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mpdb-2prop_clean

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Database
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1 value
Reduced Formula
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25
CIF
stringlengths
762
8.74k
Bandgap (eV)
stringlengths
3
6
Energy Above Hull (eV)
stringlengths
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5
norm_Bandgap (eV)
stringlengths
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norm_Energy Above Hull (eV)
stringlengths
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6
MP
CuH4(IO4)2
data_[Cu2H8I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7198] _cell_length_b [4.8855...
0.526
0.011
0.212
0.0164
MP
NaLi(AsS2)2
data_[Na1Li1As2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5377] _cell_length_b [5.6754]...
0.0
0.009
0.0
0.014
MP
Cs2ZrCl6
data_[Cs8Zr4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7996] _cell_length_b [10.7996] _cell_length_c [10.7996...
3.653
0.0
0.5956
0.0
MP
Ba2YInSe5
data_[Ba8Y4In4Se20] 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 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3152] _cell_length_b [19...
1.177
0.007
0.3453
0.0115
MP
Na2V2O5
data_[Na8V8O20] 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 [Ima2] _cell_length_a [14.4628] _cell_length_b [5.6358] _cell_length_c [5.4047] _cell...
0.678
0.071
0.2493
0.0714
MP
KNO3
data_[K2N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.6259] _cell_length_b [5.5729] _cell_length_c [7.2460] _cell_angle...
3.063
0.012
0.5532
0.0176
MP
SiNi2(P2O7)2
data_[Si4Ni8P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 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/c] _cell_length_a [17.0615] _cell_length_b [4.97...
4.341
0.003
0.6379
0.0058
MP
Cs3Tb10C4Cl21
data_[Cs12Tb40C16Cl84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [23.5429] _cell_length_b [...
0.676
0.0
0.2488
0.0
MP
LiVF4
data_[Li4V4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [4.9690] _cell_length_b [4.9690] _cell_length_c [9.9674] _cel...
3.049
0.095
0.5521
0.0893
MP
Li3FeOF3
data_[Li6Fe2O2F6] 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 [P-1] _cell_length_a [2.9954] _cell_length_b [5.1764] ...
3.183
0.363
0.5623
0.2384
MP
LiPrS2
data_[Li4Pr4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.0352] _cell_length_b [11.4773] _cell_length_c [5.6811] _cell_...
1.888
0.034
0.4425
0.0402
MP
Na2TeO4
data_[Na8Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.8419] _cell_length_b [12.3675] _cell_length_c [5.2916] _ce...
1.804
0.0
0.4326
0.0
MP
Na2SO4
data_[Na4S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8335] _cell_length_b [5.8985] _cell_length_c [7.0557] _cell_ang...
0.185
0.743
0.1022
0.3805
MP
Zn2NCl
data_[Zn8N4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.1892] _cell_length_b [7.4425] _cell_length_c [5.9972] _ce...
1.97
0.0
0.4518
0.0
MP
LiZnPH2O5
data_[Li4Zn4P4H8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 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 [Pna2_1] _cell_length_a...
4.208
0.02
0.6302
0.0264
MP
Zn(CN)2
data_[Zn2C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [5.9572] _cell_length_b [5.9572] _cell_length_c [5.9513] _cell...
5.515
0.255
0.6978
0.186
MP
Na2Cr4O13
data_[Na8Cr16O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [17.4573] _cell_length_b [7.2452] _cell_length_c [9.1707] ...
1.834
0.058
0.4362
0.061
MP
Sr3Li6Nb2O11
data_[Sr6Li12Nb4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [10.7049] _cell_length_b [8....
3.373
0.0
0.5763
0.0
MP
Tb2Be2O5
data_[Tb2Be2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6155] _cell_length_b [3.6155] _cell_length_c [6.7994] _ce...
2.198
0.303
0.4762
0.2102
MP
Ba2NaCu3S5
data_[Ba8Na4Cu12S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6907] _cell_length_b [5....
0.45
0.031
0.1912
0.0374
MP
Li4Mn2TeWO12
data_[Li4Mn2Te1W1O12] 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 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 [P1] _cell_length_a [...
1.14
0.059
0.3392
0.0618
MP
LiTiNiF6
data_[Li3Ti3Ni3F18] 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 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [8.7618] _cell_length_b [8.76...
0.245
0.097
0.1253
0.0907
MP
Mg7SnN6
data_[Mg28Sn4N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [5.6134] _cell_length_b [10.6531] _cell_length_c [12.2105] _...
1.008
0.145
0.3163
0.123
MP
Na8V2O7
data_[Na32V8O28] 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 [P2_1/c] _cell_length_a [8.8308] _cell_length_b [11.2606] _cell_length_c [10.2550] _...
0.442
0.062
0.1889
0.0643
MP
Ca3Fe2(SeO3)6
data_[Ca18Fe12Se36O108] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.6458] _cell_length_b [...
1.994
0.0
0.4545
0.0
MP
ZrH8(NF3)2
data_[Zr8H64N16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [Pca2_1] _cell_length_a [14.6672] _cell_length_b [8.1...
2.257
0.219
0.4822
0.1667
MP
Ba3NdV3O12
data_[Ba12Nd4V12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [22.2045] _cell_length_b [5.735...
3.248
0.069
0.5672
0.0698
MP
BaC2(NO)2
data_[Ba18C36N36O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [R-3c] _cell_length_a [7.1826] _cell_length_b [7.182...
4.572
0.0
0.6508
0.0
MP
Rb2Na(NO3)3
data_[Rb4Na2N6O18] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.4085] _cell_length_b [9.19...
3.014
0.004
0.5493
0.0073
MP
K2Bi3F11
data_[K2Bi3F11] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.2554] _cell_length_b [4.2938] _cell_length_c [17.6578] _cell_a...
3.829
0.106
0.607
0.0971
MP
CuHgSBr
data_[Cu8Hg8S8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [10.1626] _cell_length_b [19.0...
0.449
0.029
0.1909
0.0354
MP
HoSbPd
data_[Ho4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7307] _cell_length_b [6.7307] _cell_length_c [6.7307] _c...
0.392
0.276
0.1742
0.1968
MP
TiFe2Ni3(PO4)6
data_[Ti3Fe6Ni9P18O72] 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 ...
0.015
0.092
0.0146
0.0871
MP
BaNa6O4
data_[Ba2Na12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [8.1510] _cell_length_b [8.1510] _cell_length_c [5.7066] ...
1.873
0.018
0.4408
0.0243
MP
H2
data_[H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4286] _cell_length_b [5.4286] _cell_length_c [5.4286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...
7.552
2.331
0.7777
0.7061
MP
Rb9Al(HO2)4
data_[Rb36Al4H16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 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 [13.2218] _cell_length_b [7...
1.451
0.015
0.3868
0.021
MP
U3Ag6Mo5O27
data_[U12Ag24Mo20O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ag 1.9300 1.6000 1.0867 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 [16.5372] _cell_length_b [1...
1.416
0.017
0.3819
0.0232
MP
LuPaO4
data_[Lu1Pa1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7803] _cell_length_b [3.7803] _cell_length_c [5.3157] _ce...
2.491
0.0
0.5047
0.0
MP
YNiBi
data_[Y4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4975] _cell_length_b [6.4975] _cell_length_c [6.4975] _cel...
0.202
0.0
0.109
0.0
MP
Li3Fe7O12
data_[Li6Fe14O24] 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 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.0765] _cell_length_b [9.0768] _cell_length_c [9.8522] _cell...
1.091
0.107
0.3309
0.0978
MP
Li3(Nb2Cl5)8
data_[Li9Nb48Cl120] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [18.1429] _cell_length_b [18.2001] _cell_length_c [18.2009]...
0.031
0.012
0.0259
0.0176
MP
V8Sn16H85(C8O9)4
data_[V8Sn16H85C32O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 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 [P1] _cell_length_a [1...
1.538
0.283
0.3988
0.2004
MP
B3H4NO5
data_[B24H32N8O40] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0841] _cell_length_b [8.8652]...
5.524
0.0
0.6982
0.0
MP
MgFe2O3
data_[Mg2Fe4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0552] _cell_length_b [3.0552] _cell_length_c [13.2384] _c...
2.77
0.037
0.5294
0.0429
MP
LiAcTe2
data_[Li4Ac4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9221] _cell_length_b [7.9221] _cell_length_c [7.9221] _c...
0.557
0.0
0.22
0.0
MP
Gd(PO3)3
data_[Gd4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 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 [8.5440] _cell_length_b [11.1663] _cell_length_c [7.2863] _c...
1.312
0.014
0.3665
0.0199
MP
Sc3Sb2
data_[Sc3Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [12.8406] _cell_length_b [12.8406] _cell_length_c [41.9617] _cell_angle_alpha [90.0000] _c...
0.125
3.387
0.0763
0.8326
MP
LiMnPO4
data_[Li18Mn18P18O72] 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 [R3] _cell_length_a [14.0904] _cell_length_b [14.0...
3.763
0.012
0.6028
0.0176
MP
Mg3MnH7
data_[Mg6Mn2H14] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6749] _cell_length_b [4.6749] _cell_length_c [10.2712]...
1.663
0.0
0.4152
0.0
MP
InBi37Br48
data_[In2Bi74Br96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [22.9189] _cell_length_b [22.9189] _cell_length_c [13.3879...
1.39
0.053
0.3781
0.0569
MP
SrPrVO4
data_[Sr2Pr2V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9125] _cell_length_b [3.9125]...
0.034
0.01
0.0279
0.0152
MP
LiFeF4
data_[Li8Fe8F32] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3294] _cell_length_b [18.3282] _cell_length_c [7.3696] _...
3.58
0.105
0.5907
0.0964
MP
RbCr2FeO8
data_[Rb4Cr8Fe4O32] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.9712] _cell_length_b [5.5...
2.0
0.0
0.4551
0.0
MP
Cs2NaTbCl6
data_[Cs8Na4Tb4Cl24] 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 Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9356] _cell_length_b [...
5.205
0.0
0.6832
0.0
MP
Li3B(PO4)2
data_[Li6B2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P-1] _cell_length_a [5.2498] _cell_length_b [7.5003] _...
6.127
0.013
0.7244
0.0188
MP
Y6Pb8OF32
data_[Y18Pb24O3F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.0445] _cell_length_b [11.044...
4.083
0.012
0.6228
0.0176
MP
Sr3TeO6
data_[Sr24Te8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.8729] _cell_length_b [11.9094] _cell_length_c [11.9169] _...
2.923
0.002
0.5421
0.0042
MP
LiVSiO4
data_[Li8V8Si8O32] 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 [Pca2_1] _cell_length_a [10.3225] _cell_length_b [5.1...
2.597
0.072
0.5144
0.0722
MP
TeS3N2
data_[Te4S12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7686] _cell_length_b [8.8795] _cell_length_c [8.9766] _cell_...
0.474
0.433
0.1979
0.2688
MP
Rb4CO4
data_[Rb4C1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4] _cell_length_a [6.6098] _cell_length_b [6.6098] _cell_length_c [4.9842] _cell_an...
0.946
0.255
0.3049
0.186
MP
Rb2CrO4
data_[Rb8Cr4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1434] _cell_length_b [6.2052] _cell_length_c [10.9773] _ce...
3.144
0.0
0.5594
0.0
MP
LiCoPO4
data_[Li12Co12P12O48] 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 [8.4953] _cell_length_b [7...
2.332
0.079
0.4896
0.0775
MP
KLi2FeO3
data_[K4Li8Fe4O12] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5504] _cell_length_b [6.1378...
0.738
0.345
0.2627
0.2302
MP
K6CdO4
data_[K12Cd2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [8.8317] _cell_length_b [8.8317] _cell_length_c [6.7390] _cel...
1.582
0.0
0.4047
0.0
MP
AsSe3(NF3)2
data_[As4Se12N8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.4958] _cell_length_b [10.631...
1.23
0.156
0.3538
0.1299
MP
Pu2Te4Cl2O11
data_[Pu4Te8Cl4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1638] _cell_length_b [9.790...
0.232
0.019
0.1205
0.0254
MP
Gd2MnSbO7
data_[Gd8Mn4Sb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1969] _cell_length_b [7.52...
1.6
0.0
0.4071
0.0
MP
BaCO3
data_[Ba6C6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.4247] _cell_length_b [5.4247] _cell_length_c [20.8616] _cell...
4.159
0.05
0.6273
0.0544
MP
TaCrO4
data_[Ta4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.5006] _cell_length_b [11.9507] _cell_length_c [5.0304] _ce...
2.031
0.073
0.4586
0.0729
MP
PrSbO4
data_[Pr4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7909] _cell_length_b [5.5975] _cell_length_c [7.7835] _c...
2.21
0.0
0.4774
0.0
MP
BaSb2F12
data_[Ba1Sb2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3495] _cell_length_b [5.7095] _cell_length_c [9.4759] _cell_...
4.394
0.0
0.6409
0.0
MP
KLiSO4
data_[K4Li4S4O16] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.1985] _cell_length_b [9.0705] _c...
5.318
0.0
0.6886
0.0
MP
H3PbS2N3
data_[H12Pb4S8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 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 [6.2398] _cell_length_b [16.72...
1.904
0.286
0.4443
0.2019
MP
Be(PO3)2
data_[Be4P8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 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 [4.9627] _cell_length_b [13.0809] _cell_length_c [7.3119] _ce...
6.037
0.0
0.7206
0.0
MP
KHCN2
data_[K8H8C8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P2_12_12_1] _cell_length_a [7.1956] _cell_length_b [9.13...
4.038
0.011
0.6201
0.0164
MP
TaTl(CuS2)2
data_[Ta4Tl4Cu8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [7.5163] _cell_length_b [18.8...
1.797
0.001
0.4318
0.0024
MP
LiCuS2
data_[Li2Cu2S4] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.9655] _cell_length_b [6.6546] _cell_length_c [3.3750] _cell...
0.63
0.066
0.238
0.0675
MP
Ce2Y2O7
data_[Ce4Y4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.7979] _cell_length_b [3.7597] _cell_length_c [10.9062] _cell...
1.648
0.068
0.4133
0.069
MP
LiCoPO4
data_[Li8Co8P8O32] 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 [5.7068] _cell_length_b [10.7...
2.835
0.07
0.5349
0.0706
MP
Li2MnP2O7
data_[Li8Mn4P8O28] 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 [P2_1/c] _cell_length_a [5.1302] _cell_length_b [13.3...
3.617
0.043
0.5932
0.0483
MP
Sr(H2O3)2
data_[Sr4H16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [7.9274] _cell_length_b [9.1011] _cell_length_c [6.1166] _cell_a...
3.061
0.379
0.553
0.2456
MP
Pr3AgGeS7
data_[Pr6Ag2Ge2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.3740] _cell_length_b [10....
1.829
0.0
0.4356
0.0
MP
Tb6NiBr10
data_[Tb6Ni1Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3586] _cell_length_b [9.1761] _cell_length_c [9.1789] _ce...
0.428
0.0
0.1849
0.0
MP
Li7FeO5F
data_[Li14Fe2O10F2] 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 [5.5268] _cell_length_b [5.5278]...
0.23
0.052
0.1198
0.056
MP
KRb2GaF6
data_[K10Rb20Ga10F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [14.0158] _cell_length_b [14...
5.776
0.0
0.7094
0.0
MP
H12RuSN4(ClO)2
data_[H48Ru4S4N16Cl8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 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...
1.878
0.056
0.4413
0.0594
MP
LiCr2(PO4)2
data_[Li2Cr4P4O16] 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 [P-1] _cell_length_a [5.5344] _cell_length_b [6.4089]...
0.95
0.077
0.3056
0.076
MP
TlSb3(AsS4)2
data_[Tl8Sb24As16S64] 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 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [39.3936] _cell_length_b ...
1.534
0.007
0.3983
0.0115
MP
Li6NiO4
data_[Li12Ni2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_22_12] _cell_length_a [6.6005] _cell_length_b [6.6005] _cell_length_c [4.6576] ...
3.225
0.038
0.5655
0.0438
MP
CsMnBr3O2
data_[Cs4Mn4Br12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [8.9694] _cell_length_b [7.38...
0.32
0.634
0.1514
0.3447
MP
Mg(InSe2)2
data_[Mg4In8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.4842] _cell_length_b [9.4842] _cell_length_c [8.8754] _...
0.929
0.059
0.3017
0.0618
MP
Li6SbS2
data_[Li24Sb4S8] 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 [P2_1/c] _cell_length_a [6.0082] _cell_length_b [6.1869] _cell_length_c [18.0365] _...
1.143
0.099
0.3397
0.0922
MP
LiVF6
data_[Li2V2F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2427] _cell_length_b [5.2427] _cell_length_c [9.3303] _cell...
3.346
0.053
0.5743
0.0569
MP
TiPCl7O
data_[Ti8P8Cl56O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [13.0342] _cell_length_b [13.16...
2.602
0.0
0.5148
0.0
MP
NbPO5
data_[Nb2P2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [6.4917] _cell_length_b [6.4917] _cell_length_c [4.2672] _cell_...
3.197
0.024
0.5634
0.0305
MP
AlCrF5
data_[Al2Cr2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6620] _cell_length_b [6.3315] _cell_length_c [7.5928] _cel...
2.445
0.01
0.5004
0.0152
MP
Tm2MgS4
data_[Tm8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 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 [8.1211] _cell_length_b [8.1211] _cell_length_c [8.4116] _ce...
2.464
0.1
0.5022
0.0929
MP
Li4VFe(TeO6)2
data_[Li4V1Fe1Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...
1.37
0.061
0.3752
0.0635
MP
Ca2SnS4
data_[Ca4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.1983] _cell_length_b [11.3997] _cell_length_c [3.8714] _cel...
1.086
0.021
0.3301
0.0275
MP
MoRhN5ClO4
data_[Mo4Rh4N20Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 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_H-M [Pnma] _cell_length_...
0.126
1.521
0.0767
0.5719