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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
Ba4Sm4Zn3PtO15
data_[Ba8Sm8Zn6Pt2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_leng...
2.489
0.008
0.5045
0.0128
MP
CsSi2BO6
data_[Cs16Si32B16O96] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [13.1868] _cell_length_b...
5.392
0.0
0.6921
0.0
MP
K3Nb3(BO6)2
data_[K3Nb3B2O12] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [8.9168] _cell_length_b [8.9168] ...
2.338
0.0
0.4902
0.0
MP
Mg(FeO2)2
data_[Mg14Fe28O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0147] _cell_length_b [6.0246] _cell_length_c [34.6417] _ce...
0.79
0.111
0.2739
0.1005
MP
NaLi2BO3
data_[Na8Li16B8O24] 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 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 [4.9781] _cell_length_b [12....
4.148
0.0
0.6267
0.0
MP
Li8Cr2O9
data_[Li32Cr8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7366] _cell_length_b [8.6510] _cell_length_c [14.7420] _ce...
0.696
0.076
0.2534
0.0752
MP
CsUF6
data_[Cs3U3F18] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.2567] _cell_length_b [8.2567] _cell_length_c [8.6313] _cell_a...
0.94
0.0
0.3038
0.0
MP
K2SnS3
data_[K4Sn2S6] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8959] _cell_length_b [7.6223] _cell_length_c [8.3768] _cell_an...
2.244
0.0
0.4809
0.0
MP
Ce2ZrO6
data_[Ce4Zr2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7849] _cell_length_b [3.7849] _cell_length_c [16.1115] _...
2.04
0.054
0.4595
0.0577
MP
NbSeI3
data_[Nb8Se8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4206] _cell_length_b [14.9917] _cell_length_c [13.8422] _c...
0.627
0.0
0.2373
0.0
MP
AgSbC6N4(OF3)2
data_[Ag4Sb4C24N16O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 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_...
1.466
0.283
0.3889
0.2004
MP
Ba2Fe2Se2OF2
data_[Ba4Fe4Se4O2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_...
1.81
0.004
0.4333
0.0073
MP
KAlH2CO5
data_[K4Al4H8C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 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 [Cmcm] _cell_length_a [6....
5.085
0.0
0.6774
0.0
MP
PbS2
data_[Pb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.1759] _cell_length_b [6.1759] _cell_length_c [7.6377] _cell_angle_alpha [90.0000] _cell_a...
0.083
0.0
0.0558
0.0
MP
Li2TlHg
data_[Li4Tl2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.3481] _cell_length_b [11.7687] _cell_length_c [16.6765] ...
0.088
1.031
0.0584
0.4622
MP
Cs(Bi2Te3)2
data_[Cs8Bi32Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [52.6096] _cell_length_b [4.4598] _cell_length_c [14.6310] _...
0.848
0.0
0.2858
0.0
MP
BaCdGeS4
data_[Ba32Cd32Ge32S128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [21.6402] _cell_length_b ...
2.673
0.0
0.5211
0.0
MP
Li4Mn3FeO8
data_[Li12Mn9Fe3O24] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9303] _cell_length_b [5.9...
0.146
0.069
0.0857
0.0698
MP
Li2V3SnO8
data_[Li6V9Sn3O24] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0358] _cell_length_b [6.0358...
0.03
0.045
0.0252
0.0501
MP
K2LiAlH6
data_[K12Li6Al6H36] 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 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6180] _cell_length_b [5.618...
2.576
0.0
0.5125
0.0
MP
Ca2BClO3
data_[Ca8B4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 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_a [3.9837] _cell_length_b [8.75...
4.577
0.0
0.6511
0.0
MP
RbLiB4O7
data_[Rb8Li8B32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [8.8113] _cell_length_b ...
5.141
0.0
0.6801
0.0
MP
CdHg2SeO6
data_[Cd2Hg4Se2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9361] _cell_length_b [7.351...
0.999
0.017
0.3147
0.0232
MP
Sr(ClO2)2
data_[Sr4Cl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ccce] _cell_length_a [6.0576] _cell_length_b [13.3007] _cell_length_c [6.0315] _ce...
2.428
0.218
0.4988
0.1661
MP
BaSiP4(HO7)2
data_[Ba1Si1P4H2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 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 [4...
5.748
0.0
0.7082
0.0
MP
TlGaO3
data_[Tl4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4983] _cell_length_b [7.8743] _cell_length_c [5.3524] _cel...
0.932
0.07
0.3022
0.0706
MP
Li4Cr3P4O15
data_[Li16Cr12P16O60] 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 [Pna2_1] _cell_length_a [18.1628] _cell_length_b [...
2.617
0.047
0.5161
0.0518
MP
Sb2(SO4)3
data_[Sb12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.3034] _cell_length_b [9.3034] _cell_length_c [22.8064] _ce...
3.101
0.015
0.5561
0.021
MP
V2O5
data_[V8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6091] _cell_length_b [10.8339] _cell_length_c [11.5355] _cell_angle_alpha [90.0000] _cell_an...
2.421
0.033
0.4982
0.0392
MP
Li2TeO3
data_[Li8Te4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1512] _cell_length_b [9.6751] _cell_length_c [7.4772] _cel...
3.342
0.007
0.574
0.0115
MP
Zn4CuN3
data_[Zn16Cu4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4171] _cell_length_b [6.9362] _cell_length_c [12.0579] _cel...
0.698
0.174
0.2538
0.1408
MP
Rb9Na2Al11Si13O48
data_[Rb9Na2Al11Si13O48] 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 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...
2.456
0.115
0.5015
0.1033
MP
HfSnO3
data_[Hf6Sn6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4501] _cell_length_b [5.4501] _cell_length_c [20.2800] _cel...
2.368
0.069
0.4931
0.0698
MP
NbVO4
data_[Nb4V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [5.5886] _cell_length_b [5.6242] _cell_length_c [9.8519] _cel...
0.647
0.023
0.2421
0.0295
MP
Ho2MgS4
data_[Ho16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.1360] _cell_length_b [11.1360] _cell_length_c [11.1360]...
1.966
0.0
0.4514
0.0
MP
Ba2La2Mn(WO6)2
data_[Ba6La6Mn3W6O36] 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 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a...
1.506
0.074
0.3945
0.0737
MP
Na10(WO3)13
data_[Na10W13O39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8581] _cell_length_b [8.8348] _cell_length_c [14.2404] _cel...
0.323
0.014
0.1524
0.0199
MP
Cs2MnV2(BrO3)2
data_[Cs4Mn2V4Br4O12] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a...
1.858
0.015
0.439
0.021
MP
Nd3Bi4Au3
data_[Nd12Bi16Au12] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [10.3446] _cell_length_b [10.3446] _cell_length_c [10.34...
0.342
0.0
0.1586
0.0
MP
HgC2(SeN)2
data_[Hg2C4Se4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1606] _cell_length_b [4.523...
2.21
0.276
0.4774
0.1968
MP
InCu(PSe3)2
data_[In2Cu2P4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.4500] _cell_length_b [6.4...
0.209
0.017
0.1117
0.0232
MP
TlHg3Sb2Br3
data_[Tl4Hg12Sb8Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.7636] _cell_length_b [1...
0.647
0.0
0.2421
0.0
MP
AlICl6
data_[Al2I2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.3543] _cell_length_b [11.8625] _cell_length_c [7.4360] _ce...
2.291
0.0
0.4856
0.0
MP
Li4Fe3Sb(PO4)4
data_[Li4Fe3Sb1P4O16] 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 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 [Pm] _cell_length_a [...
0.346
0.095
0.1599
0.0893
MP
NaMg2(SO4)3
data_[Na4Mg8S12O48] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.1137] _cell_length_b [8.61...
0.005
0.001
0.0061
0.0024
MP
Na2SnTeO6
data_[Na4Sn2Te2O12] 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 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 [5.4947] _cell_length_b [5....
1.243
0.039
0.3559
0.0447
MP
Ga3Te3As
data_[Ga6Te6As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [4.1534] _cell_length_b [16.8355] _cell_length_c [6.0455] ...
0.176
0.028
0.0985
0.0345
MP
DyInO3
data_[Dy6In6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [6.3722] _cell_length_b [6.3722] _cell_length_c [12.3401] _...
1.987
0.004
0.4537
0.0073
MP
ZnCrO4
data_[Zn4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5908] _cell_length_b [8.4537] _cell_length_c [6.3901] _cel...
2.091
0.0
0.465
0.0
MP
Ti3Cu2Sn(PO4)6
data_[Ti9Cu6Sn3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a ...
0.565
0.018
0.222
0.0243
MP
LiMn3(P3O10)2
data_[Li4Mn12P24O80] 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 [C222_1] _cell_length_a [10.2096] _cell_length_b [1...
0.616
0.04
0.2347
0.0456
MP
Li6Mn5Fe(BO3)6
data_[Li12Mn10Fe2B12O36] 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 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 [Pm] _cell_length_...
2.611
0.004
0.5156
0.0073
MP
LiVPO4
data_[Li8V8P8O32] 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 [Fdd2] _cell_length_a [5.6574] _cell_length_b [11.5352]...
2.762
0.083
0.5287
0.0805
MP
Li7Mn11O24
data_[Li7Mn11O24] 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 [5.8144] _cell_length_b [8.5369] _cell_length_c [10.0326] _ce...
0.91
0.041
0.298
0.0465
MP
Li3Fe2(CO3)4
data_[Li6Fe4C8O24] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.1263] _cell_length_b [9.7257...
1.266
0.086
0.3595
0.0827
MP
HBr
data_[H4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [3.3538] _cell_length_b [8.0776] _cell_length_c [8.5088] _cell_angle_alpha [90.0000] _cell_ang...
1.483
0.31
0.3913
0.2136
MP
LiZrPCO7
data_[Li2Zr2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [...
4.169
0.053
0.6279
0.0569
MP
LiCoSiO4
data_[Li12Co12Si12O48] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6378] _cell_length_b ...
1.413
0.092
0.3814
0.0871
MP
Na2CeF6
data_[Na2Ce1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [6.0359] _cell_length_b [6.0359] _cell_length_c [3.7885] _cell...
2.226
0.0
0.4791
0.0
MP
AgBr
data_[Ag2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.1122] _cell_length_b [4.1547] _cell_length_c [5.8458] _cell_angle_alpha [90.0000] _cell...
0.699
0.072
0.2541
0.0722
MP
Li4Mn3Cr(PO4)4
data_[Li4Mn3Cr1P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [...
2.458
0.003
0.5017
0.0058
MP
PH3NF5
data_[P4H12N4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8667] _cell_length_b [9.3989]...
7.067
0.0
0.7607
0.0
MP
Ag2Hg7(P4I3)2
data_[Ag4Hg14P16I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4363] _cell_length_b [11....
0.744
0.013
0.264
0.0188
MP
PaAgO3
data_[Pa1Ag1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3466] _cell_length_b [4.3466] _cell_length_c [4.3466] _cel...
0.915
0.0
0.299
0.0
MP
SnPbS2
data_[Sn3Pb3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1929] _cell_length_b [4.1929] _cell_length_c [20.5600] _cel...
0.002
0.025
0.0029
0.0315
MP
Sr3NbGa3(SiO7)2
data_[Sr3Nb1Ga3Si2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length...
3.424
0.0
0.5799
0.0
MP
Sr7Mn4O15
data_[Sr14Mn8O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [6.8945] _cell_length_b [9.7704] _cell_length_c [10.5889] _cel...
1.575
0.001
0.4038
0.0024
MP
FeWO4
data_[Fe2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [4.8203] _cell_length_b [5.7695] _cell_length_c [5.1153] _cell_a...
2.401
0.0
0.4963
0.0
MP
CSeN
data_[C8Se8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.0831] _cell_length_b [6.5357] _cell_length_c [15.7025] ...
2.199
0.296
0.4763
0.2068
MP
Na2ZnCl4
data_[Na8Zn4Cl16] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9300] _cell_length_b [8.1449] _cell_length_c [6.4709] _...
4.576
0.0
0.651
0.0
MP
Na3Si2PO8
data_[Na12Si8P4O32] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.2648] _cell_length_b ...
3.155
0.668
0.5602
0.3562
MP
TbTaO4
data_[Tb4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [7.0935] _cell_length_b [11.1053] _cell_length_c [5.1233] _ce...
4.124
0.004
0.6253
0.0073
MP
SrAlH3
data_[Sr1Al1H3] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5855] _cell_length_b [4.5855] _cell_length_c [4.5855] _cel...
0.074
0.699
0.0511
0.3664
MP
CsHoZnSe3
data_[Cs4Ho4Zn4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1717] _cell_length_b [16...
2.13
0.0
0.4692
0.0
MP
Li2TiCo3O8
data_[Li16Ti8Co24O64] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [12.0394] _cell_length_b [12....
0.145
0.093
0.0853
0.0879
MP
Na2CeH2C5O11
data_[Na8Ce4H8C20O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...
0.202
0.034
0.109
0.0402
MP
Cs2InAgCl6
data_[Cs8In4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6804] _cell_length_b [...
1.342
0.0
0.371
0.0
MP
BaSrHg2
data_[Ba2Sr2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.2019] _cell_length_b [14.5810] _cell_length_c [17.6278] ...
0.014
1.311
0.0138
0.5285
MP
NaIO4
data_[Na4I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.4575] _cell_length_b [3.8791] _cell_length_c [9.2363] _cell_a...
0.73
0.362
0.261
0.2379
MP
KRuN
data_[K3Ru3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2872] _cell_length_b [3.2872] _cell_length_c [16.8087] _cell_a...
0.565
0.123
0.222
0.1087
MP
La2O3
data_[La12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7637] _cell_length_b [3.7981] _cell_length_c [9.2243] _cell_angle_alpha [90.0000] _cell_...
3.411
0.031
0.579
0.0374
MP
Sr2B5ClO9
data_[Sr8B20Cl4O36] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnn2] _cell_length_a [11.4543] _cell_length_b [11.5...
5.336
0.0
0.6895
0.0
MP
Y3Mg2MoS8
data_[Y9Mg6Mo3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8383] _cell_length_b [7.8383...
0.519
0.113
0.2101
0.1019
MP
Cs3YO3
data_[Cs12Y4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0296] _cell_length_b [12.9849] _cell_length_c [7.6857] _cel...
2.486
0.012
0.5043
0.0176
MP
NaMnVO4
data_[Na4Mn4V4O16] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.7122] _cell_length_b [6.9546...
2.362
0.0
0.4925
0.0
MP
K2ZnN12
data_[K16Zn8N96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [11.3782] _cell_length_b [14.5336] _cell_length_c [11.8217] _c...
3.711
0.17
0.5994
0.1384
MP
Fe2As2H2PbO10
data_[Fe4As4H4Pb2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 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 [C2/m] _cell_length_a...
1.653
0.019
0.4139
0.0254
MP
Ba3Sr(ClF)4
data_[Ba3Sr1Cl4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3884] _cell_length_b [4.388...
5.585
0.01
0.701
0.0152
MP
LaP3(HO)6
data_[La2P6H12O12] 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 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 [6.9368] _cell_length_b [7.2995] ...
1.278
0.12
0.3613
0.1067
MP
K(PO4)2
data_[K4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1740] _cell_length_b [11.4653] _cell_length_c [9.9477] _cell...
0.003
0.286
0.004
0.2019
MP
Ca3MnCSO25
data_[Ca6Mn2C2S2O50] 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 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 [P6_3] _cell_length_a [...
0.249
0.733
0.1268
0.3774
MP
Rb2SbAuS4
data_[Rb8Sb4Au4S16] 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 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [7.0309] _cell_length_b [20.5...
1.588
0.0
0.4055
0.0
MP
Cd3B4(PbO4)3
data_[Cd6B8Pb6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [10.1471] _cell_length_b [10....
2.655
0.0
0.5195
0.0
MP
Cs3TbF6
data_[Cs12Tb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.0980] _cell_length_b [10.0980] _cell_length_c [10.0980]...
5.745
0.0
0.7081
0.0
MP
ZnCdAu2
data_[Zn2Cd2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.3280] _cell_length_b [11.5096] _cell_length_c [16.2774] ...
1.011
0.956
0.3169
0.4425
MP
Er2Si2O7
data_[Er4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7479] _cell_length_b [10.8117] _cell_length_c [5.5885] _...
4.918
0.001
0.669
0.0024
MP
Li2Cr4O13
data_[Li8Cr16O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6756] _cell_length_b [6.8394] _cell_length_c [14.0580] _...
1.451
0.059
0.3868
0.0618
MP
Eu3(AlP2)2
data_[Eu12Al8P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9976] _cell_length_b [10.1075] _cell_length_c [6.5779] _...
0.027
0.0
0.0232
0.0
MP
Cu2WS4
data_[Cu2W1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [5.4556] _cell_length_b [5.4556] _cell_length_c [5.6990] _cell_...
1.444
0.004
0.3858
0.0073
MP
K3P2H(O3F)2
data_[K12P8H4O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 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 [Cc] _cell_length_a [8.087...
4.985
0.012
0.6724
0.0176