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166-2_2_35074 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_35074

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.850

UC volume (Å³)

906.826

avg. TD₁₀

851

Lattice Parameters

9.960

102.384

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 78 108 144 176 210 263 324 365 408 488
VS T1	4.4.6.6.6.6_{2}
CS T2	1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486
VS T2	4.6.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
6.37	1.90	1.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_35074_bgbmin.cif
# energy = 0.002125
#FD = 19.85 T-atoms/1000 Angstroms^3

_cell_length_a           9.9601
_cell_length_b           9.9601
_cell_length_c           9.9601
_cell_angle_alpha        102.3837
_cell_angle_beta         102.3837
_cell_angle_gamma        102.3837
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51615 0.31859 0.12730
O O_11_1 0.45964 0.45964 0.13071
O O_11_2 0.46058 0.23897 0.23897
O O_12_1 0.68939 0.36517 0.17232
O O_12_2 0.78990 0.54348 0.03215
Si Si2 0.81860 0.50000 0.18140

_iza_sc_Energy_eV_TO2 = 0.002125

_iza_sc_FrameworkDensity = 19.849735

_iza_sc_avgTD10 = 849.667

loop_
_iza_sc_CoordinationSequence
1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486 
1 4 10 21 36 55 78 108 144 176 210 263 324 365 408 488

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{3}
4.4.6.6.6.6_{2}

#MMJT_TO_anneal_parms 16 9.960052417 1.786932132 0.516150652 0.318591029 0.127303633 0.181398140 0.459636144 0.130711504 0.460576401 0.238970013 0.689387298 0.365172849 0.172316753 0.789900298 0.543477384 0.032153609 0.002125150
# Graph Descriptor
# 166-2
# 2
# 0 2 
# 4
# 0 79 0
# 0 85 0
# 0 0 1
# 0 16 1