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166_5_91257795 Dupes Run TOTOPOL

Structure Data

Name

166_5_91257795

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

22.203

UC volume (Å³)

7296.190

avg. TD₁₀

841

Lattice Parameters

15.129

36.810

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 62 95 128 163 208 266 331 396 462 535 617
VS T1	4.4.4.10_{2}.6.10_{3}
CS T2	1 4 8 13 22 38 60 85 114 149 188 229 277 339 412 487
VS T2	4.4.4.4.6.10
CS T3	1 4 10 19 31 47 67 93 127 168 211 255 305 365 437 519
VS T3	4.6.4.6_{3}.6.10
CS T4	1 4 12 23 34 48 70 102 140 183 232 279 324 390 482 577
VS T4	6.6.6.6.6_{2}.6_{2}
CS T5	1 4 10 20 36 58 82 110 147 194 246 299 358 429 513 604
VS T5	4.6.4.6_{3}.6.10_{3}

Topological Spheres data

D_i	D_f	D_sf
7.58	1.09	0.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_91257795_bgbmin.cif
# energy = 0.237096
#FD = 22.20 T-atoms/1000 Angstroms^3

_cell_length_a           15.1287
_cell_length_b           15.1287
_cell_length_c           36.8097
_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 0.45535 0.33564 0.01868
O O_11_1 0.39044 0.39044 0.00000
O O_11_2 0.57817 0.42183 0.01526
O O_11_3 0.43479 0.21740 0.00476
O O_12_1 0.42623 0.32171 0.06236
Si Si2 0.47769 0.33013 0.10236
O O_22_1 0.55170 0.44830 0.11157
O O_22_2 0.54194 0.27097 0.10072
O O_25_1 0.39682 0.28207 0.13555
Si Si3 0.18326 0.18385 0.03960
O O_33_1 0.22694 0.22694 0.00000
O O_33_2 0.06029 0.12058 0.03909
O O_33_3 0.22932 0.11466 0.04832
O O_34_1 0.22326 0.26121 0.07273
Si Si4 0.19533 0.20531 0.11314
O O_44_1 0.07399 0.14797 0.11811
O O_44_2 0.22562 0.11281 0.11865
O O_45_1 0.24685 0.30498 0.14279
Si Si5 0.33333 0.30070 0.16667

_iza_sc_Energy_eV_TO2 = 0.237096

_iza_sc_FrameworkDensity = 22.203458

_iza_sc_avgTD10 = 840.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 62 95 128 163 208 266 331 396 462 535 617 
1 4 10 20 36 58 82 110 147 194 246 299 358 429 513 604 
1 4 8 13 22 38 60 85 114 149 188 229 277 339 412 487 
1 4 10 19 31 47 67 93 127 168 211 255 305 365 437 519 
1 4 12 23 34 48 70 102 140 183 232 279 324 390 482 577

loop_
_iza_sc_VertexSymbols
4.4.4.10_{2}.6.10_{3}
4.6.4.6_{3}.6.10_{3}
4.4.4.4.6.10
4.6.4.6_{3}.6.10
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 45 15.128660858 36.809743493 0.455345729 0.335642772 0.018680201 0.477685417 0.330128607 0.102364643 0.183257754 0.183854870 0.039601564 0.195327286 0.205310986 0.113136081 0.300702221 0.390435941 0.421833905 0.015262106 0.217396095 0.004762973 0.426228178 0.321705854 0.062356692 0.448302678 0.111568576 0.270970044 0.100723945 0.396815166 0.282071838 0.135552770 0.226937784 0.120582406 0.039085339 0.114658101 0.048324130 0.223264806 0.261210883 0.072729260 0.147974162 0.118111335 0.112808991 0.118647623 0.246848280 0.304975351 0.142792518 0.237095684
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 14
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 37 1
# 1 0 4
# 2 7 2
# 2 35 2
# 2 37 2
# 2 0 3
# 3 35 3
# 3 37 3
# 3 0 4