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SLME_1K_dtest

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Reduced Formula
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CIF
stringlengths
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Material ID
stringlengths
6
10
SLME
stringlengths
3
6
norm_SLME
stringlengths
3
6
KSiBiS4
data_[K4Si4Bi4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5252] _cell_length_b [6.76...
mp-866651
6.494
0.1982
Li5CrCl8
data_[Li10Cr2Cl16] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2069] _cell_length_b [10.1161] _cell_length_c [7.2047] ...
mp-23361
2.051
0.0626
KHgSbS3
data_[K8Hg8Sb8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0433] _cell_length_b [9.1618...
mp-6678
6.968
0.2127
Cs4P2PdSe8
data_[Cs8P4Pd2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7296] _cell_length_b [13...
mp-866688
11.667
0.3562
Sn2OF5
data_[Sn8O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1877] _cell_length_b [6.6919] _cell_length_c [8.3231] _cell_...
mp-29590
0.822
0.0251
Ca4As2O
data_[Ca8As4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5461] _cell_length_b [4.5461] _cell_length_c [15.4064] _c...
mp-8789
15.708
0.4795
RbZn4(BO3)3
data_[Rb2Zn8B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.9799] _cell_length_b [5.0623...
mp-542143
0.0
0.0
Ag3AsS3
data_[Ag24As8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.0215] _cell_length_b [6.3540] _cell_length_c [16.9784] _...
mp-561620
9.27
0.283
TiGePt
data_[Ti4Ge4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9483] _cell_length_b [5.9483] _cell_length_c [5.9483] _c...
mp-1008680
7.583
0.2315
K3NaRe2O9
data_[K6Na2Re4O18] 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 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1257] _cell_length_b [6....
mp-541393
1.649
0.0503
Na2PtC2
data_[Na2Pt1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5570] _cell_length_b [4.5570] _cell_length_c [5.2259] _cel...
mp-4366
18.164
0.5545
Rb3VS4
data_[Rb12V4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4687] _cell_length_b [11.0199] _cell_length_c [9.4577] _cel...
mp-505721
13.614
0.4156
NaTi(SiO3)2
data_[Na2Ti2Si4O12] 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 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 [5.3146] _cell_length_b [6.650...
mp-1105550
12.098
0.3693
Bi2Te2WO10
data_[Bi8Te8W4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 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 [C2/c] _cell_length_a [12.6864] _cell_length_b [5.707...
mp-559837
0.0
0.0
MnSbS2Br
data_[Mn4Sb4S8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7257] _cell_length_b [3.86...
mp-554061
19.035
0.5811
BaPbO3
data_[Ba4Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0603] _cell_length_b [8.5613] _cell_length_c [6.1391] _cel...
mp-22230
2.584
0.0789
SiI3
data_[Si8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.0842] _cell_length_b [12.8061] _cell_length_c [8.0900] _cell_angle_alpha [90.0000] _cell_...
mp-29109
0.091
0.0028
Bi3BrO4
data_[Bi12Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.7306] _cell_length_b [19.0560] _cell_length_c [5.7449] _c...
mp-29447
1.167
0.0356
P2Rh
data_[P8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7614] _cell_length_b [5.8032] _cell_length_c [5.8539] _cell_angle_alpha [90.0000] _cell_a...
mp-15953
15.301
0.4671
CsTaGeS5
data_[Cs2Ta2Ge2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0624] _cell_length_b [7.486...
mp-865606
26.431
0.8069
Co3Se4(ClO5)2
data_[Co6Se8Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [C2/m] _cell_length_a [7.5174] _cell_length_b [14.0...
mp-1105151
0.0
0.0
CuBr
data_[Cu2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8540] _cell_length_b [3.8540] _cell_length_c [6.0448] _cell_angle_alpha [90.0000] _cell...
mp-22917
18.049
0.551
PdCl2
data_[Pd2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [3.8023] _cell_length_b [11.5018] _cell_length_c [3.3806] _cell_angle_alpha [90.0000] _cell_...
mp-569008
3.919
0.1196
Li2Co(WO4)2
data_[Li2Co1W2O8] 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 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 [5.0430] _cell_length_b [5.6864] ...
mp-552307
0.006
0.0002
NaNb3O8
data_[Na2Nb6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8106] _cell_length_b [8.8545] _cell_length_c [10.2759] _ce...
mp-623854
0.002
0.0001
LiSbS2
data_[Li18Sb18S36] 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 [R-3] _cell_length_a [13.9603] _cell_length_b [13.9603] _cell_length_c [9.3291] _...
mp-14591
15.174
0.4632
BaGeS3
data_[Ba8Ge8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.5562] _cell_length_b [5.8042] _cell_length_c [13.4896] ...
mp-1195469
0.897
0.0274
CrH18I7N6
data_[Cr2H36I14N12] 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 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9434] _cell_length_b [8.098...
mp-758907
12.75
0.3892
Ag2GePbS4
data_[Ag8Ge4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [10.1797] _cell_length_b [10....
mp-861942
12.257
0.3742
TlF3
data_[Tl4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9332] _cell_length_b [7.0065] _cell_length_c [4.8001] _cell_angle_alpha [90.0000] _cell_an...
mp-2632
3.52
0.1075
CrCl3
data_[Cr4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0001] _cell_length_b [10.3831] _cell_length_c [6.2900] _cell_angle_alpha [90.0000] _cell...
mp-27630
6.034
0.1842
Te8RuCl2
data_[Te32Ru4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3427] _cell_length_b [14.6804] _cell_length_c [10.7015] ...
mp-1191663
16.277
0.4969
Na2Pd(NO3)4
data_[Na4Pd2N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2390] _cell_length_b [7.96...
mp-560120
0.156
0.0048
NaCr3O8
data_[Na2Cr6O16] 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 [C2/m] _cell_length_a [8.7128] _cell_length_b [5.5492] _cell_length_c [7.0282] _cel...
mp-19280
3.581
0.1093
Cs2Sb2Pd
data_[Cs8Sb8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6938] _cell_length_b [15.2553] _cell_length_c [6.8399] _c...
mp-1078965
24.002
0.7327
ZrSe3
data_[Zr2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4804] _cell_length_b [3.7799] _cell_length_c [9.7117] _cell_angle_alpha [90.0000] _cell...
mp-1683
17.76
0.5422
NbSeI3
data_[Nb8Se8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.3092] _cell_length_b [14.5925] _cell_length_c [13.8320] _c...
mp-541817
24.951
0.7617
KNO2
data_[K2N2O4] 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 [Cm] _cell_length_a [6.8546] _cell_length_b [5.7087] _cell_length_c [4.0909] _cell_angle...
mp-34857
0.0
0.0
Rb5(CoO2)2
data_[Rb10Co4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [6.9724] _cell_length_b [9.2280] _cell_length_c [9.5658] _cell...
mp-541389
4.589
0.1401
K2PtBr6
data_[K8Pt4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3680] _cell_length_b [10.3680] _cell_length_c [10.3680] ...
mp-27691
9.914
0.3026
AsI3
data_[As6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.3845] _cell_length_b [7.3845] _cell_length_c [21.6118] _cell_angle_alpha [90.0000] _cell_an...
mp-23218
4.813
0.1469
Ca6GaN5
data_[Ca12Ga2N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [6.3013] _cell_length_b [6.3013] _cell_length_c [12.1681...
mp-17875
14.648
0.4472
Rb2CoCl4
data_[Rb8Co4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3240] _cell_length_b [7.1609] _cell_length_c [12.7251] _...
mp-23076
0.001
0.0
Ba2GaBiS5
data_[Ba8Ga4Bi4S20] 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 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3769] _cell_length_b [9.0...
mp-1201906
2.974
0.0908
Nb4Te9I4O
data_[Nb16Te36I16O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [23.1187] _cell_length_b [6.3...
mp-558408
20.191
0.6164
Cs2SeCl6
data_[Cs8Se4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4007] _cell_length_b [10.4007] _cell_length_c [10.4007...
mp-27830
0.71
0.0217
RuO4
data_[Ru8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [8.4668] _cell_length_b [8.4668] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_a...
mp-554791
1.116
0.0341
Si2Os
data_[Si32Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.1786] _cell_length_b [8.1088] _cell_length_c [8.2229] _cell_angle_alpha [90.0000] _cel...
mp-17123
13.181
0.4024
Sr3As4
data_[Sr24As32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [14.9377] _cell_length_b [17.9835] _cell_length_c [6.0194] _cell_angle_alpha [90.0000] _ce...
mp-15339
26.237
0.8009
MgCu2SiSe4
data_[Mg2Cu4Si2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.0115] _cell_length_b [6...
mp-1188827
22.772
0.6952
SrTiO3
data_[Sr1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9127] _cell_length_b [3.9127] _cell_length_c [3.9127] _cel...
mp-5229
1.171
0.0357
Ga2NiCl8
data_[Ga8Ni4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.0165] _cell_length_b [7.8549] _cell_length_c [11.6157] ...
mp-580999
6.144
0.1876
RbAu3Se2
data_[Rb1Au3Se2] 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 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2271] _cell_length_b [6.2271] _cell_length_c [5.3038] _c...
mp-9385
5.781
0.1765
SrMnO3
data_[Sr4Mn4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4523] _cell_length_b [5.4523] _cell_length_c [9.0932] ...
mp-19001
8.563
0.2614
Ba2GaBiTe5
data_[Ba8Ga4Bi4Te20] 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 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.7119] _cell_length_b [9...
mp-1202829
29.663
0.9055
RbLiCrO4
data_[Rb2Li2Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [5.3387] _cell_length_b [5.338...
mp-18741
0.0
0.0
As(IF2)3
data_[As2I6F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8391] _cell_length_b [8.0131] _cell_length_c [10.4352] _cell_...
mp-27445
12.44
0.3798
Rb2Cr2O7
data_[Rb4Cr4O14] 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 [P-1] _cell_length_a [7.3910] _cell_length_b [7.5662] _cell_length_c [7.8184] _cell...
mp-557144
0.03
0.0009
BP(IBr)3
data_[B4P4I12Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6394] _cell_length_b [11.999...
mp-567433
3.887
0.1187
Rb2Nb3Cl7O5
data_[Rb8Nb12Cl28O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.2829] _cell_length_b [9...
mp-558393
1.135
0.0346
NaFeO2
data_[Na4Fe4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [5.6552] _cell_length_b [5.6552] _cell_length_c [7.2787] _...
mp-21880
0.005
0.0002
Ba2CoO4
data_[Ba8Co4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6800] _cell_length_b [5.8875] _cell_length_c [10.5078] _ce...
mp-17478
1.38
0.0421
Cs3Ru2Cl9
data_[Cs6Ru4Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.3240] _cell_length_b [7.3240] _cell_length_c [17.734...
mp-541646
2.571
0.0785
Cs2Ge2S5
data_[Cs16Ge16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.9486] _cell_length_b [16.0578] _cell_length_c [9.5735] ...
mp-572598
0.921
0.0281
Na5InS4
data_[Na10In2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7616] _cell_length_b [8.7525] _cell_length_c [7.8122] _c...
mp-29376
4.02
0.1227
KCr5S8
data_[K2Cr10S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9809] _cell_length_b [3.4935] _cell_length_c [8.7044] _cel...
mp-12178
19.569
0.5974
ZrP2S7
data_[Zr16P32S112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.9601] _cell_length_b [15.0121] _cell_length_c [29.9649] _...
mp-31014
8.128
0.2481
Cs3Cu2Br5
data_[Cs12Cu8Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6831] _cell_length_b [11.0157] _cell_length_c [13.6225]...
mp-582423
2.455
0.0749
Na3P11
data_[Na12P44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [9.8080] _cell_length_b [12.4508] _cell_length_c [10.4483] _cell_angle_alpha [90.0000] _cell...
mp-473
9.414
0.2874
Ba4Na(BiO4)3
data_[Ba8Na2Bi6O24] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.6993] _cell_length_b [8.6...
mp-559352
9.861
0.301
LiAsSe2
data_[Li4As4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.4688] _cell_length_b [5.5713] _cell_length_c [5.6274] _cel...
mp-1078724
28.539
0.8712
NaFe(SO4)2
data_[Na2Fe2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1763] _cell_length_b [5.2323...
mp-1102092
1.263
0.0386
TeRhCl
data_[Te4Rh4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5918] _cell_length_b [3.6824] _cell_length_c [6.6674] _c...
mp-22945
23.801
0.7266
K2Te3
data_[K8Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0423] _cell_length_b [10.2237] _cell_length_c [4.6603] _cell_angle_alpha [90.0000] _cell_...
mp-7289
16.849
0.5143
SnS2
data_[Sn16S32] 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 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4316] _cell_length_b [10.4316] _cell_length_c [10.4316] _cell_angle_alpha [90.0000] _ce...
mp-1095397
10.593
0.3234
InCl
data_[In4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3269] _cell_length_b [12.2153] _cell_length_c [4.4337] _cell_angle_alpha [90.0000] _cell_...
mp-571555
14.641
0.4469
Na5NbO5
data_[Na20Nb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2702] _cell_length_b [10.1956] _cell_length_c [9.9978] _c...
mp-5477
0.0
0.0
In2Si(AgS3)2
data_[In8Si4Ag8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.3398] _cell_length_b [7.302...
mp-558407
15.143
0.4623
BaNiF6
data_[Ba3Ni3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3151] _cell_length_b [7.3151] _cell_length_c [6.9754] _cel...
mp-613910
1.866
0.057
Ba2MnMoO6
data_[Ba8Mn4Mo4O24] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3175] _cell_length_b [8.3...
mp-20399
10.1
0.3083
Li4NCl
data_[Li12N3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6213] _cell_length_b [3.6213] _cell_length_c [19.5769] _ce...
mp-29149
5.633
0.172
Y2S2O
data_[Y8S8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2754] _cell_length_b [6.8896] _cell_length_c [6.8649] _cell_a...
mp-8869
0.657
0.0201
LiMnH6O7
data_[Li2Mn2H12O14] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.7701] _cell_length_b [7.7...
mp-23785
2.351
0.0718
ZnPdF6
data_[Zn3Pd3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [4.9370] _cell_length_b [4.9370] _cell_length_c [13.6669] _cel...
mp-13983
0.253
0.0077
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 [14.1744] _cell_length_b [11.3965] _cell_length_c [6.6788] ...
mp-1104676
22.75
0.6945
CsCu2Br3
data_[Cs4Cu8Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.1305] _cell_length_b [12.6437] _cell_length_c [5.5367] ...
mp-23017
7.754
0.2367
CdI2
data_[Cd5I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2894] _cell_length_b [4.2894] _cell_length_c [36.3728] _cell_angle_alpha [90.0000] _cell_...
mp-567359
1.43
0.0437
Cs2HgBr4
data_[Cs8Hg4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3899] _cell_length_b [7.9777] _cell_length_c [14.0920] ...
mp-619546
0.878
0.0268
SrHg2(ClO)2
data_[Sr4Hg8Cl8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 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 [8.4540] _cell_length_b [7.1...
mp-554351
3.191
0.0974
Rb2S5
data_[Rb8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5974] _cell_length_b [6.8159] _cell_length_c [18.6664] _cell_angle_alpha [90.0000] _...
mp-16911
4.098
0.1251
RbMoIO6
data_[Rb4Mo4I4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.8469] _cell_length_b [10.4...
mp-554787
0.569
0.0174
PtI4
data_[Pt8I32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.9337] _cell_length_b [13.3952] _cell_length_c [15.9144] _cell_angle_alpha [90.0000] _cell_...
mp-669496
28.992
0.885
Cs3InO3
data_[Cs12In4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2085] _cell_length_b [7.3524] _cell_length_c [11.8347] ...
mp-28381
0.854
0.0261
ZnCu2GeS4
data_[Zn2Cu4Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.4030] _cell_length_b [6.4...
mp-1105527
26.755
0.8167
WN2
data_[W1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9164] _cell_length_b [2.9164] _cell_length_c [3.9011] _cell_angle_alpha [90.0000] _cell_angl...
mp-999549
14.911
0.4552
CsHgBr3
data_[Cs12Hg12Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [23.9349] _cell_length_b [8.0801] _cell_length_c [14.5094...
mp-1194175
5.616
0.1714
CsS3
data_[Cs4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7467] _cell_length_b [9.3153] _cell_length_c [11.6516] _cell_angle_alpha [84.9346] _cell_an...
mp-1188913
7.762
0.2369
Y2Mn2O7
data_[Y16Mn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.9013] _cell_length_b [9.9013] _cell_length_c [9.9013] _ce...
mp-18831
17.633
0.5383
LiTlO2
data_[Li4Tl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.6359] _cell_length_b [4.6359] _cell_length_c [9.3047] _...
mp-8179
10.485
0.3201
CdGe(BiO3)2
data_[Cd4Ge4Bi8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [10.5861] _cell_length_b [10....
mp-555027
2.574
0.0786