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166_5_84700258 Dupes Run TOTOPOL

Structure Data

Name

166_5_84700258

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

15.177

UC volume (Å³)

10674.388

avg. TD₁₀

683

Lattice Parameters

17.478

40.349

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 28 43 62 86 113 143 177 209 247 295 347 403
VS T1	4.5.4.8.6.6
CS T2	1 4 10 18 27 40 61 89 119 146 170 199 239 296 359 417
VS T2	4.4.5.6.6.6
CS T3	1 4 10 19 30 43 58 78 104 138 178 219 258 293 328 374
VS T3	4.4.5_{2}.6.8.8
CS T4	1 4 10 19 30 44 60 82 111 143 177 213 252 294 343 396
VS T4	4.5.4.6.5.12_{2}
CS T5	1 4 9 17 28 43 64 90 118 144 170 202 243 294 352 409
VS T5	4.4.4.6.6.12

Topological Spheres data

D_i	D_f	D_sf
10.21	5.52	2.26

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_84700258_bgbmin.cif
# energy = 0.047417
#FD = 15.18 T-atoms/1000 Angstroms^3

_cell_length_a           17.4779
_cell_length_b           17.4779
_cell_length_c           40.3491
_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 0.33510 0.49982 0.13156
O O_11_1 0.33333 0.45322 0.16667
O O_11_2 0.39376 0.60624 0.13538
O O_11_3 0.23588 0.47177 0.12118
O O_12_1 0.37527 0.46895 0.10254
Si Si2 0.39464 0.44240 0.06689
O O_22_1 0.50127 0.49873 0.06121
O O_23_1 0.35831 0.33578 0.07001
O O_24_1 0.46807 0.34645 -0.03745
Si Si3 0.33707 0.25028 0.04806
O O_33_1 0.34106 0.17053 0.06819
O O_34_1 0.41030 0.28650 0.02078
O O_35_1 0.24197 0.21279 0.03114
Si Si4 0.49772 0.33447 0.00000
O O_44_1 0.56964 0.43036 0.01519
O O_44_2 0.54017 0.27008 -0.00177
Si Si5 0.17510 0.17510 0.00000
O O_55_1 0.16201 0.08100 -0.01145

_iza_sc_Energy_eV_TO2 = 0.047417

_iza_sc_FrameworkDensity = 15.176552

_iza_sc_avgTD10 = 682.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 43 64 90 118 144 170 202 243 294 352 409 
1 4 10 18 28 43 62 86 113 143 177 209 247 295 347 403 
1 4 10 19 30 44 60 82 111 143 177 213 252 294 343 396 
1 4 10 18 27 40 61 89 119 146 170 199 239 296 359 417 
1 4 10 19 30 43 58 78 104 138 178 219 258 293 328 374

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.5.4.8.6.6
4.5.4.6.5.12_{2}
4.4.5.6.6.6
4.4.5_{2}.6.8.8

#MMJT_TO_anneal_parms 45 17.477879080 40.349095972 0.335104389 0.499815788 0.131558529 0.394639561 0.442401794 0.066893888 0.337071983 0.250278092 0.048064833 0.497722342 0.334468735 0.000000002 0.175103524 0.453216883 0.606243456 0.135380103 0.471765192 0.121184324 0.375274740 0.468949669 0.102544568 0.498731411 0.061210535 0.358313903 0.335780172 0.070010279 0.468073728 0.346450184 -0.037450185 0.170531900 0.068189195 0.410298369 0.286496820 0.020782932 0.241974141 0.212789102 0.031142858 0.430364394 0.015186902 0.270083171 -0.001766811 0.081004732 -0.011445781 0.047416996
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 20 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 37 3
# 4 25 4