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166-2_2_25928 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_25928

Type Code

SAT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

21.822

UC volume (Å³)

1099.837

avg. TD₁₀

764

Lattice Parameters

10.527

78.033

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444
VS T1	4.4.4.6.6.8
CS T2	1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435
VS T2	4.6.4.8.6.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_25928_bgbmin.cif
# energy = 0.974876
#FD = 21.82 T-atoms/1000 Angstroms^3

_cell_length_a           10.5270
_cell_length_b           10.5270
_cell_length_c           10.5270
_cell_angle_alpha        78.0331
_cell_angle_beta         78.0331
_cell_angle_gamma        78.0331
_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 0.78188 0.53002 0.02233
O O_11_1 0.84806 0.50000 0.15194
O O_11_2 0.43368 0.11759 0.11759
O O_11_3 0.62898 0.62898 0.03143
O O_12_1 0.79644 0.37337 0.03758
Si Si2 0.89674 0.75808 0.10325
O O_22_1 0.82248 0.17752 0.00000
O O_22_2 0.25050 0.04805 0.04805
O O_22_3 0.74881 0.74881 0.16267

_iza_sc_Energy_eV_TO2 = 0.974876

_iza_sc_FrameworkDensity = 21.821594

_iza_sc_avgTD10 = 763.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 21 10.526970217 1.361935062 0.781877522 0.530019050 0.022329347 0.896736558 0.758084806 0.103251038 0.151944185 0.433677181 0.117590710 0.628981224 0.031431458 0.796444263 0.373374372 0.037583036 0.177519545 0.250496953 0.048051955 0.748811365 0.162669095 0.974875699
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 7
# 0 29 0
# 0 75 0
# 0 79 0
# 0 29 1
# 1 47 1
# 1 75 1
# 1 79 1