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166_5_71777220 Dupes Run TOTOPOL

Structure Data

Name

166_5_71777220

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

22.271

UC volume (Å³)

8082.131

avg. TD₁₀

811

Lattice Parameters

24.939

15.005

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 17 29 49 69 100 130 171 214 263 323 381 445 508
VS T1	4.4_{2}.4.6.4.12_{3}
CS T2	1 4 9 17 29 49 69 100 132 171 214 263 323 381 446 510
VS T2	4.4.4.5.4.7_{2}
CS T3	1 4 12 23 34 48 70 102 138 182 233 274 314 369 439 514
VS T3	5.8_{4}.5.12_{14}.6.7_{2}
CS T4	1 4 9 17 27 46 67 97 136 172 207 256 304 373 444 508
VS T4	4.6_{2}.4_{2}.5.6.7
CS T5	1 4 10 20 34 51 72 99 135 179 229 279 322 374 443 507
VS T5	4_{2}.6.5.8_{2}.7.8_{2}

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 1.014

data_166_5_71777220_bgbmin.cif
# energy = 0.999989
#FD = 22.27 T-atoms/1000 Angstroms^3

_cell_length_a           24.9392
_cell_length_b           24.9392
_cell_length_c           15.0048
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28569 0.46648 0.08645
O O_11_1 0.33333 0.49624 0.16667
O O_11_2 0.24640 0.49281 0.12538
O O_12_1 0.30599 0.50158 -0.01508
O O_13_1 0.42048 0.47680 0.23107
Si Si2 0.50875 0.34820 0.10467
O O_22_1 0.57830 0.42170 0.11038
O O_24_1 0.45898 0.34945 0.05447
O O_25_1 0.46204 0.31282 0.19827
Si Si3 0.40354 0.42176 0.15620
O O_34_1 0.44317 0.42454 0.07989
O O_34_2 0.41857 0.35888 -0.08213
O O_35_1 0.27659 0.30155 0.13928
Si Si4 0.40619 0.35320 0.02178
O O_45_1 0.33177 0.27979 0.03710
Si Si5 0.28112 0.24247 0.12057
O O_55_1 0.33333 0.23189 0.16667

_iza_sc_Energy_eV_TO2 = 0.999989

_iza_sc_FrameworkDensity = 22.271350

_iza_sc_avgTD10 = 810.200

loop_
_iza_sc_CoordinationSequence
1 4 12 23 34 48 70 102 138 182 233 274 314 369 439 514 
1 4 10 20 34 51 72 99 135 179 229 279 322 374 443 507 
1 4 9 17 27 46 67 97 136 172 207 256 304 373 444 508 
1 4 9 17 29 49 69 100 132 171 214 263 323 381 446 510 
1 4 8 17 29 49 69 100 130 171 214 263 323 381 445 508

loop_
_iza_sc_VertexSymbols
5.8_{4}.5.12_{14}.6.7_{2}
4_{2}.6.5.8_{2}.7.8_{2}
4.6_{2}.4_{2}.5.6.7
4.4.4.5.4.7_{2}
4.4_{2}.4.6.4.12_{3}

#MMJT_TO_anneal_parms 47 24.939227915 15.004769299 0.285688910 0.466483328 0.086449583 0.508751255 0.348196024 0.104669818 0.403540690 0.421756498 0.156201428 0.406188842 0.353204733 0.021777120 0.281121960 0.242466139 0.120565812 0.496238948 0.492805110 0.125382798 0.305988777 0.501577145 -0.015076591 0.420483239 0.476799763 0.231073030 0.421698173 0.110378368 0.458982653 0.349447156 0.054466834 0.462035631 0.312821227 0.198265884 0.443167905 0.424539110 0.079890344 0.418574306 0.358881290 -0.082130887 0.276585797 0.301551705 0.139282459 0.331769195 0.279787174 0.037098245 0.231888831 0.999989316
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 12
# 0 20 0
# 0 35 0
# 0 7 1
# 0 20 2
# 1 34 1
# 1 0 3
# 1 20 4
# 2 0 3
# 2 7 3
# 2 20 4
# 3 0 4
# 4 20 4