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mpdb-2prop_clean

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Database
stringclasses
1 value
Reduced Formula
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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
CrN2
data_[Cr32N64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0343] _cell_length_b [24.1166] _cell_length_c [12.5151] _cell_angle_alpha [90.0000] _ce...
0.148
0.372
0.0866
0.2424
MP
U2Co3O8
data_[U4Co6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.1587] _cell_length_b [10.3985] _cell_length_c [6.1434] _cell...
0.349
0.082
0.1609
0.0798
MP
Ca3Hf2AlFeSiO12
data_[Ca24Hf16Al8Fe8Si8O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_...
3.017
0.0
0.5496
0.0
MP
Mg8V5O16
data_[Mg8V5O16] 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 [P1] _cell_length_a [6.0381] _cell_length_b [6.0532] _cell_length_c [10.2958] _cell_a...
0.746
0.04
0.2645
0.0456
MP
Ga3Cu3SiSe8
data_[Ga3Cu3Si1Se8] 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 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-4] _cell_length_a [5.6790] _cell_length_b [5.67...
0.688
0.01
0.2516
0.0152
MP
Li2V6O15
data_[Li4V12O30] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7659] _cell_length_b [3.6716] _cell_length_c [10.4012] _ce...
0.071
0.045
0.0495
0.0501
MP
Co4OF11
data_[Co4O1F11] 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 [P1] _cell_length_a [5.0671] _cell_length_b [5.3504] _cell_length_c [7.2640] _cell_an...
0.634
0.101
0.239
0.0936
MP
I
data_[I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.1409] _cell_length_b [4.6033] _cell_length_c [9.8325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_ga...
0.985
0.0
0.3121
0.0
MP
Na4Th(MoO4)4
data_[Na16Th4Mo16O64] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.5607] _cell_length_b ...
3.962
0.0
0.6154
0.0
MP
HN
data_[H16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [9.0033] _cell_length_b [3.8282] _cell_length_c [8.6579] _cell_angle_alpha [90.0000] _cell_ang...
4.161
0.168
0.6275
0.1372
MP
TmVO4
data_[Tm4V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.1211] _cell_length_b [7.1211] _cell_length_c [6.3016] _c...
2.96
0.0
0.545
0.0
MP
LiSiBiO4
data_[Li8Si8Bi8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.1159] _cell_length_b [10....
2.951
0.06
0.5443
0.0626
MP
K5LiGe2O7
data_[K20Li4Ge8O28] 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 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 [6.3256] _cell_length_b [16....
3.32
0.0
0.5724
0.0
MP
Gd4Mo7O27
data_[Gd32Mo56O216] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [23.2897] _cell_length_b [14.9049] _cell_length_c [14.5623...
2.849
0.017
0.536
0.0232
MP
LiMnO
data_[Li1Mn1O1] 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 [P4mm] _cell_length_a [8.7046] _cell_length_b [8.7046] _cell_length_c [6.6330] _cell...
1.385
1.359
0.3774
0.5388
MP
Ta2NbTeI7
data_[Ta8Nb4Te4I28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.3308] _cell_length_b [7.700...
0.426
0.005
0.1843
0.0088
MP
Ca14AlSb11
data_[Ca112Al8Sb88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [16.7379] _cell_length_b [16.7379] _cell_length_c [22...
0.59
0.0
0.2283
0.0
MP
Li4Mn3Cr2O10
data_[Li4Mn3Cr2O10] 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 [P1] _cell_length_a [5.1245] _cell_length_b [5.2269...
0.318
0.173
0.1508
0.1403
MP
Rb2TeMo2(PO7)2
data_[Rb8Te4Mo8P8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 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 [Pbcn] _cell_length_a...
3.015
0.0
0.5494
0.0
MP
TmAgS2
data_[Tm3Ag3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9763] _cell_length_b [3.9763] _cell_length_c [18.5570] _cel...
2.163
0.04
0.4726
0.0456
MP
NaScP2(HO4)2
data_[Na8Sc8P16H16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 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 [Cc] _cell_length_a [...
4.879
0.008
0.667
0.0128
MP
Ti3Fe2Ni(PO4)6
data_[Ti9Fe6Ni3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 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 [R3] _cell_length_a ...
1.996
0.018
0.4547
0.0243
MP
Al6B5O18
data_[Al12B10O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P6_3/m] _cell_length_a [8.6546] _cell_length_b [8.6546] _cell_length_c [8.3095] _c...
0.463
0.095
0.1949
0.0893
MP
Li7Mn2Fe6(PO4)8
data_[Li7Mn2Fe6P8O32] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...
1.437
0.01
0.3848
0.0152
MP
AlPS4
data_[Al2P2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-42c] _cell_length_a [5.7586] _cell_length_b [5.7586] _cell_length_c [9.6713] _cell_...
2.834
0.0
0.5348
0.0
MP
Li7V3(SiO6)2
data_[Li14V6Si4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9617] _cell_length_b [8.595...
1.654
0.076
0.4141
0.0752
MP
FeH4C3O5
data_[Fe4H16C12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [Pc] _cell_length_a [9.8134] _cell_length_b [6.2893] ...
2.648
0.153
0.5189
0.128
MP
NaYSe2
data_[Na3Y3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1429] _cell_length_b [4.1429] _cell_length_c [21.1530] _cel...
1.843
0.0
0.4372
0.0
MP
Tm3Fe5O12
data_[Tm24Fe40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4529] _cell_length_b [12.4529] _cell_length_c [12.4529...
1.863
0.044
0.4396
0.0492
MP
RbIn(MoO4)2
data_[Rb4In4Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.6351] _cell_length_b [5.9...
3.756
0.007
0.6023
0.0115
MP
Ba5Eu5(Fe5O13)2
data_[Ba5Eu5Fe10O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 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 [8.7981] _cell_length_b [8.95...
0.038
0.066
0.0304
0.0675
MP
Ta2FeO6
data_[Ta4Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.8248] _cell_length_b [4.8248] _cell_length_c [9.2780] ...
2.733
0.0
0.5263
0.0
MP
ThTe2WO9
data_[Th16Te32W16O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [19.7495] _cell_length_b ...
3.134
0.014
0.5586
0.0199
MP
Li3VPCO7
data_[Li12V4P4C4O28] 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 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 ...
2.455
0.088
0.5014
0.0842
MP
Mn2ClO3
data_[Mn8Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9359] _cell_length_b [6.6854] _cell_length_c [8.5024] _cel...
0.281
0.036
0.1382
0.042
MP
Mg14MnCdO16
data_[Mg14Mn1Cd1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6358] _cell_length_b [8...
1.568
0.038
0.4028
0.0438
MP
KMg14BO16
data_[K1Mg14B1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4492] _cell_length_b [8.2158]...
2.534
0.218
0.5087
0.1661
MP
MnFe3Sn2(PO4)6
data_[Mn3Fe9Sn6P18O72] 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 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 ...
0.073
0.087
0.0506
0.0835
MP
Li4CO4
data_[Li16C4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.3354] _cell_length_b [7.2649] _cell_length_c [5.8699] _ce...
5.517
0.133
0.6979
0.1153
MP
Rb4Re6S13
data_[Rb16Re24S52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9619] _cell_length_b [16.9095] _cell_length_c [14.1553] ...
1.437
0.0
0.3848
0.0
MP
SiO2
data_[Si16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.0867] _cell_length_b [10.3434] _cell_length_c [9.0687] _cell_angle_alpha [90.0000] _cell_...
5.571
0.018
0.7003
0.0243
MP
Li6Cr3P8O29
data_[Li12Cr6P16O58] 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 [P1] _cell_length_a [9.8335] _cell_length_b [9.8340...
0.251
0.044
0.1275
0.0492
MP
Li2MnO2F
data_[Li8Mn4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.2641] _cell_length_b [8.7187] _...
0.982
0.092
0.3116
0.0871
MP
Sr3CrN4
data_[Sr24Cr8N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.6262] _cell_length_b [11.3624] _cell_length_c [10.2369] _...
1.537
0.0
0.3987
0.0
MP
Co2Hg2H3(SO5)2
data_[Co8Hg8H12S8O40] 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 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a ...
0.472
0.477
0.1974
0.2867
MP
Sn2H21C6ClO2
data_[Sn8H84C24Cl4O8] 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 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...
3.031
0.289
0.5507
0.2033
MP
Y2TeO6
data_[Y6Te3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [9.2102] _cell_length_b [9.2102] _cell_length_c [5.2177] _cell_...
3.084
0.011
0.5548
0.0164
MP
H2C3N2O3
data_[H8C12N8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2115] _cell_length_b [8.5994]...
2.733
0.088
0.5263
0.0842
MP
Mn2(SO4)3
data_[Mn8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [13.1459] _cell_length_b [8.3169] _cell_length_c [9.1945] _cel...
0.775
0.035
0.2707
0.0411
MP
B10H13CSN
data_[B40H52C4S4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7...
2.582
0.164
0.513
0.1348
MP
K3GeH3S3O2
data_[K6Ge2H6S6O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.80...
2.993
0.0
0.5477
0.0
MP
B5PH4Cl
data_[B80P16H64Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [12.6723] _cell_length_b [13.9...
4.271
0.027
0.6339
0.0335
MP
Li5VO4F
data_[Li10V2O8F2] 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 [Cm] _cell_length_a [9.4547] _cell_length_b [4.0207] _c...
1.531
0.046
0.3979
0.0509
MP
Sr7PbN6
data_[Sr28Pb4N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.8497] _cell_length_b [12.6418] _cell_length_c [13.6061] _...
0.611
0.134
0.2334
0.1159
MP
RbMg14AlO16
data_[Rb1Mg14Al1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4650] _cell_length_b [8.5...
0.69
0.197
0.252
0.1543
MP
Hf2ZnRh
data_[Hf4Zn2Rh2] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.1482] _cell_length_b [11.2196] _cell_length_c [15.8715] ...
0.109
3.297
0.0688
0.8233
MP
NaBeAs
data_[Na2Be2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8366] _cell_length_b [3.8366] _cell_length_c [9.0167]...
1.287
0.0
0.3627
0.0
MP
CeSe2
data_[Ce3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [4.9052] _cell_length_b [4.9052] _cell_length_c [11.7887] _cell_angle_alpha [90.0000] _cel...
0.724
0.034
0.2596
0.0402
MP
Cs2Mo(SO)2
data_[Cs8Mo4S8O8] 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 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 [12.1027] _cell_length_b [7.8876...
2.45
0.131
0.5009
0.114
MP
Y2AlN3
data_[Y16Al8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.5310] _cell_length_b [10.5541] _cell_length_c [11.1756] _ce...
1.343
0.179
0.3712
0.1438
MP
CaDyMnSnO6
data_[Ca2Dy2Mn2Sn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a...
0.951
0.063
0.3058
0.0651
MP
VO2F
data_[V4O8F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1010] _cell_length_b [5.3230] _cell_length_c [5.7450] _cell_a...
1.762
0.079
0.4275
0.0775
MP
Mg(H3Cl)2
data_[Mg2H12Cl4] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3666] _cell_length_b [11.0843] _cell_length_c [3.7747] _c...
1.382
0.567
0.3769
0.321
MP
K3VH6C4O13
data_[K6V2H12C8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 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 [P-1] _cell_length_a [7.89...
2.935
0.094
0.543
0.0886
MP
K2HfF6
data_[K12Hf6F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [13.3002] _cell_length_b [6.4770] _cell_length_c [13.5481] _cell...
2.799
0.134
0.5319
0.1159
MP
ZrMn2H12(O3F4)2
data_[Zr4Mn8H48O24F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 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 [C2/c] _cell_length_a...
3.689
0.02
0.598
0.0264
MP
Li3Fe2(PO4)3
data_[Li18Fe12P18O72] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.4239] _cell_length_b [8.42...
2.477
0.01
0.5034
0.0152
MP
Li5Fe3(OF5)2
data_[Li5Fe3O2F10] 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 [5.1506] _cell_length_b [5.5636] ...
1.794
0.083
0.4314
0.0805
MP
Na3GaN2
data_[Na48Ga16N32] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.8970] _cell_length_b [10.8970] _cell_length_c [10.8970]...
0.562
0.176
0.2213
0.142
MP
LaMg2H7
data_[La4Mg8H28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [6.3610] _cell_length_b [6.3610] _cell_length_c [9.5374] ...
2.645
0.0
0.5186
0.0
MP
Ca4Tl2CO9
data_[Ca8Tl4C2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.9072] _cell_length_b [18.499...
1.397
0.02
0.3791
0.0264
MP
ErNiSb
data_[Er4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3102] _cell_length_b [6.3102] _cell_length_c [6.3102] _c...
0.274
0.0
0.1358
0.0
MP
Cu3NiP2O9
data_[Cu12Ni4P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [P2_1/c] _cell_length_a [8.3163] _cell_length_b [10....
0.395
0.012
0.1751
0.0176
MP
Gd(ReO5)3
data_[Gd4Re12O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [14.8113] _cell_length_b [8.8307] _cell_length_c [11.5663]...
0.588
0.212
0.2278
0.1628
MP
Cd(W3Br7)2
data_[Cd4W24Br56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pn-3] _cell_length_a [13.7091] _cell_length_b [13.7091] _cell_length_c [13.7091] ...
2.052
0.0
0.4608
0.0
MP
KRe4O8F13
data_[K2Re8O16F26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [28.2116] _cell_length_b [5.4264] ...
3.142
0.006
0.5592
0.0101
MP
CaNdGa3O7
data_[Ca4Nd4Ga12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.2373] _cell_length_b [11...
3.204
0.015
0.5639
0.021
MP
Cs2LiPrI6
data_[Cs8Li4Pr4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.2875] _cell_length_b [12...
2.961
0.0
0.5451
0.0
MP
RbCeSe2
data_[Rb3Ce3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4189] _cell_length_b [4.4189] _cell_length_c [23.9779] _c...
0.048
0.0
0.0365
0.0
MP
Eu2C(NCl)2
data_[Eu4C2N4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6765] _cell_length_b [4.2270]...
0.936
0.0
0.303
0.0
MP
V5Bi17Pb5O43
data_[V10Bi34Pb10O86] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.4103] _cell_length_b [17.2...
0.006
0.03
0.007
0.0364
MP
MgSiO3
data_[Mg16Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.1299] _cell_length_b [8.9526] _cell_length_c [18.5341]...
4.801
0.018
0.663
0.0243
MP
AuCl2
data_[Au4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1505] _cell_length_b [7.3043] _cell_length_c [7.3505] _cell_angle_alpha [88.1772] _cell_an...
0.898
0.0
0.2957
0.0
MP
NaW6CCl18
data_[Na2W12C2Cl36] 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 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.2719] _cell_length_b [9.2...
0.105
0.0
0.0668
0.0
MP
Li2CaV12O32
data_[Li4Ca2V24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.1797] _cell_length_b [7.2613...
1.794
0.012
0.4314
0.0176
MP
Sb2AsAuXeF14
data_[Sb8As4Au4Xe4F56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length...
3.273
0.0
0.569
0.0
MP
S4(BrN)3
data_[S16Br12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4538] _cell_length_b [9.3331] _cell_length_c [18.6373] _...
1.73
0.178
0.4236
0.1432
MP
TaFeO4
data_[Ta4Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.6787] _cell_length_b [9.3841] _cell_length_c [5.1065] _c...
2.296
0.042
0.4861
0.0474
MP
UH12C4S3O8
data_[U4H48C16S12O32] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...
2.02
0.226
0.4573
0.1705
MP
CaZrAl9BO18
data_[Ca2Zr2Al18B2O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 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 [P6_3] _cell_length_...
4.892
0.003
0.6677
0.0058
MP
BaH2Cl2O7
data_[Ba4H8Cl8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [12.8790] _cell_length_b [8.031...
5.184
0.023
0.6822
0.0295
MP
SnC4N3O7
data_[Sn4C16N12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2981] _cell_length_b [12.1458...
0.268
0.676
0.1336
0.3589
MP
K2SO4
data_[K8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5963] _cell_length_b [5.8676] _cell_length_c [10.2586] _cell_a...
5.217
0.0
0.6838
0.0
MP
Cs2NaYBr6
data_[Cs8Na4Y4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5119] _cell_length_b [11...
4.218
0.0
0.6308
0.0
MP
Na3NiF6
data_[Na6Ni2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5124] _cell_length_b [5.7827] _cell_length_c [9.6366] _c...
0.636
0.0
0.2395
0.0
MP
ZnSiTc2
data_[Zn2Si2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7979] _cell_length_b [10.4700] _cell_length_c [14.8073] _...
0.395
3.075
0.1751
0.7992
MP
RbIn(WO4)2
data_[Rb1In1W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9788] _cell_length_b [5.9788...
4.265
0.043
0.6336
0.0483
MP
Y2ReO5
data_[Y8Re4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [8.5773] _cell_length_b [8.5773] _cell_length_c [5.6896] _cell_...
0.965
0.015
0.3084
0.021
MP
Nd(PO3)3
data_[Nd4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [8.6297] _cell_length_b [11.3240] _cell_length_c [7.4016] _c...
5.487
0.0
0.6965
0.0
MP
Li2VPO6
data_[Li8V4P4O24] 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 [Pna2_1] _cell_length_a [10.5059] _cell_length_b [4.702...
3.155
0.014
0.5602
0.0199