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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
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norm_Energy Above Hull (eV)
stringlengths
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6
MP
Sr2HoUO6
data_[Sr8Ho4U4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6760] _cell_length_b [8.676...
0.909
0.097
0.2978
0.0907
MP
Li3Cr3(NiO6)2
data_[Li12Cr12Ni8O48] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7823] _cell_length_b [...
0.728
0.063
0.2605
0.0651
MP
Mg3H12SeO9
data_[Mg3H12Se1O9] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9106] _cell_length_b [10.2708]...
1.435
0.64
0.3846
0.3468
MP
As2PHBr3F11
data_[As4P2H2Br6F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...
3.514
0.155
0.5862
0.1293
MP
LaMo5O8
data_[La4Mo20O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [8.2868] _cell_length_b [9.3681] _cell_length_c [10.4575] ...
0.308
0.352
0.1474
0.2334
MP
Mg3H13C9NO13
data_[Mg12H52C36N4O52] 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 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_...
4.102
0.134
0.6239
0.1159
MP
V2Cu3H24(OF)12
data_[V2Cu3H24O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 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 [P-1] _cell_length_a [7...
0.008
0.021
0.0088
0.0275
MP
LaSm3(FeO3)4
data_[La1Sm3Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.4760] _cell_length_b [7.8247...
1.506
0.01
0.3945
0.0152
MP
Cs2InBiF6
data_[Cs8In4Bi4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.8634] _cell_length_b [9.8...
2.286
0.04
0.4851
0.0456
MP
Li2Fe2Si5O13
data_[Li4Fe4Si10O26] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5455] _cell_length_b [7.67...
3.537
0.036
0.5877
0.042
MP
Ca3AsN
data_[Ca12As4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7444] _cell_length_b [9.5694] _cell_length_c [6.7424] _cel...
0.894
0.0
0.2949
0.0
MP
Sb3RhPb4O13
data_[Sb9Rh3Pb12O39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.5776] _cell_length_b [7.57...
0.265
0.0
0.1326
0.0
MP
BaCa(CO3)2
data_[Ba2Ca2C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 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 [6.7061] _cell_length_b [5.2690...
4.773
0.014
0.6615
0.0199
MP
NaFeSO4F
data_[Na4Fe4S4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...
4.194
0.0
0.6294
0.0
MP
BaLuCo4O7
data_[Ba4Lu4Co16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Lu 1.2700 1.7500 1.0010 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.9956] _cell_length_b [...
0.808
0.012
0.2776
0.0176
MP
K2Ge3(BO5)2
data_[K8Ge12B8O40] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [16.1283] _cell_length_b [6.2643] ...
3.868
0.001
0.6095
0.0024
MP
Li3Sb(PO4)2
data_[Li9Sb3P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P-3] _cell_length_a [8.7468] _cell_length_b [8.7468]...
2.906
0.082
0.5407
0.0798
MP
LiCaRh
data_[Li4Ca4Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2100] _cell_length_b [6.2100] _cell_length_c [6.2100] _c...
0.253
0.322
0.1283
0.2194
MP
Er3Sc2Al3O12
data_[Er24Sc16Al24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.3833] _cell_length_b ...
4.864
0.0
0.6662
0.0
MP
RbCrClO3
data_[Rb4Cr4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 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 [8.2863] _cell_length_b [7....
2.816
0.058
0.5333
0.061
MP
Cs2InAsCl6
data_[Cs8In4As4Cl24] 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 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0212] _cell_length_b [...
1.352
0.114
0.3725
0.1026
MP
AlNiAg2F7
data_[Al4Ni4Ag8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2848] _cell_length_b [10.1...
1.97
0.0
0.4518
0.0
MP
ErMg149
data_[Er1Mg149] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [15.9639] _cell_length_b [15.9639] _cell_length_c [15.6034] _cell_angle_alpha [90.0000] _...
0.28
0.005
0.1379
0.0088
MP
LiCoPO4
data_[Li4Co4P4O16] 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 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 [5.1393] _cell_length_b [6.07...
3.073
0.081
0.5539
0.079
MP
Li3Mn2(CO3)4
data_[Li3Mn2C4O12] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3663] _cell_length_b [6.4357] ...
0.576
0.056
0.2248
0.0594
MP
La9Lu11(GaO4)12
data_[La18Lu22Ga24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [18.3992] _cell_length_b [13...
3.258
0.014
0.5679
0.0199
MP
Ba3Y2Br12
data_[Ba12Y8Br48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.5021] _cell_length_b [13.0082] _cell_length_c [19.1484...
3.546
0.056
0.5883
0.0594
MP
LiFe8(BO3)8
data_[Li1Fe8B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2430] _cell_length_b [9.1028] ...
1.267
0.086
0.3596
0.0827
MP
Li2Mn3F8
data_[Li6Mn9F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.3264] _cell_length_b [6.3264] _cell_length_c [15.3032] _ce...
3.381
0.092
0.5768
0.0871
MP
Mn9(PO4)8
data_[Mn9P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P-1] _cell_length_a [8.9234] _cell_length_b [8.9819] _cell_length_c [9.2842] _cell_a...
0.244
0.044
0.125
0.0492
MP
Cs2Se
data_[Cs12Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7412] _cell_length_b [5.7412] _cell_length_c [33.4281] _cell_angle_alpha [90.0000] _cell...
1.575
0.069
0.4038
0.0698
MP
CsSbWO6
data_[Cs4Sb4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.3274] _cell_length_b [7.4339...
0.114
0.0
0.0711
0.0
MP
MnNiP2O7
data_[Mn2Ni2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [C2] _cell_length_a [6.5987] _cell_length_b [8.4816] ...
3.029
0.002
0.5505
0.0042
MP
TbGaO3
data_[Tb4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6040] _cell_length_b [7.6596] _cell_length_c [5.3210] _cel...
3.922
0.047
0.6129
0.0518
MP
LaNb2CuBrO7
data_[La4Nb8Cu4Br4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length...
0.231
0.04
0.1201
0.0456
MP
K2ZnCl4
data_[K8Zn4Cl16] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0521] _cell_length_b [7.4005] _cell_length_c [12.7451] _ce...
4.396
0.014
0.6411
0.0199
MP
Nd2Si2O7
data_[Nd8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [6.7374] _cell_length_b [6.8226] _cell_length_c [12.9525] _...
4.776
0.006
0.6617
0.0101
MP
SiH17C11N
data_[Si2H34C22N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6674] _cell_length_b [8.5463] ...
4.014
0.101
0.6186
0.0936
MP
K2B2Se7
data_[K8B8Se28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.9129] _cell_length_b [7.3033] _cell_length_c [12.5670] _cel...
1.641
0.0
0.4124
0.0
MP
RbLaTa2O7
data_[Rb1La1Ta2O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9104] _cell_length_b [3.9...
2.285
0.021
0.485
0.0275
MP
Te(HO)6
data_[Te2H12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.5491] _cell_length_b [5.5491] _cell_length_c [8.9497] _cell...
1.573
0.191
0.4035
0.1509
MP
MgTi3ZnNiO9
data_[Mg2Ti6Zn2Ni2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a...
3.069
0.011
0.5536
0.0164
MP
Sm2MgSe4
data_[Sm8Mg4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6892] _cell_length_b [8.6892] _cell_length_c [9.1038] _...
1.763
0.079
0.4277
0.0775
MP
KGaBr4
data_[K18Ga18Br72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [23.0009] _cell_length_b [23.0009] _cell_length_c [9.0911] _...
3.666
0.0
0.5964
0.0
MP
VXe2F17
data_[V4Xe8F68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.1634] _cell_length_b [9.0204] _cell_length_c [18.2731] _cell...
2.444
0.0
0.5003
0.0
MP
TiFeO4
data_[Ti4Fe4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [5.3822] _cell_length_b [9.5955] _cell_length_c [5.3899] _cel...
0.317
0.117
0.1505
0.1046
MP
Li2Ti7O15
data_[Li4Ti14O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2443] _cell_length_b [2.9896] _cell_length_c [9.5541] _c...
1.536
0.079
0.3986
0.0775
MP
Fe13Si2(SbO14)2
data_[Fe13Si2Sb2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6458] _cell_length_b [8.96...
0.017
0.279
0.0161
0.1983
MP
O2
data_[O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.7247] _cell_length_b [4.7297] _cell_length_c [4.6260] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7117] _cell_angle_g...
1.426
0.002
0.3833
0.0042
MP
Ni4P2O9
data_[Ni16P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [6.4947] _cell_length_b [11.1027] _cell_length_c [9.2352] _c...
3.227
0.037
0.5656
0.0429
MP
CaAl2Si3W3O10
data_[Ca4Al8Si12W12O40] 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 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a...
0.176
0.96
0.0985
0.4435
MP
K2Sm2As2Se9
data_[K16Sm16As16Se72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.6544] _cell_length_b [...
1.204
0.0
0.3497
0.0
MP
RbPbBr3
data_[Rb4Pb4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5160] _cell_length_b [15.0682] _cell_length_c [11.3429] ...
2.821
0.0
0.5337
0.0
MP
ThP2(HO4)2
data_[Th8P16H16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 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 [Pbca] _cell_length_a [8.7568] _cell_length_b [9.5769...
0.489
0.876
0.2021
0.4203
MP
KCr3BiO12
data_[K2Cr6Bi2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9673] _cell_length_b [7.3043]...
0.475
0.109
0.1982
0.0992
MP
Ca2AlBiO5
data_[Ca8Al4Bi4O20] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [16.4493] _cell_length_b [6.018...
2.405
0.139
0.4967
0.1192
MP
Ho2S3
data_[Ho12S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.8708] _cell_length_b [6.8708] _cell_length_c [18.4435] _cell_angle_alpha [90.0000] _cell_...
2.474
0.008
0.5032
0.0128
MP
DyInO3
data_[Dy1In1O3] 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 [Pm-3m] _cell_length_a [4.1217] _cell_length_b [4.1217] _cell_length_c [4.1217] _cel...
1.537
0.699
0.3987
0.3664
MP
Li3V5(H8O11)2
data_[Li12V20H64O88] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [10.5024] _cell_length_b [17.8...
2.454
0.024
0.5013
0.0305
MP
Mg14MnCoO16
data_[Mg14Mn1Co1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5404] _cell_length_b [8...
1.403
0.016
0.38
0.0221
MP
LaSm3O6
data_[La6Sm18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.5218] _cell_length_b [3.6737] _cell_length_c [18.0584] _ce...
3.736
0.039
0.601
0.0447
MP
Ba(BO2)2
data_[Ba18B36O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [12.6718] _cell_length_b [12.6718] _cell_length_c [13.0937] _c...
4.785
0.0
0.6621
0.0
MP
Mo2WS6
data_[Mo2W1S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1879] _cell_length_b [3.1879] _cell_length_c [29.1005] _cell_...
1.307
0.005
0.3658
0.0088
MP
Ca3Si4(SnO7)2
data_[Ca12Si16Sn8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.5193] _cell_length_b [7...
2.897
0.069
0.54
0.0698
MP
DyCu(MoO4)2
data_[Dy8Cu8Mo16O64] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.8839] _cell_length_b [14....
2.013
0.013
0.4566
0.0188
MP
HfTe3O8
data_[Hf8Te24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [11.5204] _cell_length_b [11.5204] _cell_length_c [11.5204] ...
3.894
0.0
0.6112
0.0
MP
Tl2SnCl6
data_[Tl8Sn4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2627] _cell_length_b [10.2627] _cell_length_c [10.2627...
2.481
0.0
0.5038
0.0
MP
CrO2
data_[Cr3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9799] _cell_length_b [2.9799] _cell_length_c [14.3699] _cell_angle_alpha [90.0000] _cell_an...
0.369
0.208
0.1672
0.1606
MP
RbSmH8(SO6)2
data_[Rb4Sm4H32S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...
5.194
0.0
0.6827
0.0
MP
Li3Mn2P2(CO7)2
data_[Li6Mn4P4C4O28] 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 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 [8...
0.96
0.028
0.3075
0.0345
MP
Bi2O3
data_[Bi8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [5.2541] _cell_length_b [12.8117] _cell_length_c [5.7246] _cell_angle_alpha [90.0000] _cell_a...
2.277
0.017
0.4842
0.0232
MP
DyAg(WO4)2
data_[Dy4Ag4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0654] _cell_length_b [10.82...
3.12
0.0
0.5576
0.0
MP
Li4Ti3Cr3(NiO8)2
data_[Li8Ti6Cr6Ni4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...
0.915
0.064
0.299
0.0659
MP
Li3Co2O5
data_[Li6Co4O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9514] _cell_length_b [5.0258] _cell_length_c [7.5626] _cell...
1.058
0.028
0.3252
0.0345
MP
CaCr(GeO3)2
data_[Ca2Cr2Ge4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4838] _cell_length_b [6.830...
0.69
0.08
0.252
0.0783
MP
KI
data_[K4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0253] _cell_length_b [8.5105] _cell_length_c [8.6766] _cell_angle_alpha [90.0000] _cell_angle...
3.745
0.019
0.6016
0.0254
MP
Na3SbS3
data_[Na12Sb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [8.7197] _cell_length_b [8.7197] _cell_length_c [8.7197] _c...
2.395
0.0
0.4957
0.0
MP
K2CoPCO7
data_[K4Co2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 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/m] _cell_length_a [...
0.936
0.032
0.303
0.0383
MP
Cs3InBr6
data_[Cs12In4Br24] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.2298] _cell_length_b [12.2298] _cell_length_c [12.229...
2.673
0.001
0.5211
0.0024
MP
TiVO4
data_[Ti2V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.8694] _cell_length_b [3.7270] _cell_length_c [9.7320] _cell...
1.516
0.052
0.3958
0.056
MP
NaMg3(SiO3)4
data_[Na4Mg12Si16O48] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.2863] _cell_length_b [18...
3.266
0.146
0.5685
0.1236
MP
Zr3AgHg3F20
data_[Zr6Ag2Hg6F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [10.8765] _cell_length_b [1...
0.752
0.0
0.2658
0.0
MP
UH4(NO5)2
data_[U4H16N8O40] 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 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 [13.9066] _cell_length_b [8.7639...
2.205
0.0
0.4769
0.0
MP
BaPt2S3
data_[Ba4Pt8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [6.8894] _cell_length_b [6.8894] _cell_length_c [12.4247]...
0.979
0.001
0.311
0.0024
MP
Fe7(AsO4)6
data_[Fe7As6O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6973] _cell_length_b [8.2344] _cell_length_c [9.8317] _cell...
1.525
0.0
0.3971
0.0
MP
Li3Sb
data_[Li6Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6900] _cell_length_b [4.6900] _cell_length_c [8.3472] _cell_angle_alpha [90.0000] _ce...
0.483
0.0
0.2004
0.0
MP
KNa2Si12(BO10)3
data_[K2Na4Si24B6O60] 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 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mcc] _cell_length_...
5.136
0.001
0.6799
0.0024
MP
Li3V(H4O3)4
data_[Li6V2H32O24] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.3523] _cell_length_b [6.5438] _...
3.992
0.01
0.6173
0.0152
MP
Te7RhCl7
data_[Te14Rh2Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.5547] _cell_length_b [10.4102] _cell_length_c [11.7584] ...
1.401
0.058
0.3797
0.061
MP
K3V5Te4(HO3)8
data_[K6V10Te8H16O48] 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 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [...
2.252
0.015
0.4817
0.021
MP
Sr2VN3
data_[Sr16V8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.7556] _cell_length_b [11.0740] _cell_length_c [12.3616] _ce...
1.518
0.0
0.3961
0.0
MP
CaZrO3
data_[Ca1Zr1O3] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1601] _cell_length_b [4.1601] _cell_length_c [4.1601] _cel...
3.212
0.192
0.5645
0.1514
MP
GeP
data_[Ge12P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5183] _cell_length_b [3.6833] _cell_length_c [9.3956] _cell_angle_alpha [90.0000] _cell_...
0.489
0.0
0.2021
0.0
MP
Li5SbS4
data_[Li10Sb2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9152] _cell_length_b [7.1434] _cell_length_c [13.4773] _ce...
1.333
0.053
0.3697
0.0569
MP
Fe2B(PO4)3
data_[Fe4B2P6O24] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.1270] _cell_length_b [8.1270...
2.025
0.013
0.4579
0.0188
MP
Ba2GaSbS5
data_[Ba8Ga4Sb4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3517] _cell_length_b [8.9...
2.397
0.0
0.4959
0.0
MP
Na2V3O7
data_[Na12V18O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [11.1047] _cell_length_b [11.1047] _cell_length_c [9.6913] _c...
2.51
0.001
0.5065
0.0024
MP
BaTb2Mn2O7
data_[Ba4Tb8Mn8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6692] _cell_length_b [19.9...
0.673
0.022
0.2481
0.0285
MP
Sm2CdSe4
data_[Sm8Cd4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7744] _cell_length_b [8.7744] _cell_length_c [9.1675] _...
1.045
0.105
0.3229
0.0964
MP
LiMnPO4
data_[Li4Mn4P4O16] 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 [Pbcn] _cell_length_a [4.4010] _cell_length_b [14.704...
3.535
0.059
0.5876
0.0618