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164_3_222653 Dupes Run TOTOPOL

Structure Data

Name

164_3_222653

Type Code

AFV

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.698

UC volume (Å³)

1911.063

avg. TD₁₀

705

Lattice Parameters

13.282

12.508

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 48 68 88 112 144 182 221 258 297 344 401
VS T1	4.4.4.6.6.8
CS T2	1 4 9 17 29 46 67 90 116 145 178 216 257 301 348 400
VS T2	4.4.4.8.6.8
CS T3	1 4 10 20 32 46 64 88 118 148 178 214 258 308 356 400
VS T3	4.4.6.6.8.8

Topological Spheres data

D_i	D_f	D_sf
7.11	3.58	2.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_222653_bgbmin.cif
# energy = 0.013122
#FD = 15.70 T-atoms/1000 Angstroms^3

_cell_length_a           13.2824
_cell_length_b           13.2824
_cell_length_c           12.5081
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44293 0.10613 0.08235
O O_11_1 0.37266 0.00000 1.00000
O O_11_2 0.58140 0.16280 0.06252
O O_11_3 0.40499 0.20249 0.06212
O O_12_1 0.41208 0.05929 0.20399
Si Si2 0.43568 0.09955 0.32811
O O_22_1 0.54255 0.08509 0.37306
O O_22_2 0.46877 0.23439 0.33814
O O_23_1 0.31925 0.01800 0.39577
Si Si3 0.23976 0.00000 0.50000
O O_33_1 0.22552 0.11276 0.51775

_iza_sc_Energy_eV_TO2 = 0.013122

_iza_sc_FrameworkDensity = 15.698128

_iza_sc_avgTD10 = 703.800

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 46 67 90 116 145 178 216 257 301 348 400 
1 4 9 17 30 48 68 88 112 144 182 221 258 297 344 401 
1 4 10 20 32 46 64 88 118 148 178 214 258 308 356 400

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.6.6.8
4.4.6.6.8.8

#MMJT_TO_anneal_parms 26 13.282389911 12.508070477 0.442925957 0.106126375 0.082354513 0.435681319 0.099547033 0.328105020 0.239757361 0.372655221 0.162798836 0.062518128 0.202494103 0.062121631 0.412078567 0.059290656 0.203991810 0.085094874 0.373064145 0.234386769 0.338139704 0.319252121 0.018001753 0.395765018 0.112761258 0.517752750 0.013122432
# Graph Descriptor
# 164
# 3
# 0 0 4 
# 8
# 0 18 0
# 0 45 0
# 0 48 0
# 0 0 1
# 1 45 1
# 1 48 1
# 1 0 2
# 2 31 2