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166_5_99759297 Dupes Run TOTOPOL

Structure Data

Name

166_5_99759297

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

22.686

UC volume (Å³)

6347.527

avg. TD₁₀

898

Lattice Parameters

15.173

31.837

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 28 48 72 99 132 174 218 264 322 393 468 541
VS T1	4.4.4.4.6.9
CS T2	1 4 9 18 35 61 92 124 161 209 267 329 391 457 534 622
VS T2	4.4.4.10_{2}.6.9
CS T3	1 4 12 23 34 50 76 112 148 189 238 287 342 418 506 595
VS T3	6.6.6.6.6_{2}.6_{2}
CS T4	1 4 10 20 36 57 80 109 148 196 248 301 361 434 519 608
VS T4	4.6.4.6_{3}.6.9
CS T5	1 4 10 19 33 52 76 105 142 184 228 276 333 403 481 563
VS T5	4.6.4.6_{3}.6.9

Topological Spheres data

D_i	D_f	D_sf
7.46	1.44	1.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_99759297_bgbmin.cif
# energy = 0.260310
#FD = 22.69 T-atoms/1000 Angstroms^3

_cell_length_a           15.1731
_cell_length_b           15.1731
_cell_length_c           31.8365
_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 0.45764 0.33431 0.15350
O O_11_1 0.33333 0.28056 0.16667
O O_11_2 0.55092 0.44908 0.17323
O O_11_3 0.49040 0.24520 0.15704
O O_12_1 0.45383 0.36014 0.10540
Si Si2 0.48861 0.33611 0.06300
O O_22_1 0.61011 0.38989 0.06321
O O_22_2 0.43300 0.21650 0.05758
O O_24_1 0.45808 0.37711 0.02499
Si Si3 0.32683 0.45511 0.07263
O O_33_1 0.44821 0.55179 0.06578
O O_33_2 0.25023 0.50045 0.06603
O O_34_1 0.28523 0.35116 0.03797
O O_35_1 0.30852 0.41014 0.12224
Si Si4 0.36199 0.36199 0.00000
Si Si5 0.33333 0.47188 0.16667
O O_55_1 0.24545 0.49089 0.17863

_iza_sc_Energy_eV_TO2 = 0.260310

_iza_sc_FrameworkDensity = 22.686000

_iza_sc_avgTD10 = 896.750

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 61 92 124 161 209 267 329 391 457 534 622 
1 4 10 20 36 57 80 109 148 196 248 301 361 434 519 608 
1 4 10 19 33 52 76 105 142 184 228 276 333 403 481 563 
1 4 12 23 34 50 76 112 148 189 238 287 342 418 506 595 
1 4 8 15 28 48 72 99 132 174 218 264 322 393 468 541

loop_
_iza_sc_VertexSymbols
4.4.4.10_{2}.6.9
4.6.4.6_{3}.6.9
4.6.4.6_{3}.6.9
6.6.6.6.6_{2}.6_{2}
4.4.4.4.6.9

#MMJT_TO_anneal_parms 40 15.173097283 31.836509428 0.457636341 0.334310975 0.153500193 0.488613492 0.336111276 0.062995331 0.326833434 0.455113932 0.072630808 0.361993613 0.471883383 0.280555496 0.449079995 0.173226356 0.245199641 0.157044501 0.453827955 0.360138744 0.105395654 0.389893468 0.063212884 0.216500967 0.057583615 0.458079725 0.377114605 0.024992960 0.551792324 0.065784953 0.500453543 0.066027136 0.285233954 0.351162169 0.037967266 0.308521479 0.410144471 0.122238295 0.490891511 0.178627892 0.260309559
# Graph Descriptor
# 166
# 5
# 0 0 0 4 5 
# 12
# 0 20 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 37 1
# 1 0 3
# 2 34 2
# 2 35 2
# 2 0 3
# 2 0 4
# 4 28 4