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166-2_2_30154 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_30154

Type Code

SAT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

17.968

UC volume (Å³)

1335.685

avg. TD₁₀

764

Lattice Parameters

12.588

57.695

Topological Data

CS and VS

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

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_30154_bgbmin.cif
# energy = 0.968202
#FD = 17.97 T-atoms/1000 Angstroms^3

_cell_length_a           12.5878
_cell_length_b           12.5878
_cell_length_c           12.5878
_cell_angle_alpha        57.6951
_cell_angle_beta         57.6951
_cell_angle_gamma        57.6951
_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 0.70114 0.18751 0.00000
O O_11_1 0.67487 0.32513 0.00000
O O_11_2 0.79926 0.17141 0.17141
O O_11_3 0.79965 0.05636 0.05636
O O_12_1 0.56618 0.19666 0.00000
Si Si2 0.44235 0.18520 0.00000
O O_22_1 0.87498 0.50000 0.12502
O O_22_2 0.32953 0.32953 0.00000
O O_22_3 0.34355 0.12166 0.12166

_iza_sc_Energy_eV_TO2 = 0.968202

_iza_sc_FrameworkDensity = 17.968304

_iza_sc_avgTD10 = 763.000

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

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.6.4.8.6.6

#MMJT_TO_anneal_parms 21 12.587800057 1.006969822 0.701136515 0.187509510 0.000000002 0.442353976 0.185196643 0.000000026 0.325129217 0.799260198 0.171410931 0.799651423 0.056357486 0.566175887 0.196658332 0.000000105 0.125018375 0.329532090 0.000000006 0.343551623 0.121662109 0.968202319
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 7
# 0 34 0
# 0 75 0
# 0 85 0
# 0 0 1
# 1 40 1
# 1 79 1
# 1 85 1