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mpdb-2prop_clean

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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
3
5
norm_Bandgap (eV)
stringlengths
3
6
norm_Energy Above Hull (eV)
stringlengths
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6
MP
PdC4S4(IN4)2
data_[Pd4C16S16I8N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...
0.208
0.845
0.1113
0.4114
MP
BiC4S2Cl3O2
data_[Bi4C16S8Cl12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [1...
1.486
0.853
0.3917
0.4137
MP
Dy2SeO2
data_[Dy2Se1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8440] _cell_length_b [3.8440] _cell_length_c [6.8259] _cel...
2.148
0.0
0.471
0.0
MP
Na2CoGeO4
data_[Na4Co2Ge2O8] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.4754] _cell_length_b [6.2...
1.422
0.03
0.3827
0.0364
MP
NaMn6P7O24
data_[Na2Mn12P14O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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/m] _cell_length_a [5.4400] _cell_length_b [27...
3.283
0.0
0.5698
0.0
MP
Er(CuS)3
data_[Er2Cu6S6] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.6614] _cell_length_b [6.6614] _cell_length_c [6.3132] _cel...
1.209
0.002
0.3505
0.0042
MP
Li2Mn3F8
data_[Li4Mn6F16] 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 [P2_1/c] _cell_length_a [5.9555] _cell_length_b [12.3601] _cell_length_c [5.2698] _...
3.071
0.056
0.5538
0.0594
MP
Rb2H6Pt
data_[Rb8H24Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5981] _cell_length_b [8.5981] _cell_length_c [8.5981] _ce...
4.063
0.0
0.6216
0.0
MP
Na8Co5O14
data_[Na16Co10O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2636] _cell_length_b [8.4659] _cell_length_c [10.3221] _c...
0.463
0.077
0.1949
0.076
MP
KBa2As5
data_[K12Ba24As60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.6848] _cell_length_b [23.7522] _cell_length_c [11.6800] _...
0.312
0.002
0.1488
0.0042
MP
C3Cl2O
data_[C12Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8632] _cell_length_b [5.8862] _cell_length_c [9.2422] _cel...
1.459
0.209
0.388
0.1611
MP
Tl2B2Se7
data_[Tl8B8Se28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.6521] _cell_length_b [7.4288] _cell_length_c [12.3818] _c...
1.295
0.0
0.364
0.0
MP
Li2Co4OF8
data_[Li8Co16O4F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3064] _cell_length_b [9.1024]...
0.012
0.143
0.0122
0.1217
MP
Ca3Al4CoO10
data_[Ca12Al16Co4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [16.9425] _cell_length_b ...
2.637
0.009
0.5179
0.014
MP
Cr4Co3(PO4)6
data_[Cr4Co3P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [P-1] _cell_length_a [6.3723] _cell_length_b [7.9623]...
2.286
0.008
0.4851
0.0128
MP
FeH14C4NOF4
data_[Fe2H28C8N2O2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name...
3.151
0.11
0.5599
0.0999
MP
AcGaTe2
data_[Ac4Ga4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9855] _cell_length_b [7.9855] _cell_length_c [7.9855] _c...
0.491
0.0
0.2026
0.0
MP
Sr3La3Zn2RuO12
data_[Sr6La6Zn4Ru2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...
0.483
0.045
0.2004
0.0501
MP
Sr7SeN6
data_[Sr28Se4N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.7148] _cell_length_b [6.8555] _cell_length_c [13.5071] _...
0.478
0.423
0.199
0.2646
MP
RbAsO2
data_[Rb4As4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [7.6613] _cell_length_b [7.9346] _cell_length_c [5.6100] _cell...
3.882
0.0
0.6104
0.0
MP
Na2Bi4O7
data_[Na8Bi16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [11.3319] _cell_length_b [17.7312] _cell_length_c [5.9750] _...
2.548
0.01
0.51
0.0152
MP
Li9Co7O16
data_[Li9Co7O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6886] _cell_length_b [6.4110] _cell_length_c [7.5456] _cell...
0.125
0.009
0.0763
0.014
MP
Cd2Sb2O7
data_[Cd16Sb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4487] _cell_length_b [10.4487] _cell_length_c [10.4487...
0.378
0.0
0.1699
0.0
MP
Ba2Sr(ZrSe3)3
data_[Ba8Sr4Zr12Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [15.0190] _cell_length_b [4....
0.338
0.011
0.1573
0.0164
MP
Os(SeBr6)2
data_[Os2Se4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4888] _cell_length_b [11.9493] _cell_length_c [7.0153] ...
0.076
0.0
0.0522
0.0
MP
NdC3O11
data_[Nd4C12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1875] _cell_length_b [9.9173] _cell_length_c [10.1646] _...
0.358
0.64
0.1637
0.3468
MP
Zn3CdSe4
data_[Zn3Cd1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.8600] _cell_length_b [5.8600] _cell_length_c [5.8600] _c...
0.931
0.013
0.302
0.0188
MP
Sr2Pr2PtO6
data_[Sr6Pr6Pt3O18] 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 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.0425] _cell_length_b [6.042...
0.819
0.283
0.2799
0.2004
MP
Ca10Ge16(B2O17)3
data_[Ca20Ge32B12O102] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pba2] _cell_length_a [15.2885] _cell_length_b [2...
3.096
0.0
0.5557
0.0
MP
NdP3(H4O5)3
data_[Nd4P12H48O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 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 [8.9214] _cell_length_b [11.6...
4.586
0.107
0.6516
0.0978
MP
SrBrF
data_[Sr2Br2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2566] _cell_length_b [4.2566] _cell_length_c [7.5048] _ce...
5.004
0.0
0.6733
0.0
MP
In2(SO4)3
data_[In12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.5808] _cell_length_b [8.5808] _cell_length_c [23.4796] _cel...
3.753
0.0
0.6021
0.0
MP
Sr5CdN4
data_[Sr40Cd8N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.2135] _cell_length_b [15.8466] _cell_length_c [11.2432...
0.19
0.202
0.1042
0.1572
MP
Nd2EuBeO5
data_[Nd8Eu4Be4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [9.6081] _cell_length_b [6....
0.367
0.012
0.1665
0.0176
MP
Cs2NaMoI6
data_[Cs8Na4Mo4I24] 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 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0370] _cell_length_b [12...
1.085
0.071
0.3299
0.0714
MP
SnH8C2Br3N
data_[Sn8H64C16Br24N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a...
2.93
0.062
0.5426
0.0643
MP
GdCuSe2
data_[Gd4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6747] _cell_length_b [7.3766] _cell_length_c [7.1093] _...
0.689
0.0
0.2518
0.0
MP
KAuC2(SN)2
data_[K8Au8C16S16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...
2.223
0.128
0.4788
0.112
MP
SrSO4
data_[Sr4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2232] _cell_length_b [7.2232] _cell_length_c [7.2232] _cell...
3.929
0.217
0.6134
0.1656
MP
MnSiO3
data_[Mn14Si14O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [6.8194] _cell_length_b [7.7091] _cell_length_c [16.2650] _c...
2.606
0.009
0.5152
0.014
MP
SrMnP2O7
data_[Sr4Mn4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [5.4504] _cell_length_b [8.52...
3.933
0.0
0.6136
0.0
MP
Ba2Mn2ClF7
data_[Ba4Mn4Cl2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9930] _cell_length_b [6....
4.028
0.011
0.6195
0.0164
MP
C
data_[C42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.5259] _cell_length_b [2.5259] _cell_length_c [43.4403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_...
4.423
0.146
0.6426
0.1236
MP
Re2P2O11
data_[Re8P8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.4933] _cell_length_b [6.4005] _cell_length_c [7.9253] _cell...
0.571
0.0
0.2235
0.0
MP
Sn4SF6
data_[Sn12S3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.8552] _cell_length_b [8.8552] _cell_length_c [9.8903] _cell_a...
2.686
0.044
0.5222
0.0492
MP
Ba2Zn3(AsO)2
data_[Ba4Zn6As4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [I4/mmm] _cell_length_a [4.2245] _cell_length_b [4.2...
0.118
0.012
0.073
0.0176
MP
Li2TiCr3O8
data_[Li2Ti1Cr3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9175] _cell_length_b [5.9203...
0.683
0.083
0.2504
0.0805
MP
Ba6Tb2Ga4O15
data_[Ba12Tb4Ga8O30] 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 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.0546] _cell_length_b [6.0...
3.596
0.0
0.5917
0.0
MP
KErO2
data_[K3Er3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4460] _cell_length_b [3.4460] _cell_length_c [18.7552] _cell_...
3.961
0.0
0.6154
0.0
MP
Ba5Y3F19
data_[Ba10Y6F38] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2428] _cell_length_b [11.6969] _cell_length_c [11.8385] _cel...
6.297
0.09
0.7313
0.0857
MP
CsGd(WO4)2
data_[Cs4Gd4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Gd 1.2000 1.8000 1.0750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9745] _cell_length_b [10.86...
3.097
0.0
0.5558
0.0
MP
CsInHgS3
data_[Cs16In16Hg16S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6553] _cell_length_b [...
1.379
0.0
0.3765
0.0
MP
Al2O3
data_[Al6O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0347] _cell_length_b [3.0347] _cell_length_c [17.5042] _cell_angle_alpha [90.0000] _cell_ang...
4.003
0.103
0.6179
0.095
MP
H8C2SeS2(BrN2)2
data_[H32C8Se4S8Br8N16] 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 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_n...
2.556
0.112
0.5107
0.1012
MP
LiMnF3
data_[Li4Mn4F12] 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 [P-31c] _cell_length_a [5.4130] _cell_length_b [5.4130] _cell_length_c [9.8613] _ce...
3.605
0.066
0.5924
0.0675
MP
Rb4Hg5Te13
data_[Rb16Hg20Te52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2603] _cell_length_b [9.3727] _cell_length_c [35.4915...
0.869
0.0
0.29
0.0
MP
NaFePH2(CO3)2
data_[Na8Fe8P8H16C16O48] 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 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...
3.627
0.116
0.5938
0.104
MP
Sr5NbN5
data_[Sr20Nb4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.5123] _cell_length_b [18.0301] _cell_length_c [7.3345] _c...
1.247
0.0
0.3565
0.0
MP
Hg(AuF4)2
data_[Hg2Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mcc] _cell_length_a [5.9256] _cell_length_b [5.9256] _cell_length_c [10.6729] _...
1.574
0.0
0.4036
0.0
MP
Na2Zn2O3
data_[Na4Zn4O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9067] _cell_length_b [5.9659] _cell_length_c [6.0358] _ce...
1.057
0.007
0.325
0.0115
MP
NaCu5Se2Cl3O8
data_[Na4Cu20Se8Cl12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 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_leng...
0.068
0.016
0.0479
0.0221
MP
Ba2InBiS5
data_[Ba8In4Bi4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2122] _cell_length_b [18...
1.453
0.0
0.3871
0.0
MP
LiVBO3
data_[Li3V3B3O9] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [8.2072] _cell_length_b [8.2072] _c...
1.74
0.08
0.4248
0.0783
MP
Rb12Sn2Bi6O
data_[Rb12Sn2Bi6O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [12.7983] _cell_length_b [12...
0.079
0.032
0.0537
0.0383
MP
SiSnN2
data_[Si4Sn4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [5.5240] _cell_length_b [7.5426] _cell_length_c [4.9751] _cell...
0.0
0.14
0.0
0.1198
MP
InH5NOF4
data_[In2H10N2O2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 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 [5.8...
4.765
0.039
0.6611
0.0447
MP
Ho2HfS5
data_[Ho8Hf4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5396] _cell_length_b [7.7128] _cell_length_c [7.2444] _ce...
1.217
0.016
0.3518
0.0221
MP
Tc4Br7O
data_[Tc16Br28O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.0525] _cell_length_b [9.5027] _cell_length_c [21.1559]...
0.131
0.601
0.079
0.3332
MP
Ba2ThCu2Se5
data_[Ba4Th2Cu4Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.2843] _cell_length_b [4...
0.755
0.0
0.2664
0.0
MP
Pr2MgSe4
data_[Pr8Mg4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7653] _cell_length_b [8.7653] _cell_length_c [9.2501] _...
1.661
0.074
0.415
0.0737
MP
Li2V3FeO8
data_[Li8V12Fe4O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_length_a [8.4199] _cell_length_b [8...
1.236
0.029
0.3548
0.0354
MP
CaB2(H6O5)2
data_[Ca2B4H24O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 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 [8.0105] _cell_length_b [6.5879]...
5.588
0.011
0.7011
0.0164
MP
CSN2
data_[C4S4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.9479] _cell_length_b [10.6901] _cell_length_c [6.5428] _cell_...
2.474
0.28
0.5032
0.1988
MP
CoAs4F18
data_[Co2As8F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [7.4235] _cell_length_b [13.1410] _cell_length_c [10.3458] ...
3.442
0.0
0.5811
0.0
MP
Mn(BH4)2
data_[Mn9B18H72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3_112] _cell_length_a [10.2800] _cell_length_b [10.2800] _cell_length_c [10.9779] ...
1.827
0.01
0.4354
0.0152
MP
CaZn2(PO5)2
data_[Ca12Zn24P24O120] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [22.8055] _cell_length_b ...
0.925
0.293
0.3009
0.2053
MP
Li3Fe3O8
data_[Li6Fe6O16] 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/m] _cell_length_a [10.0915] _cell_length_b [5.9346] _cell_length_c [5.9441] _ce...
0.099
0.069
0.0639
0.0698
MP
ZnO
data_[Zn12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0555] _cell_length_b [3.0555] _cell_length_c [30.4099] _cell_angle_alpha [90.0000] _c...
0.543
0.173
0.2164
0.1403
MP
LiVOF2
data_[Li4V4O4F8] 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 [P-1] _cell_length_a [5.3296] _cell_length_b [6.6116] _c...
1.978
0.023
0.4527
0.0295
MP
LiV6O13
data_[Li2V12O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.7200] _cell_length_b [11.4647] _cell_length_c [12.1375] _cel...
0.689
0.083
0.2518
0.0805
MP
Na2CaP2O11
data_[Na8Ca4P8O44] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.0665] _cell_length_b [17.2379...
0.232
0.555
0.1205
0.3166
MP
Zn2SiGeN4
data_[Zn4Si2Ge2N8] 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 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.4014] _cell_length_b [5.153...
2.582
0.006
0.513
0.0101
MP
SbH4NCl6
data_[Sb4H16N4Cl24] 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 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 [12.3374] _cell_length_b [6.45...
1.939
0.0
0.4483
0.0
MP
HfScTc2
data_[Hf2Sc2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3652] _cell_length_b [11.2747] _cell_length_c [15.9446] _...
0.091
3.767
0.0599
0.8698
MP
BaH5BrO3
data_[Ba2H10Br2O6] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6454] _cell_length_b [4.64...
4.762
0.0
0.6609
0.0
MP
V2CoP2(H4O7)2
data_[V4Co2P4H16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 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 [I4/m] _cell_length_a [6...
2.121
0.002
0.4682
0.0042
MP
RbBi
data_[Rb16Bi16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.1476] _cell_length_b [7.6594] _cell_length_c [14.2247] _cell_angle_alpha [90.0000] _...
0.386
0.0
0.1724
0.0
MP
Y2MgS4
data_[Y16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [12.6776] _cell_length_b [7.5795] _cell_length_c [12.8161] _...
1.335
0.016
0.37
0.0221
MP
Ba2GaAsSe5
data_[Ba8Ga4As4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.7995] _cell_length_b [9...
1.87
0.0
0.4404
0.0
MP
KPrPCO7
data_[K2Pr2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5....
0.112
0.083
0.0702
0.0805
MP
KAl11O17
data_[K4Al44O68] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6556] _cell_length_b [9.7811] _cell_length_c [22.9091] _cel...
4.676
0.001
0.6564
0.0024
MP
CaPdF6
data_[Ca3Pd3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.3705] _cell_length_b [5.3705] _cell_length_c [14.7467] _cel...
2.106
0.0
0.4666
0.0
MP
CaAlSiH
data_[Ca1Al1Si1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1433] _cell_length_b [4.143...
0.369
0.005
0.1672
0.0088
MP
Ho2CdS4
data_[Ho8Cd4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.9804] _cell_length_b [8.0078] _cell_length_c [11.3964] _ce...
2.164
0.143
0.4727
0.1217
MP
Na6MnSe4
data_[Na12Mn2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.4209] _cell_length_b [9.4209] _cell_length_c [7.2749] ...
1.133
0.0
0.3381
0.0
MP
Si
data_[Si92] 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 [Cmcm] _cell_length_a [16.8118] _cell_length_b [12.8817] _cell_length_c [10.0342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_an...
1.522
0.129
0.3967
0.1127
MP
MgAlH4O2F5
data_[Mg4Al4H16O8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a ...
5.837
0.009
0.7121
0.014
MP
BaTbMn2O6
data_[Ba4Tb4Mn8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5826] _cell_length_b [7.790...
0.073
0.086
0.0506
0.0827
MP
KNa2Tl
data_[K2Na4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.9780] _cell_length_b [14.2111] _cell_length_c [20.0251] _c...
0.471
0.754
0.1971
0.384
MP
Li6Ti(BO3)3
data_[Li24Ti4B12O36] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0759] _cell_length_b [16...
0.041
0.101
0.0323
0.0936