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mpdb-2prop_clean

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Reduced Formula
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25
CIF
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762
8.74k
Bandgap (eV)
stringlengths
3
6
Energy Above Hull (eV)
stringlengths
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norm_Bandgap (eV)
stringlengths
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norm_Energy Above Hull (eV)
stringlengths
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6
MP
Sr7(H6Br)2
data_[Sr7H12Br2] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [10.0785] _cell_length_b [10.0785] _cell_length_c [4.0225] _ce...
3.703
0.0
0.5989
0.0
MP
Li3InO3
data_[Li12In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.7089] _cell_length_b [5.7089] _cell_length_c [10.4325] _...
2.891
0.01
0.5395
0.0152
MP
Li5LaO4
data_[Li40La8O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [13.8430] _cell_length_b [13.8430] _cell_length_c [4.861...
3.397
0.05
0.578
0.0544
MP
Cs3VS4
data_[Cs12V4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9087] _cell_length_b [11.7433] _cell_length_c [9.9637] _cel...
1.605
0.0
0.4077
0.0
MP
LiTi2P4H3O16
data_[Li1Ti2P4H3O16] 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 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 [P1] _cell_length_a [5....
2.612
0.057
0.5157
0.0602
MP
SbP2SN3Cl10
data_[Sb4P8S4N12Cl40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a ...
1.847
0.072
0.4377
0.0722
MP
H8PtN2(ClO)2
data_[H16Pt2N4Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 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 [P2_1/c] _cell_length_a...
1.731
0.066
0.4237
0.0675
MP
Sr3Al2O6
data_[Sr72Al48O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [15.9999] _cell_length_b [15.9999] _cell_length_c [15.9999...
4.229
0.0
0.6315
0.0
MP
TeC8(OF3)4
data_[Te4C32O16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 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 [P-1] _cell_length_a [10.2003] _cell_length_b [11.215...
3.563
0.332
0.5895
0.2241
MP
Li2MnCo3O8
data_[Li2Mn1Co3O8] 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 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 [5.7741] _cell_length_b [5.7787...
0.329
0.12
0.1544
0.1067
MP
SiGeN2O
data_[Si4Ge4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.6832] _cell_length_b [9.1326] _...
3.464
0.046
0.5827
0.0509
MP
YFe(WO4)2
data_[Y2Fe2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2318] _cell_length_b [5.8531] _c...
0.045
0.029
0.0347
0.0354
MP
LiFe2OF3
data_[Li6Fe12O6F18] 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 [R-3m] _cell_length_a [6.1804] _cell_length_b [6.180...
2.882
0.045
0.5387
0.0501
MP
LiFeSiO4
data_[Li18Fe18Si18O72] 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 [R3] _cell_length_a [13.9347] _cell_length_b [13...
2.982
0.012
0.5468
0.0176
MP
V(PbN)3
data_[V2Pb6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.2775] _cell_length_b [9.2775] _cell_length_c [4.5812] _cell...
0.275
0.389
0.1361
0.25
MP
Gd3InS6
data_[Gd12In4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [13.5988] _cell_length_b [16.7137] _cell_length_c [3.928...
0.961
0.002
0.3077
0.0042
MP
Na7UH4S4ClO20
data_[Na56U8H32S32Cl8O160] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...
1.863
0.008
0.4396
0.0128
MP
Cd4As2I3
data_[Cd32As16I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [13.3086] _cell_length_b [13.3086] _cell_length_c [13.3086]...
1.174
0.006
0.3448
0.0101
MP
BaReH9
data_[Ba4Re4H36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.2075] _cell_length_b [9.4072] _cell_length_c [9.3657] _cel...
3.895
0.006
0.6112
0.0101
MP
SnHg6(As2Br3)2
data_[Sn4Hg24As16Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [12.7470] _cell_length_b...
1.371
0.0
0.3753
0.0
MP
CeAg(WO4)2
data_[Ce4Ag4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 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 [10.3685] _cell_length_b [11.10...
0.081
0.103
0.0548
0.095
MP
V2Bi7O15
data_[V32Bi112O240] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.1026] _cell_length_b [11.7959] _cell_length_c [27.9708]...
1.229
0.022
0.3537
0.0285
MP
KSr6Sc(SiO4)4
data_[K4Sr24Sc4Si16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length...
4.294
0.0
0.6352
0.0
MP
BaFeF5
data_[Ba8Fe8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [9.6927] _cell_length_b [8.0317] _cell_length_c [14.6032] _...
3.711
0.0
0.5994
0.0
MP
V3Cr(PO4)6
data_[V9Cr3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [R3] _cell_length_a [8.5283] _cell_length_b [8.5283] _...
1.107
0.024
0.3337
0.0305
MP
Ag2WO4
data_[Ag16W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pnnm] _cell_length_a [5.9830] _cell_length_b [10.9557] _cell_length_c [12.6281] _ce...
2.044
0.039
0.46
0.0447
MP
Cs3GaO3
data_[Cs12Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8650] _cell_length_b [12.4343] _cell_length_c [7.3565] _c...
2.877
0.0
0.5383
0.0
MP
V2O3F
data_[V16O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.8264] _cell_length_b [6.8434] _cell_length_c [8.8227] _cell_ang...
1.211
0.012
0.3508
0.0176
MP
Ca2SbAu
data_[Ca8Sb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5252] _cell_length_b [7.5252] _cell_length_c [7.5252] _c...
0.194
0.043
0.1058
0.0483
MP
LiNiPO4
data_[Li4Ni4P4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.8333] _cell_length_b [...
3.695
0.045
0.5984
0.0501
MP
Sm2Au5F21
data_[Sm8Au20F84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.3839] _cell_length_b [8.3839] _cell_length_c [26.2239...
1.63
0.0
0.411
0.0
MP
Li2VNi(PO4)2
data_[Li4V2Ni2P4O16] 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 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/m] _cell_length_a...
1.659
0.041
0.4147
0.0465
MP
Co3B7IO13
data_[Co24B56I8O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43c] _cell_length_a [12.2540] _cell_length_b [12....
2.293
0.059
0.4858
0.0618
MP
Th(FeP3)4
data_[Th2Fe8P24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.8046] _cell_length_b [7.8046] _cell_length_c [7.8046] _cel...
0.535
0.0
0.2143
0.0
MP
Li4Mn3Nb2Co3O16
data_[Li4Mn3Nb2Co3O16] 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 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...
0.507
0.046
0.2069
0.0509
MP
Sr4I6O
data_[Sr8I12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.6195] _cell_length_b [10.6195] _cell_length_c [8.2069] _c...
3.586
0.0
0.5911
0.0
MP
PH9C2N4O5
data_[P2H18C4N8O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 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 [6.74...
4.903
0.017
0.6682
0.0232
MP
V4CrFeO12
data_[V8Cr2Fe2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [C2] _cell_length_a [10.1923] _cell_length_b [9.2649]...
0.03
0.079
0.0252
0.0775
MP
BPb7Br3O7
data_[B8Pb56Br24O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.6474] _cell_length_b [9.0...
1.925
0.0
0.4467
0.0
MP
CsNa2H3(SO4)3
data_[Cs4Na8H12S12O48] 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 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_13] _cell_length_...
5.365
0.0
0.6908
0.0
MP
LiZn4Fe13O24
data_[Li2Zn8Fe26O48] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4962] _cell_length_b [6.05...
1.459
0.084
0.388
0.0813
MP
Li2Fe2Si2O7
data_[Li2Fe2Si2O7] 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 [5.3656] _cell_length_b [5.3674...
3.48
0.091
0.5838
0.0864
MP
B3H52C16(NO)12
data_[B6H104C32N24O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [...
0.001
0.329
0.0017
0.2227
MP
Ca6Sc(CoO4)3
data_[Ca18Sc3Co9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.3390] _cell_length_b [9.33...
0.935
0.025
0.3028
0.0315
MP
TeS2N3Cl5
data_[Te8S16N24Cl40] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [16.2525] _cell_length_b [7...
0.474
0.304
0.1979
0.2107
MP
Ba4P3HF24
data_[Ba4P3H1F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8035] _cell_length_b [9.3034] _...
6.034
0.0
0.7205
0.0
MP
Sb2O5
data_[Sb8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8627] _cell_length_b [4.8909] _cell_length_c [5.5196] _cell_angle_alpha [90.0000] _cell_a...
0.506
0.0
0.2067
0.0
MP
Rb3H5Pd
data_[Rb6H10Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8287] _cell_length_b [7.8287] _cell_length_c [6.1097] _c...
2.606
0.008
0.5152
0.0128
MP
NaFeCSO7
data_[Na2Fe2C2S2O14] 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 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [...
1.776
0.053
0.4292
0.0569
MP
Rb2PtC4(IN2)2
data_[Rb4Pt2C8I4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...
1.419
0.2
0.3823
0.156
MP
BaSnN2
data_[Ba8Sn8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.2468] _cell_length_b [13.0964] _cell_length_c [7.9485] _ce...
0.775
0.179
0.2707
0.1438
MP
K3BiTe3
data_[K12Bi4Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.5387] _cell_length_b [10.5387] _cell_length_c [10.5387]...
1.228
0.0
0.3535
0.0
MP
Ba3Y2O6
data_[Ba6Y4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4149] _cell_length_b [4.4149] _cell_length_c [21.8180] _ce...
2.213
0.035
0.4777
0.0411
MP
YCu(WO4)2
data_[Y1Cu1W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1498] _cell_length_b [6.0598] _c...
1.497
0.033
0.3932
0.0392
MP
LiVP3HO10
data_[Li2V2P6H2O20] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8....
2.246
0.042
0.4811
0.0474
MP
BaNa6O4
data_[Ba8Na48O32] 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 [I-43m] _cell_length_a [11.5206] _cell_length_b [11.5206] _cell_length_c [11.5206]...
1.648
0.03
0.4133
0.0364
MP
NaGa3Te5
data_[Na12Ga36Te60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [14.9530] _cell_length_b [14.9530] _cell_length_c [18.0773...
1.208
0.0
0.3503
0.0
MP
Na3SbH18S4O9
data_[Na12Sb4H72S16O36] 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 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_13] _cell_length...
2.22
0.008
0.4785
0.0128
MP
Ba2CoSi2O7
data_[Ba4Co2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [8.3192] _cell_length_b [8...
3.138
0.0
0.5589
0.0
MP
BaTl2O4
data_[Ba4Tl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4927] _cell_length_b [3.5312] _cell_length_c [12.2119] _c...
0.82
0.0
0.2801
0.0
MP
RbPbIO6
data_[Rb2Pb2I2O12] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [5.5596] _cell_length_b [5.55...
1.375
0.0
0.3759
0.0
MP
NaTbP2H2CO7
data_[Na4Tb4P8H8C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...
0.436
0.418
0.1872
0.2625
MP
LiCrPO4
data_[Li2Cr2P2O8] 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 [Pm] _cell_length_a [4.9767] _cell_length_b [6.4696] _...
2.047
0.092
0.4603
0.0871
MP
ScInO6
data_[Sc4In4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1667] _cell_length_b [7.2625] _cell_length_c [7.2847] _ce...
0.95
0.623
0.3056
0.3409
MP
Ti(Bi3O5)4
data_[Ti2Bi24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [10.3195] _cell_length_b [10.3195] _cell_length_c [10.3195] _...
2.313
0.007
0.4878
0.0115
MP
Na2TiF6
data_[Na6Ti3F18] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [9.3229] _cell_length_b [9.3229] _cell_length_c [5.2377] _cel...
4.181
0.0
0.6287
0.0
MP
Bi25O38
data_[Bi25O38] 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 [P1] _cell_length_a [8.9909] _cell_length_b [9.0800] _cell_length_c [14.7138] _cell_angle_alpha [90.5310] _cell_an...
0.441
0.042
0.1886
0.0474
MP
ZrI2
data_[Zr4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9266] _cell_length_b [3.7753] _cell_length_c [16.3250] _cell_angle_alpha [90.0000] _cell_...
0.316
0.0
0.1501
0.0
MP
Ca3(CoO3)2
data_[Ca6Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [6.3499] _cell_length_b [6.3719] _cell_length_c [6.4014] _cell...
0.92
0.019
0.2999
0.0254
MP
K2CdGeO4
data_[K16Cd8Ge8O32] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [11.7330] _cell_length_b [5....
2.312
0.0
0.4877
0.0
MP
K2HS2NO6
data_[K8H4S8N4O24] 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 S 2.5800 1.0000 0.8800 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 [12.7...
5.064
0.042
0.6763
0.0474
MP
LiSbF4
data_[Li4Sb4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.0201] _cell_length_b [7.0201] _cell_length_c [7.0201] _ce...
5.135
0.001
0.6798
0.0024
MP
Gd2HfO5
data_[Gd8Hf4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1479] _cell_length_b [11.4218] _cell_length_c [10.9726] _c...
3.202
0.029
0.5638
0.0354
MP
LiV2O3F
data_[Li4V8O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.2275] _cell_length_b [4.950...
1.086
0.105
0.3301
0.0964
MP
Er2CuSb3
data_[Er2Cu1Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [11.0009] _cell_length_b [11.0009] _cell_length_c [39.7940...
0.112
3.212
0.0702
0.8142
MP
K2RbErV2O8
data_[K2Rb1Er1V2O8] 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 Er 1.2400 1.7500 1.0300 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [...
3.389
0.0
0.5774
0.0
MP
LiCuS
data_[Li24Cu24S24] 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 [Pbcn] _cell_length_a [12.3801] _cell_length_b [5.2999] _cell_length_c [16.1179] ...
1.706
0.04
0.4206
0.0456
MP
Ba(TbTe2)2
data_[Ba4Tb8Te16] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.8468] _cell_length_b [4.5033] _cell_length_c [16.3656] ...
1.285
0.0
0.3624
0.0
MP
CoH14SeN5O7
data_[Co4H56Se4N20O28] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a...
1.925
0.253
0.4467
0.185
MP
Li3Cu2P5O16
data_[Li6Cu4P10O32] 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 [P2/c] _cell_length_a [5.1034] _cell_length_b [7.018...
0.301
0.038
0.1451
0.0438
MP
KClO3
data_[K2Cl2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7512] _cell_length_b [5.7013] _cell_length_c [7.2278] _cell...
5.472
0.051
0.6958
0.0552
MP
NaY(C2O5)2
data_[Na2Y2C8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 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 [6.7975] _cell_length_b [11.8796]...
2.269
0.351
0.4834
0.2329
MP
LiMnF3
data_[Li6Mn6F18] 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 [P3] _cell_length_a [5.9376] _cell_length_b [5.9376] _cell_length_c [11.6770] _cell...
3.888
0.032
0.6108
0.0383
MP
Er2Zr2O7
data_[Er4Zr4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 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 [6.9375] _cell_length_b [9.4950] _cell_length_c [5.6137] _cel...
4.385
0.082
0.6404
0.0798
MP
NaCoSO4F
data_[Na4Co4S4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 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 [...
2.137
0.0
0.4699
0.0
MP
Li2ZrFe(PO4)3
data_[Li8Zr4Fe4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 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 [P2_1/c] _cell_lengt...
2.017
0.194
0.457
0.1526
MP
BaP2(HO2)4
data_[Ba2P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0745] _cell_length_b [7.4340] _...
4.849
0.052
0.6655
0.056
MP
Li2Cr3(NiO6)2
data_[Li8Cr12Ni8O48] 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 [Pbcn] _cell_length_a [12.5716] _cell_length_b [9....
2.462
0.005
0.502
0.0088
MP
Er6Mn(GeS7)2
data_[Er6Mn1Ge2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [9.8542] _cell_length_b [9.8542...
1.009
0.012
0.3165
0.0176
MP
Zn9(As3O14)2
data_[Zn9As6O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [6.6327] _cell_length_b [9.3743] _cell_length_c [10.3737] _cel...
0.024
0.174
0.0212
0.1408
MP
Na5AlO4
data_[Na40Al8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.9643] _cell_length_b [18.0466] _cell_length_c [10.2815] _...
2.624
0.0
0.5168
0.0
MP
H4CN4O
data_[H16C4N16O4] 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 [4.6224] _cell_length_b [7.5948] _c...
2.041
0.134
0.4596
0.1159
MP
Rb2ThF6
data_[Rb2Th1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9621] _cell_length_b [6.9621] _cell_length_c [3.8778] _cel...
6.273
0.0
0.7304
0.0
MP
RbAu(SeO4)2
data_[Rb2Au2Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3185] _cell_length_b [5.3...
1.427
0.0
0.3834
0.0
MP
Li2MnSiCO7
data_[Li4Mn2Si2C2O14] 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 Si 1.9000 1.1000 0.5400 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...
1.349
0.073
0.3721
0.0729
MP
ThV2PbO8
data_[Th2V4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2647] _cell_length_b [5.2647]...
2.44
0.028
0.5
0.0345
MP
CrH12C2(N3O2)2
data_[Cr2H24C4N12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [6....
3.147
0.124
0.5596
0.1093
MP
LaAlO3
data_[La1Al1O3] 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 [Pm-3m] _cell_length_a [3.8113] _cell_length_b [3.8113] _cell_length_c [3.8113] _cel...
3.492
0.003
0.5846
0.0058
MP
Ca(ZnP)2
data_[Ca1Zn2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0479] _cell_length_b [4.0479] _cell_length_c [6.8446] _cel...
0.875
0.0
0.2912
0.0
MP
MnGeO3
data_[Mn6Ge6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0950] _cell_length_b [5.0950] _cell_length_c [14.5528] _cel...
1.673
0.0
0.4165
0.0