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163_2_169523 Dupes Run TOTOPOL

Structure Data

Name

163_2_169523

Type Code

LOS

Spacegroup

163

P -3 1 c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.523

UC volume (Å³)

1229.313

avg. TD₁₀

817

Lattice Parameters

12.170

9.584

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470
VS T1	4.4.6.6.6.6
CS T2	1 4 10 20 34 52 74 102 136 172 210 252 300 354 410 468
VS T2	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
5.34	2.22	1.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_163_2_169523_bgbmin.cif
# energy = 0.009283
#FD = 19.52 T-atoms/1000 Angstroms^3

_cell_length_a           12.1698
_cell_length_b           12.1698
_cell_length_c           9.5844
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 1 c'
_symmetry_Int_Tables_number 163

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32940 0.42566 0.21878
O O_11_1 0.04323 0.52162 0.25000
O O_11_2 0.24751 0.49502 0.25000
O O_12_1 0.27501 0.29874 0.31408
O O_12_2 0.38667 0.07125 -0.05579
Si Si2 0.25775 0.02298 0.03328
O O_22_1 0.14025 -0.09131 -0.04991

_iza_sc_Energy_eV_TO2 = 0.009283

_iza_sc_FrameworkDensity = 19.523205

_iza_sc_avgTD10 = 816.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 102 136 172 210 252 300 354 410 468 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 19 12.169788981 9.584366413 0.329401838 0.425664251 0.218783936 0.257754859 0.022979811 0.033276694 0.521615672 0.495020762 0.275008307 0.298742539 0.314082152 0.386671781 0.071246390 -0.055791968 0.140248253 -0.091305928 -0.049906851 0.009282594
# Graph Descriptor
# 163
# 2
# 0 0 
# 5
# 0 10 0
# 0 11 0
# 0 13 1
# 0 21 1
# 1 19 1