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158_3_3634677 Dupes Run TOTOPOL

Structure Data

Name

158_3_3634677

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.100

UC volume (Å³)

994.460

avg. TD₁₀

870

Lattice Parameters

15.142

5.008

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500
VS T1	3.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
4.86	4.44	1.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_158_3_3634677_bgbmin.cif
# energy = 0.009870
#FD = 18.10 T-atoms/1000 Angstroms^3

_cell_length_a           15.1423
_cell_length_b           15.1423
_cell_length_c           5.0081
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 c 1'
_symmetry_Int_Tables_number 158

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21538 0.31465 0.00000
O O_11_1 0.12491 0.30507 0.19146
O O_12_1 0.24079 0.22428 0.06565
O O_13_1 0.10545 0.42402 0.54609
Si Si2 0.35159 0.23309 0.10995
O O_22_1 0.36226 0.21039 0.42128
O O_23_1 -0.09266 0.34783 0.53202
Si Si3 0.01610 0.45043 0.47947
O O_33_1 0.51560 0.54136 0.16939

_iza_sc_Energy_eV_TO2 = 0.009870

_iza_sc_FrameworkDensity = 18.100481

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 28 15.142270769 5.008062552 0.215381695 0.314651966 0.351590209 0.233092015 0.109945693 0.016104695 0.450432005 0.479465925 0.124908983 0.305071795 0.191462358 0.240790030 0.224282154 0.065650969 0.105445901 0.424023834 0.546092685 0.362255161 0.210392470 0.421281878 -0.092659884 0.347834042 0.532024593 0.515603978 0.541358661 0.169386581 0.009869621
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 15 0
# 0 0 1
# 0 16 2
# 1 19 1
# 1 16 2
# 2 21 2