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mpdb-2prop_clean

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Database
stringclasses
1 value
Reduced Formula
stringlengths
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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
Ni2As2O9
data_[Ni8As8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5191] _cell_length_b [14.2095] _cell_length_c [9.5941] _...
0.297
0.283
0.1437
0.2004
MP
Sr3(AsO4)2
data_[Sr6As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9900] _cell_length_b [10.2089] _cell_length_c [10.2694] ...
3.891
0.073
0.611
0.0729
MP
SbCl3F2
data_[Sb8Cl24F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [13.3432] _cell_length_b [13.3432] _cell_length_c [7.4176] _ce...
1.713
0.005
0.4215
0.0088
MP
La2MgS4
data_[La8Mg4S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4700] _cell_length_b [8.4700] _cell_length_c [8.9819] _ce...
2.174
0.089
0.4737
0.0849
MP
LaNb2ClO6
data_[La4Nb8Cl4O24] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9573] _cell_length_b [7.40...
2.564
0.015
0.5114
0.021
MP
CsCdCl3
data_[Cs6Cd6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.5751] _cell_length_b [7.5751] _cell_length_c [18.873...
2.492
0.0
0.5048
0.0
MP
Te2W3Se4
data_[Te2W3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3998] _cell_length_b [3.3998] _cell_length_c [31.4827] _ce...
0.23
0.036
0.1198
0.042
MP
Na4TiSe4
data_[Na64Ti16Se64] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [28.2537] _cell_length_b [7.4068] _cell_length_c [21.7108...
1.662
0.0
0.4151
0.0
MP
Fe2(CO3)3
data_[Fe12C18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [12.4319] _cell_length_b [12.4319] _cell_length_c [7.7784] _cel...
1.877
0.062
0.4412
0.0643
MP
Sm2Th8O19
data_[Sm2Th8O19] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9144] _cell_length_b [3.9144] _cell_length_c [27.7448] _c...
2.778
0.043
0.5301
0.0483
MP
KBi(PS3)2
data_[K2Bi2P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.7589] _cell_length_b [7.5712] ...
2.227
0.0
0.4792
0.0
MP
Li7VGeO8
data_[Li14V2Ge2O16] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3724] _cell_length_b [6.3843]...
3.512
0.03
0.586
0.0364
MP
LiLa3MnO7
data_[Li4La12Mn4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4732] _cell_length_b [5...
2.303
0.048
0.4868
0.0526
MP
Cs2Te
data_[Cs8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5270] _cell_length_b [5.9165] _cell_length_c [11.6213] _cell_angle_alpha [90.0000] _cell_...
1.774
0.0
0.429
0.0
MP
Mg5(C2O9)2
data_[Mg20C16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [8.4236] _cell_length_b [18.6455] _cell_length_c [9.0927] _ce...
0.023
0.368
0.0205
0.2406
MP
Li3CuPO5
data_[Li12Cu4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 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 [5.3538] _cell_length_b [15....
0.251
0.093
0.1275
0.0879
MP
Sn(CN)2
data_[Sn8C16N16] 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 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.8378] _cell_length_b [14.4095] _cell_length_c [8.1768] _cel...
3.099
0.366
0.556
0.2397
MP
SmAl3(PbO4)2
data_[Sm4Al12Pb8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [9.5992] _cell_length_b [9....
2.991
0.0
0.5475
0.0
MP
NaMg3Al(MoO4)5
data_[Na2Mg6Al2Mo10O40] 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 Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length...
3.548
0.007
0.5885
0.0115
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 [P2_1/c] _cell_length_a [8.9043] _cell_length_b [5.5077] _cell_length_c [12.5311] _...
3.851
0.027
0.6084
0.0335
MP
AlH15(NF)6
data_[Al4H60N24F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.0682] _cell_length_b [...
5.568
0.127
0.7002
0.1113
MP
TiNF
data_[Ti4N4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [3.9036] _cell_length_b [3.9036] _cell_length_c [10.0074] _cel...
1.311
0.148
0.3664
0.1249
MP
CsCaF3
data_[Cs1Ca1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5819] _cell_length_b [4.5819] _cell_length_c [4.5819] _cel...
6.901
0.0
0.7547
0.0
MP
Zn3Si3(MoO6)2
data_[Zn24Si24Mo16O96] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.1154] _cell_length_b ...
1.261
0.143
0.3587
0.1217
MP
Zr(SO4)2
data_[Zr4S8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.7444] _cell_length_b [5.5478] _cell_length_c [11.1645] _cell...
3.565
0.0
0.5896
0.0
MP
B2H10C2NClO3
data_[B4H20C4N2Cl2O6] 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 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name...
3.887
0.156
0.6107
0.1299
MP
BaIBr
data_[Ba4I4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8533] _cell_length_b [5.1510] _cell_length_c [10.2515] _cel...
3.542
0.0
0.5881
0.0
MP
CaZr4O9
data_[Ca4Zr16O36] 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 [C2/m] _cell_length_a [31.3679] _cell_length_b [3.5071] _cell_length_c [6.5025] _c...
2.247
0.097
0.4812
0.0907
MP
Si
data_[Si136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.7391] _cell_length_b [14.7391] _cell_length_c [14.7391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_...
0.533
0.393
0.2138
0.2517
MP
K4Gd2C3O9F4
data_[K8Gd4C6O18F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7....
2.718
0.009
0.525
0.014
MP
P2PdO6
data_[P4Pd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [12.5711] _cell_length_b [4.7077] _cell_length_c [4.3942] _cell...
1.852
0.0
0.4383
0.0
MP
Li5VP2(O4F)2
data_[Li15V3P6O24F6] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10....
2.469
0.052
0.5027
0.056
MP
Sb2H30C9(NCl3)3
data_[Sb4H60C18N6Cl18] 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 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 [Pc] _cell_length_a [...
3.22
0.067
0.5651
0.0682
MP
PS2N3Cl2(OF)2
data_[P4S8N12Cl8O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name...
4.803
0.288
0.6631
0.2029
MP
Sr5(Ga3O7)2
data_[Sr10Ga12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2809] _cell_length_b [8.2849] _cell_length_c [11.0044]...
3.152
0.012
0.56
0.0176
MP
SbTeRh
data_[Sb4Te4Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.4849] _cell_length_b [6.4849] _cell_length_c [6.4849] _c...
0.552
0.0
0.2187
0.0
MP
Pb2CCl2O3
data_[Pb8C4Cl8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 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 [P4/mbm] _cell_length_a [8.2676] _cell_length_b [8.26...
3.23
0.016
0.5658
0.0221
MP
Na2FeBPO7
data_[Na4Fe2B2P2O14] 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 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 [P2_1/m] _cell_length_a...
0.52
0.055
0.2104
0.0585
MP
VFeMoO7
data_[V2Fe2Mo2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6536] _cell_length_b [6.8123]...
2.043
0.014
0.4599
0.0199
MP
TlGaSe2
data_[Tl4Ga4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.2279] _cell_length_b [8.2279] _cell_length_c [6.5328] _...
0.561
0.016
0.221
0.0221
MP
NaCa2Nb8(BiO4)9
data_[Na1Ca2Nb8Bi9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a...
0.0
0.0
0.0
0.0
MP
Mg5B3O9F
data_[Mg20B12O36F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.1858] _cell_length_b [15.00...
5.318
0.0
0.6886
0.0
MP
Hg3As2F12
data_[Hg6As4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1180] _cell_length_b [8.7814] _cell_length_c [11.5635] _...
2.623
0.0
0.5167
0.0
MP
LiTe(H3N)4
data_[Li2Te2H24N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8585] _cell_length_b [7.3560]...
1.301
0.0
0.3649
0.0
MP
BP
data_[B4P4] 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 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.5468] _cell_length_b [4.5468] _cell_length_c [4.5468] _cell_angle_alpha [90.0000] _cell_angl...
1.243
0.0
0.3559
0.0
MP
Ba2Ta2O7
data_[Ba8Ta8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0837] _cell_length_b [27.9798] _cell_length_c [5.9293] _ce...
2.947
0.0
0.544
0.0
MP
LiSi4NiO10
data_[Li2Si8Ni2O20] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.8152] _cell_length_b [5.17...
1.52
0.062
0.3964
0.0643
MP
NaHO
data_[Na2H2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.3805] _cell_length_b [3.6431] _cell_length_c [5.6492] _cell_ang...
2.905
0.07
0.5406
0.0706
MP
Rb3NaV4H2O13
data_[Rb12Na4V16H8O52] 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 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 [Pnma] _cell_length_a...
3.018
0.01
0.5496
0.0152
MP
LuSBr
data_[Lu2S2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.9765] _cell_length_b [5.6354] _cell_length_c [8.3478] _cell...
2.718
0.401
0.525
0.2552
MP
MgFe(SiO2)2
data_[Mg2Fe2Si4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [2.9080] _cell_length_b [9.5...
1.707
0.609
0.4208
0.336
MP
Li3Fe2OF5
data_[Li12Fe8O4F20] 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 [C2] _cell_length_a [6.0947] _cell_length_b [8.5689]...
2.994
0.092
0.5478
0.0871
MP
Li2NbV3O8
data_[Li4Nb2V6O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.0116] _cell_length_b [6.01...
1.494
0.003
0.3928
0.0058
MP
HgH16C6(N2Cl)2
data_[Hg4H64C24N16Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 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/c] _cell_length_a...
4.004
0.158
0.618
0.1311
MP
Ca3Mn2(WO6)2
data_[Ca3Mn2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5191] _cell_length_b [5.6442] ...
1.735
0.042
0.4242
0.0474
MP
H7C2N7O6
data_[H14C4N14O12] 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 [P-1] _cell_length_a [5.1622] _cell_length_b [7.6876] _...
2.148
0.558
0.471
0.3177
MP
BaH2
data_[Ba4H8] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8493] _cell_length_b [4.1747] _cell_length_c [7.8826] _cell_angle_alpha [90.0000] _cell_ang...
2.87
0.0
0.5378
0.0
MP
ScH24C3S3(N3O5)3
data_[Sc6H144C18S18N54O90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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...
4.37
0.03
0.6396
0.0364
MP
K2Mn3V2CO11
data_[K4Mn6V4C2O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [...
2.189
0.0
0.4753
0.0
MP
Mn3Zn(FeO2)8
data_[Mn9Zn3Fe24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [6.0780] _cell_length_b [6.07...
0.995
0.053
0.314
0.0569
MP
Na4ZnSe3
data_[Na16Zn4Se12] 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 [Cc] _cell_length_a [13.8928] _cell_length_b [7.3231] _cell_length_c [9.9990] _c...
1.693
0.055
0.419
0.0585
MP
LiHoSe2
data_[Li4Ho4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.6716] _cell_length_b [5.6716] _cell_length_c [11.5415...
1.691
0.015
0.4188
0.021
MP
CaLaMgAl2Si3HO13
data_[Ca2La2Mg2Al4Si6H2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.600...
4.447
0.003
0.6439
0.0058
MP
K3IrC4Cl2O9
data_[K24Ir8C32Cl16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 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 [C2/c] _cell_length_...
0.008
0.435
0.0088
0.2696
MP
Li2Co(PO3)4
data_[Li4Co2P8O24] 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 [7.5661] _cell_length_b [9.28...
3.157
0.048
0.5604
0.0526
MP
Rb2Mn2Be3F12
data_[Rb8Mn8Be12F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.4243] _cell_length_b [1...
5.157
0.0
0.6809
0.0
MP
Ag2CSNClO4
data_[Ag16C8S8N8Cl8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...
2.532
0.897
0.5085
0.4262
MP
AgBF4
data_[Ag4B4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2013] _cell_length_b [5.4730] _cell_length_c [6.9214] _cell_...
3.157
0.0
0.5604
0.0
MP
KGd(MoO4)2
data_[K4Gd4Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [10.8488] _cell_length_b [10.52...
3.182
0.016
0.5623
0.0221
MP
Cs2KYF6
data_[Cs8K4Y4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.6213] _cell_length_b [9.6213]...
6.464
0.0
0.738
0.0
MP
GaF3
data_[Ga6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0897] _cell_length_b [5.0897] _cell_length_c [13.2662] _cell_angle_alpha [90.0000] _cell_a...
4.705
0.0
0.6579
0.0
MP
TlP(HO2)2
data_[Tl4P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 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 [P2_1/c] _cell_length_a [6.5648] _cell_length_b [4.6294...
4.268
0.004
0.6337
0.0073
MP
Na2Fe7(PO4)6
data_[Na2Fe7P6O24] 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 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 [6.5656] _cell_length_b [8.5248]...
0.52
0.032
0.2104
0.0383
MP
Mn3Cr3(WO8)2
data_[Mn3Cr3W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9506] _cell_length_b [5.9618] ...
0.51
0.091
0.2077
0.0864
MP
Ti2MoRh
data_[Ti4Mo2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [8.7443] _cell_length_b [10.9464] _cell_length_c [15.7984] _...
0.158
3.651
0.0909
0.8588
MP
BiSeClO3
data_[Bi4Se4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1824] _cell_length_b [5.4...
3.62
0.007
0.5934
0.0115
MP
Cd(FeO2)2
data_[Cd8Fe16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.8286] _cell_length_b [8.8286] _cell_length_c [8.8286] _c...
1.827
0.0
0.4354
0.0
MP
Sc(PO3)3
data_[Sc16P48O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [14.5723] _cell_length_b [14.5723] _cell_length_c [14.5723]...
5.166
0.0
0.6813
0.0
MP
K2Zr(PO4)2
data_[K2Zr1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 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 [5.2451] _cell_length_b [5.2451] _c...
4.491
0.0
0.6464
0.0
MP
TlSb3F18
data_[Tl2Sb6F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.7304] _cell_length_b [9.7304] _cell_length_c [8.8758] _cell...
2.282
0.0
0.4847
0.0
MP
MnCr4CdSe8
data_[Mn4Cr16Cd4Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.7886] _cell_length_b ...
0.547
0.0
0.2174
0.0
MP
KAl3(SiO4)3
data_[K3Al9Si9O36] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [5.2791] _cell_length_b [5.2791...
0.667
0.078
0.2467
0.0768
MP
Li3Fe2(SiO4)2
data_[Li3Fe2Si2O8] 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 [P1] _cell_length_a [5.0350] _cell_length_b [5.5285]...
1.167
0.064
0.3437
0.0659
MP
ZrCl3
data_[Zr2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2782] _cell_length_b [6.2911] _cell_length_c [7.5721] _cell_angle_alpha [89.9318] _cell_an...
0.366
0.0
0.1662
0.0
MP
Li6Ni3P6WO24
data_[Li6Ni3P6W1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 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 [P1] _cell_length_a [8....
2.205
0.082
0.4769
0.0798
MP
Li4Mn2Fe3Sb(PO4)6
data_[Li4Mn2Fe3Sb1P6O24] 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 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...
1.109
0.086
0.334
0.0827
MP
Mo2P2O11
data_[Mo8P8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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/m] _cell_length_a [7.9916] _cell_length_b [12.6919] _cell_length_c [8.7257] _ce...
1.798
0.003
0.4319
0.0058
MP
TeWO6
data_[Te3W3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [R-3] _cell_length_a [5.1318] _cell_length_b [5.1318] _cell_length_c [13.2957] _cell_...
1.646
0.048
0.413
0.0526
MP
CaFe3P3H2O13
data_[Ca8Fe24P24H16O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 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...
1.65
0.016
0.4135
0.0221
MP
LaAlO3
data_[La8Al8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6641] _cell_length_b [6.0539] _cell_length_c [13.5744] _...
4.478
0.057
0.6456
0.0602
MP
CN2
data_[C2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [3.3130] _cell_length_b [3.3130] _cell_length_c [4.7480] _cell_angle_alpha [90.0000] _cell_an...
4.66
0.375
0.6555
0.2438
MP
Sr(SbO3)2
data_[Sr1Sb2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.3535] _cell_length_b [5.3535] _cell_length_c [5.4635] _cel...
2.788
0.0
0.5309
0.0
MP
CuTeO3
data_[Cu8Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8829] _cell_length_b [7.6778] _cell_length_c [6.0169] _ce...
0.002
0.045
0.0029
0.0501
MP
GaHCl2
data_[Ga8H8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.4466] _cell_length_b [12.3470] _cell_length_c [10.2795] _c...
4.788
0.0
0.6623
0.0
MP
FeS2
data_[Fe4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.4038] _cell_length_b [5.4038] _cell_length_c [5.4038] _cell_angle_alpha [90.0000] _cell_ang...
0.457
0.01
0.1932
0.0152
MP
SiH12C8(NO2)8
data_[Si2H24C16N16O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length...
3.65
0.551
0.5954
0.3151
MP
CoH2SeO5
data_[Co4H8Se4O20] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1173] _cell_length_b [8.1655...
1.672
0.051
0.4164
0.0552
MP
Ir2(Se3Br2)3
data_[Ir16Se72Br48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [12.7668] _cell_length_b [12.7668] _cell_length_c [25.4...
1.519
0.0
0.3962
0.0
MP
Be(BC)2
data_[Be4B8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.4340] _cell_length_b [6.1330] _cell_length_c [4.7015] _cell_a...
0.217
0.024
0.1148
0.0305
MP
HfIN
data_[Hf6I6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7100] _cell_length_b [3.7100] _cell_length_c [36.1356] _cell_...
0.978
0.0
0.3108
0.0