MP
NaV5O8
data_[Na2V10O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4643] _cell_length_b [3.0578] _cell_length_c [7.2567] _cel...
0.992
0.076
0.3134
0.0752
MP
MgV2O5
data_[Mg4V8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7248] _cell_length_b [10.1953] _cell_length_c [11.2105] _cel...
2.308
0.042
0.4873
0.0474
MP
PbI2
data_[Pb2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.6619] _cell_length_b [4.6619] _cell_length_c [15.8428] _cell_angle_alpha [90.0000] _cell_...
2.446
0.0
0.5005
0.0
MP
CdI2
data_[Cd6I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3341] _cell_length_b [4.3341] _cell_length_c [44.3141] _cell_angle_alpha [90.0000] _cell_a...
2.366
0.001
0.4929
0.0024
MP
TiPbO3
data_[Ti1Pb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8612] _cell_length_b [3.8612] _cell_length_c [4.6271] _cell...
1.813
0.0
0.4337
0.0
MP
Mg2CdPb
data_[Mg4Cd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.2633] _cell_length_b [12.4223] _cell_length_c [17.5614] ...
0.449
1.181
0.1909
0.499
MP
ZrSiO4
data_[Zr4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [4.7862] _cell_length_b [4.7862] _cell_length_c [10.6588] _...
4.0
0.08
0.6178
0.0783
MP
Y2Zr24O51
data_[Y2Zr24O51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6447] _cell_length_b [3.6586] _cell_length_c [69.0458] _cel...
2.615
0.059
0.516
0.0618
MP
BaNb4(FeO7)2
data_[Ba1Nb4Fe2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5806] _cell_length_b [6.824...
2.347
0.091
0.4911
0.0864
MP
NdBiPd
data_[Nd4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8671] _cell_length_b [6.8671] _cell_length_c [6.8671] _c...
0.105
0.0
0.0668
0.0
MP
Mn2As2O7
data_[Mn4As4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8501] _cell_length_b [8.9377] _cell_length_c [4.9028] _cel...
1.249
0.459
0.3568
0.2795
MP
Ba2YF7
data_[Ba8Y4F28] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.9892] _cell_length_b [8.1438] _cell_length_c [11.3448] _cell...
6.237
0.056
0.7289
0.0594
MP
K3Ta2Cu3S8
data_[K12Ta8Cu12S32] 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 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [23.7821] _cell_length_b [5.5...
2.313
0.0
0.4878
0.0
MP
Gd3AsO7
data_[Gd6As2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3615] _cell_length_b [6.4527] _cell_length_c [7.5018] _cell...
2.387
0.053
0.4949
0.0569
MP
Ta3AgO8
data_[Ta12Ag4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7637] _cell_length_b [5.2646] _cell_length_c [15.8457] ...
2.345
0.023
0.4909
0.0295
MP
Cd(InSe2)2
data_[Cd8In16Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.5765] _cell_length_b [11.5765] _cell_length_c [11.576...
0.061
0.041
0.044
0.0465
MP
Li6VFeP2(CO7)2
data_[Li6V1Fe1P2C2O14] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...
2.716
0.055
0.5248
0.0585
MP
Na2Mg2P3NO9
data_[Na8Mg8P12N4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 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 [P2_13] _cell_length_a...
5.241
0.0
0.6849
0.0
MP
Mn(FeO2)2
data_[Mn8Fe16O32] 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 [Fd-3m] _cell_length_a [8.6252] _cell_length_b [8.6252] _cell_length_c [8.6252] _c...
0.998
0.0
0.3145
0.0
MP
LiMn3CrO8
data_[Li3Mn9Cr3O24] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.8336] _cell_length_b [5.833...
1.201
0.058
0.3492
0.061
MP
P4(S2O)3
data_[P8S12O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9654] _cell_length_b [13.0031] _cell_length_c [7.7243] _cell...
3.218
0.001
0.565
0.0024
MP
P5WO15
data_[P10W2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_1/m] _cell_length_a [5.3329] _cell_length_b [14.0483] _cell_length_c [8.7661] _cel...
0.9
0.08
0.2961
0.0783
MP
K4Nb11Al2O20F
data_[K8Nb22Al4O40F2] 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 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 [I4/mmm] _cell_length_...
0.685
0.0
0.2509
0.0
MP
NdH3(CO2)3
data_[Nd3H9C9O18] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.7002] _cell_length_b [10.7002]...
4.182
0.113
0.6287
0.1019
MP
Ca4MgSi8(NiO8)3
data_[Ca8Mg2Si16Ni6O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_...
4.799
0.005
0.6629
0.0088
MP
LiNi2(CO4)2
data_[Li4Ni8C8O32] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4036] _cell_length_b [8.54...
0.266
0.373
0.1329
0.2429
MP
SeBr
data_[Se8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7020] _cell_length_b [15.2411] _cell_length_c [5.3182] _cell_angle_alpha [90.0000] _cel...
1.755
0.062
0.4267
0.0643
MP
LiV3OF11
data_[Li2V6O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2996] _cell_length_b [5.4503] _c...
1.456
0.04
0.3875
0.0456
MP
LiScSi
data_[Li4Sc4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3192] _cell_length_b [6.3192] _cell_length_c [6.3192] _c...
0.445
0.596
0.1898
0.3314
MP
Sr2LiAl
data_[Sr4Li2Al2] 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 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.7478] _cell_length_b [13.3645] _cell_length_c [18.0101] ...
0.029
1.518
0.0246
0.5713
MP
Be3Si3C4SO12
data_[Be6Si6C8S2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 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 [P-43n] _cell_length_a ...
1.66
1.155
0.4148
0.4929
MP
Sr5B3BrO9
data_[Sr20B12Br4O36] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [10.1348] _cell_length_b [1...
3.899
0.005
0.6115
0.0088
MP
Li2Cr(PO3)5
data_[Li4Cr2P10O30] 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 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 [5.1604] _cell_length_b [13....
3.396
0.033
0.5779
0.0392
MP
LiGdS2
data_[Li3Gd3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9631] _cell_length_b [3.9631] _cell_length_c [18.4738] _cel...
1.653
0.058
0.4139
0.061
MP
Mg14ZnFeO16
data_[Mg14Zn1Fe1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2825] _cell_length_b [8.5...
2.419
0.013
0.498
0.0188
MP
In2Ge2O7
data_[In16Ge16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.8904] _cell_length_b [9.8904] _cell_length_c [9.8904] _...
1.049
0.043
0.3236
0.0483
MP
BiF5
data_[Bi2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.9161] _cell_length_b [6.9161] _cell_length_c [4.3550] _cell_angle_alpha [90.0000] _cell_an...
1.814
0.0
0.4338
0.0
MP
Ca3Sc3N5
data_[Ca6Sc6N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1932] _cell_length_b [7.3814] _cell_length_c [8.7918] _cell...
1.837
0.146
0.4365
0.1236
MP
MnBO3
data_[Mn4B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3503] _cell_length_b [4.5875] _cell_length_c [5.9208] _cell_...
1.331
0.02
0.3694
0.0264
MP
Rb2CoB12(H2O3)10
data_[Rb2Co1B12H20O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 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 [P-1] _cell_length_a ...
3.328
0.022
0.573
0.0285
MP
B2S3
data_[B200S300] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [16.2697] _cell_length_b [16.2697] _cell_length_c [30.6381] _cell_angle_alpha [90.0000] _c...
2.506
0.0
0.5061
0.0
MP
Rb2DyCuCl6
data_[Rb8Dy4Cu4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4112] _cell_length_b [...
2.52
0.042
0.5074
0.0474
MP
Li48P16S61
data_[Li48P16S61] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [12.4887] _cell_length_b [16.2303] _cell_length_c [13.0883] _ce...
2.296
0.019
0.4861
0.0254
MP
NaAl11O17
data_[Na3Al33O51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.6526] _cell_length_b [5.6526] _cell_length_c [33.9953] _ce...
4.45
0.002
0.6441
0.0042
MP
Sc3NbO7
data_[Sc6Nb2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.7630] _cell_length_b [5.1059] _cell_length_c [7.1871] _cel...
2.155
0.173
0.4718
0.1403
MP
LiMnPO4
data_[Li24Mn24P24O96] 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 [P6_5] _cell_length_a [9.8853] _cell_length_b [9.8...
3.141
0.061
0.5592
0.0635
MP
ThNb4O12
data_[Th1Nb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [5.6047] _cell_length_b [7.9066] _cell_length_c [5.5762] _cel...
1.65
0.055
0.4135
0.0585
MP
ThSbRh
data_[Th4Sb4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7292] _cell_length_b [6.7292] _cell_length_c [6.7292] _c...
0.744
0.0
0.264
0.0
MP
Sr2ZnN2
data_[Sr4Zn2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8844] _cell_length_b [3.8844] _cell_length_c [12.8907] _c...
0.534
0.0
0.2141
0.0
MP
Mg2ZnAu
data_[Mg4Zn2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.7428] _cell_length_b [11.2876] _cell_length_c [15.9531] ...
0.003
1.215
0.004
0.5069
MP
Sm3NbSe3O4
data_[Sm12Nb4Se12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9498] _cell_length_b [7....
1.801
0.024
0.4323
0.0305
MP
LiYPb2
data_[Li2Y2Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.6415] _cell_length_b [13.1349] _cell_length_c [18.5775] _c...
0.02
1.875
0.0183
0.6361
MP
Ho2WO6
data_[Ho8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.6823] _cell_length_b [5.3806] _cell_length_c [11.4584] _cell...
3.643
0.0
0.5949
0.0
MP
Fe2P2H9NO11
data_[Fe8P8H36N4O44] 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 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 [P2_1/c] _cell_length_a ...
2.569
0.013
0.5119
0.0188
MP
Y3AgO5
data_[Y27Ag9O45] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.3178] _cell_length_b [7.3178] _cell_length_c [27.8677] _cell...
1.205
0.354
0.3499
0.2343
MP
TiCo3O8
data_[Ti3Co9O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7535] _cell_length_b [5.7535] _cell_length_c [15.3293] _ce...
1.123
0.087
0.3364
0.0835
MP
Bi6Mo2O15
data_[Bi24Mo8O60] 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 [P2_1/c] _cell_length_a [8.7827] _cell_length_b [5.7457] _cell_length_c [29.4362] ...
2.668
0.001
0.5206
0.0024
MP
MnCr(PO4)2
data_[Mn2Cr2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 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 [4.8384] _cell_length_b [5.88...
0.809
0.022
0.2778
0.0285
MP
KNaMg2F6
data_[K4Na4Mg8F24] 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 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0151] _cell_length_b [8.015...
6.287
0.024
0.7309
0.0305
MP
Na3GaSe3
data_[Na12Ga4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5757] _cell_length_b [7.3498] _cell_length_c [15.2783...
2.084
0.0
0.4643
0.0
MP
SmIn2Cl5
data_[Sm4In8Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.0662] _cell_length_b [8.7299] _cell_length_c [8.2049] _...
2.811
0.0
0.5329
0.0
MP
Ba2CuSi2O7
data_[Ba4Cu2Si4O14] 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 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 [8.4173] _cell_length_b [8...
0.183
0.036
0.1014
0.042
MP
Cs2Si2Se5
data_[Cs16Si16Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.8247] _cell_length_b [16.9059] _cell_length_c [9.9109...
2.515
0.0
0.5069
0.0
MP
Ba2La3Si3O12F
data_[Ba8La12Si12O48F4] 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 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 [P1] _cell_length_a...
4.109
0.0
0.6244
0.0
MP
Li4V3P8O29
data_[Li8V6P16O58] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.7763] _cell_length_b [9.7836] _...
0.98
0.054
0.3112
0.0577
MP
MnCd4S5
data_[Mn4Cd16S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.2038] _cell_length_b [20.7897] _cell_length_c [6.7643] _cel...
0.61
0.003
0.2332
0.0058
MP
Cs6K3AlSb4
data_[Cs12K6Al2Sb8] 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 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [11.1758] _cell_length_b ...
0.654
0.0
0.2437
0.0
MP
Ho4RuBr5
data_[Ho32Ru8Br40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_2/nnm] _cell_length_a [11.8291] _cell_length_b [11.8291] _cell_length_c [17....
0.251
0.0
0.1275
0.0