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mpdb-2prop_clean

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Database
stringclasses
1 value
Reduced Formula
stringlengths
1
25
CIF
stringlengths
762
8.74k
Bandgap (eV)
stringlengths
3
6
Energy Above Hull (eV)
stringlengths
3
5
norm_Bandgap (eV)
stringlengths
3
6
norm_Energy Above Hull (eV)
stringlengths
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6
MP
Fe2B2O5
data_[Fe4B4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.2835] _cell_length_b [6.2584] _cell_length_c [9.5346] _cell_a...
3.249
0.0
0.5673
0.0
MP
WO3
data_[W4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [5.4074] _cell_length_b [5.4074] _cell_length_c [7.8178] _cell_angle_alpha [90.0000] _cell_an...
1.332
0.006
0.3695
0.0101
MP
TbAgH2C2SO9
data_[Tb4Ag4H8C8S4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...
2.905
0.051
0.5406
0.0552
MP
Na8ThU(MoO4)8
data_[Na16Th2U2Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_...
0.255
0.029
0.129
0.0354
MP
TmTaO4
data_[Tm4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5647] _cell_length_b [5.3016] _cell_length_c [7.5492] _c...
3.73
0.019
0.6007
0.0254
MP
HgNO4
data_[Hg4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [6.6823] _cell_length_b [8.4558] _cell_length_c [9.3579] _cel...
0.001
0.175
0.0017
0.1414
MP
BaCr2O4
data_[Ba4Cr8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.0733] _cell_length_b [12.4396] _cell_length_c [5.2692] _ce...
2.239
0.0
0.4804
0.0
MP
Sr13Mn8O30
data_[Sr13Mn8O30] 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 [P1] _cell_length_a [8.5822] _cell_length_b [9.3651] _cell_length_c [10.2881] _cel...
0.482
0.581
0.2001
0.3261
MP
BaMnO3
data_[Ba6Mn6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [10.0546] _cell_length_b [10.0546] _cell_length_c [5.0455] ...
2.09
0.006
0.4649
0.0101
MP
NdHO
data_[Nd8H8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [7.9274] _cell_length_b [7.9274] _cell_length_c [5.5900] _cell...
2.001
0.0
0.4553
0.0
MP
LiMnH6O7
data_[Li2Mn2H12O14] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.7701] _cell_length_b [7.7...
2.166
0.072
0.4729
0.0722
MP
Na2ZnSe2
data_[Na8Zn4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3779] _cell_length_b [7.4254] _cell_length_c [7.2049] _...
2.24
0.001
0.4805
0.0024
MP
Na6BSe5O21
data_[Na24B4Se20O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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-4] _cell_length_a [10.2356] _cell_length_b [10.2...
0.012
0.076
0.0122
0.0752
MP
NaBi2Sb3O11
data_[Na4Bi8Sb12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3] _cell_length_a [9.6454] _cell_length_b [9.6...
2.457
0.001
0.5016
0.0024
MP
Ba2Mn(BO2)6
data_[Ba6Mn3B18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.1917] _cell_length_b [7.1917...
3.979
0.0
0.6165
0.0
MP
NaTa4Bi5O18
data_[Na2Ta8Bi10O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.5032] _cell_length_b [25.32...
2.931
0.008
0.5427
0.0128
MP
BaAl2Sb2O7
data_[Ba3Al6Sb6O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [R32] _cell_length_a [5.5114] _cell_length_b [5.511...
3.411
0.0
0.579
0.0
MP
Ce2Si2O7
data_[Ce8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 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 [5.4659] _cell_length_b [8.8249] _cell_length_c [14.3611] _...
0.07
0.0
0.0489
0.0
MP
V5NiO23
data_[V10Ni2O46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.7075] _cell_length_b [10.5693] _cell_length_c [10.7047] _cel...
0.195
0.637
0.1062
0.3457
MP
K2TiZnO4
data_[K16Ti8Zn8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [11.5121] _cell_length_b [5....
3.658
0.0
0.5959
0.0
MP
Zr3Sb4Pt3
data_[Zr12Sb16Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.4904] _cell_length_b [9.4904] _cell_length_c [9.4904]...
0.793
0.0
0.2745
0.0
MP
KRbMnV2O7
data_[K4Rb4Mn4V8O28] 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 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length...
2.591
0.001
0.5138
0.0024
MP
Te7(OF5)6
data_[Te7O6F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.1033] _cell_length_b [9.3129] _cell_length_c [9.3509] _cell_a...
2.363
0.008
0.4926
0.0128
MP
Lu3TaO7
data_[Lu12Ta4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.3942] _cell_length_b [7.2778] _cell_length_c [7.4395] _c...
3.366
0.06
0.5758
0.0626
MP
NaTaO3
data_[Na8Ta8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.8235] _cell_length_b [7.8941] _cell_length_c [7.9028] _cel...
2.389
0.003
0.4951
0.0058
MP
Cs2HCl
data_[Cs4H2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.9960] _cell_length_b [12.1192] _cell_length_c [17.1352] _c...
2.418
0.382
0.4979
0.2469
MP
CsMo3Cl7
data_[Cs4Mo12Cl28] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [10.1718] _cell_length_b [10.1718] _cell_length_c [15.0942...
2.587
0.0
0.5135
0.0
MP
BaU11(GeO19)2
data_[Ba2U22Ge4O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [10.2905] _cell_length_b [10....
1.602
0.049
0.4073
0.0535
MP
Li7Fe5OF15
data_[Li14Fe10O2F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.9624] _cell_length_b [10.070...
3.013
0.176
0.5493
0.142
MP
InH7N2OF4
data_[In4H28N8O4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_lengt...
4.087
0.089
0.623
0.0849
MP
KInSnSe4
data_[K8In8Sn8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0440] _cell_length_b [12...
1.741
0.0
0.425
0.0
MP
Ca4P2O9
data_[Ca16P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.0689] _cell_length_b [12.1017] _cell_length_c [9.5557] _cel...
4.747
0.0
0.6602
0.0
MP
La2P3(HO3)3
data_[La8P12H12O36] 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 [Pnma] _cell_length_a [8.4122] _cell_length_b [14.896...
4.507
0.034
0.6472
0.0402
MP
Sb4(TeSe)3
data_[Sb8Te6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [20.3195] _cell_length_b [4.2099] _cell_length_c [7.2856] _cel...
0.208
0.011
0.1113
0.0164
MP
Ca(HO)2
data_[Ca4H8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4681] _cell_length_b [6.1656] _cell_length_c [6.0506] _cell...
4.285
0.035
0.6347
0.0411
MP
CoHgC4(SeN)4
data_[Co2Hg2C8Se8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [I-4] _cell_length_a [...
0.491
0.261
0.2026
0.1891
MP
La2Cu(SeO3)4
data_[La4Cu2Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.8970] _cell_length_b [7...
0.613
0.0
0.2339
0.0
MP
Li4TiFe3O8
data_[Li8Ti2Fe6O16] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3518] _cell_length_b [6.0...
0.68
0.03
0.2497
0.0364
MP
MnV2Mo
data_[Mn2V4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6934] _cell_length_b [10.2300] _cell_length_c [13.4560] _ce...
0.004
4.174
0.0051
0.9062
MP
Cs2InBiBr6
data_[Cs8In4Bi4Br24] 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 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9506] _cell_length_b [...
0.853
0.002
0.2868
0.0042
MP
ZrSeO
data_[Zr4Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.8874] _cell_length_b [5.8874] _cell_length_c [5.8874] _cel...
1.957
0.035
0.4504
0.0411
MP
Li7Cr2P7O24
data_[Li14Cr4P14O48] 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/c] _cell_length_a [15.0709] _cell_length_b [5.0...
2.711
0.07
0.5244
0.0706
MP
K3AuF6
data_[K12Au4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2751] _cell_length_b [9.2751] _cell_length_c [9.2751] _cel...
0.735
0.124
0.2621
0.1093
MP
V3SiP5O19
data_[V12Si4P20O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [P6_3] _cell_length_a [14.5895] _cell_length_b [14.58...
2.056
0.009
0.4613
0.014
MP
Na2Ti2O5
data_[Na8Ti8O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [10.6549] _cell_length_b [5.6604] _cell_length_c [9.0536] _...
3.874
0.055
0.6099
0.0585
MP
K2Mo2P2O11
data_[K8Mo8P8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [10.0384] _cell_length_b [10.3004...
2.433
0.0
0.4993
0.0
MP
K4Sn(TeSe)2
data_[K16Sn4Te8Se8] 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 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.2458] _cell_length_b [10....
1.78
0.0
0.4297
0.0
MP
CaSnN2
data_[Ca4Sn4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.1934] _cell_length_b [7.7040] _cell_length_c [5.6917] _ce...
1.379
0.0
0.3765
0.0
MP
UH16C6Se(NO2)4
data_[U4H64C24Se4N16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...
1.49
0.197
0.3923
0.1543
MP
H4OF2
data_[H16O4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [3.5931] _cell_length_b [6.1052] _cell_length_c [11.3108] _cell...
7.062
0.0
0.7605
0.0
MP
Ba2NdBiO6
data_[Ba4Nd2Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7777] _cell_length_b [6.2...
1.683
0.0
0.4177
0.0
MP
Mg(GaS2)2
data_[Mg8Ga16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3917] _cell_length_b [10.3917] _cell_length_c [10.3917]...
1.645
0.129
0.4129
0.1127
MP
NaBiF6
data_[Na3Bi3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5061] _cell_length_b [5.5061] _cell_length_c [15.6260] _cel...
2.732
0.0
0.5262
0.0
MP
Rb10NaAl11Si13O48
data_[Rb10Na1Al11Si13O48] 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_lengt...
2.216
0.12
0.478
0.1067
MP
K2P2WO9
data_[K16P16W8O72] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.1231] _cell_length_b [8.2372]...
4.091
0.0
0.6233
0.0
MP
Ti(C5Cl)4
data_[Ti12C240Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [13.4222] _cell_length_b [19.4343] _cell_length_c [21.98...
1.104
0.31
0.3332
0.2136
MP
Cs2TiP4O13
data_[Cs4Ti2P8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [5.2197] _cell_length_b [8.1217]...
2.691
0.0
0.5226
0.0
MP
Sm2(MoO4)3
data_[Sm8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [7.7789] _cell_length_b [11.6953] _cell_length_c [11.6259] _...
3.25
0.0
0.5673
0.0
MP
Sr(ScTe2)2
data_[Sr4Sc8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.3072] _cell_length_b [4.2589] _cell_length_c [15.4740] ...
0.448
0.004
0.1906
0.0073
MP
CsAgH12C4S4(NO4)2
data_[Cs4Ag4H48C16S16N8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 ...
4.216
0.315
0.6307
0.216
MP
K2Al2B2O7
data_[K12Al12B12O42] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.0126] _cell_length_b [8.6662...
4.582
0.001
0.6513
0.0024
MP
Sb2H20(Cl4O3)3
data_[Sb8H80Cl48O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.5911] _cell_length_b [12....
1.742
0.0
0.4251
0.0
MP
W7(OF5)6
data_[W21O18F90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.3233] _cell_length_b [9.3233] _cell_length_c [28.7105] _cell_...
3.498
0.015
0.585
0.021
MP
PrLuO3
data_[Pr4Lu4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0103] _cell_length_b [8.3597] _cell_length_c [5.7706] _cel...
4.876
0.013
0.6668
0.0188
MP
CoH4(ClO)2
data_[Co2H8Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 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 [7.5008] _cell_length_b [8.5477]...
2.573
0.0
0.5122
0.0
MP
Lu2TiO5
data_[Lu8Ti4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0360] _cell_length_b [10.7425] _cell_length_c [10.3609] _c...
3.052
0.04
0.5523
0.0456
MP
LiH8C2S2NO5
data_[Li8H64C16S16N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...
5.805
0.252
0.7107
0.1845
MP
CaP2H6O7
data_[Ca2P4H12O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [6.8375] _cell_length_b [7.1295] ...
6.4
0.01
0.7355
0.0152
MP
Ba2DyInSe5
data_[Ba8Dy4In4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3216] _cell_length_b [...
1.126
0.006
0.3369
0.0101
MP
DyCuPbS3
data_[Dy4Cu4Pb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9295] _cell_length_b [13...
1.598
0.0
0.4068
0.0
MP
Li4Nb3V2Fe3O16
data_[Li4Nb3V2Fe3O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...
0.425
0.077
0.184
0.076
MP
LiCoSiO4
data_[Li4Co4Si4O16] 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 [Pna2_1] _cell_length_a [11.1086] _cell_length_b [5...
1.441
0.091
0.3854
0.0864
MP
TbSbPt
data_[Tb4Sb4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6338] _cell_length_b [6.6338] _cell_length_c [6.6338] _c...
0.097
0.0
0.0629
0.0
MP
Rb(BH)5
data_[Rb8B40H40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2818] _cell_length_b [11.4616] _cell_length_c [15.2953] _...
4.0
0.085
0.6178
0.082
MP
SnH4(ClO)2
data_[Sn4H16Cl8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 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 [9.2493] _cell_length_b [7.22...
3.824
0.006
0.6067
0.0101
MP
Li3VFe3O8
data_[Li6V2Fe6O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.9035] _cell_length_b [5.90...
1.216
0.086
0.3516
0.0827
MP
CdH6C4(S2O)2
data_[Cd4H24C16S16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 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 [C2/c] _cell_length_a [...
2.32
0.24
0.4884
0.1781
MP
Ce3Y4O12
data_[Ce6Y8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [27.6270] _cell_length_b [3.7591] _cell_length_c [5.4997] _cell_a...
1.503
0.068
0.3941
0.069
MP
Ba3ThSe7
data_[Ba6Th2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.8930] _cell_length_b [12.6478] _cell_length_c [9.6430] _...
0.923
0.0
0.3005
0.0
MP
Li8Nb2S9
data_[Li32Nb8S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2530] _cell_length_b [10.9195] _cell_length_c [18.7040] _c...
1.13
0.044
0.3376
0.0492
MP
RbH12AuC4(SO3)4
data_[Rb2H24Au2C8S8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...
2.101
0.297
0.4661
0.2073
MP
In2O3
data_[In8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.0827] _cell_length_b [5.5937] _cell_length_c [5.6884] _cell_angle_alpha [90.0000] _cell_an...
0.763
0.038
0.2681
0.0438
MP
BiP2O7
data_[Bi4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2397] _cell_length_b [8.6723] _cell_length_c [13.4280] _ce...
0.002
0.092
0.0029
0.0871
MP
Ba3Bi2F12
data_[Ba3Bi2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4043] _cell_length_b [4.4531] _cell_length_c [17.8417] _cell...
5.099
0.066
0.678
0.0675
MP
Zn(GaSe2)2
data_[Zn2Ga4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.6370] _cell_length_b [5.6370] _cell_length_c [11.0718] _ce...
1.4
0.0
0.3796
0.0
MP
MgVSiO5
data_[Mg2V2Si2O10] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1448] _cell_length_b [5.4074] ...
1.308
0.065
0.3659
0.0667
MP
KNi4(PO4)3
data_[K4Ni16P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [9.5883] _cell_length_b [16.403...
3.555
0.0
0.589
0.0
MP
GaAsO4
data_[Ga4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.0252] _cell_length_b [7.4207] _cell_length_c [7.1325] _c...
3.085
0.013
0.5549
0.0188
MP
Bi8(MoO7)3
data_[Bi32Mo12O84] 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 [8.7400] _cell_length_b [5.7225] _cell_length_c [40.3945]...
2.535
0.002
0.5088
0.0042
MP
LiSm(WO4)2
data_[Li2Sm2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2895] _cell_length_b [5.2895]...
4.154
0.062
0.6271
0.0643
MP
HfZnN2
data_[Hf1Zn1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2652] _cell_length_b [3.2652] _cell_length_c [5.3215] _cell...
2.318
0.0
0.4882
0.0
MP
MgAg2(PS3)2
data_[Mg4Ag8P8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.4049] _cell_length_b [11.019...
2.204
0.0
0.4768
0.0
MP
K2Na4Li2Ti4Mn3Fe(SiO3)16
data_[K2Na4Li2Ti4Mn3Fe1Si16O48] 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 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Si 1.9000 ...
1.758
0.007
0.4271
0.0115
MP
SrTaNO2
data_[Sr4Ta4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7311] _cell_length_b [5.7429] _...
0.7
0.014
0.2543
0.0199
MP
DyBO3
data_[Dy12B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 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 [7.2432] _cell_length_b [9.0368] _cell_length_c [9.9216] _cell...
5.054
0.028
0.6758
0.0345
MP
Fe3O4
data_[Fe24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.9240] _cell_length_b [16.1327] _cell_length_c [6.6171] _cell_angle_alpha [90.0000] _cell_...
1.002
0.143
0.3152
0.1217
MP
CsPr3CI6
data_[Cs2Pr6C2I12] 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 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.6567] _cell_length_b [9.7100]...
0.708
0.0
0.2561
0.0
MP
Ca(BO2)2
data_[Ca8B16O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [8.4341] _cell_length_b [14.0014] _cell_length_c [5.0555] _cel...
6.227
0.0
0.7285
0.0
MP
Zn(FeO2)2
data_[Zn6Fe12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [R3m] _cell_length_a [6.0553] _cell_length_b [6.0553] _cell_length_c [14.7974] _ce...
1.613
0.064
0.4088
0.0659
MP
BaSr(FeO2)4
data_[Ba1Sr1Fe4O8] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.9954] _cell_length_b [5.99...
0.532
0.492
0.2135
0.2926