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166_5_29142814 Dupes Run TOTOPOL

Structure Data

Name

166_5_29142814

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

21.701

UC volume (Å³)

8294.516

avg. TD₁₀

1036

Lattice Parameters

25.509

14.719

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 42 67 95 132 177 230 290 357 429 521 601 694
VS T1	4.8.5.6.6.7
CS T2	1 4 9 19 37 61 86 115 162 225 285 338 409 503 599 679
VS T2	4.4.4.5.7.8
CS T3	1 4 9 17 30 49 78 117 163 211 260 315 385 470 562 652
VS T3	4.4.4.6.6.8
CS T4	1 4 11 23 42 68 102 146 190 234 295 378 452 513 599 721
VS T4	4.7.5.6.5.8
CS T5	1 4 10 20 37 62 92 128 175 231 283 341 419 512 596 672
VS T5	4.5.4.6.10_{2}.20_{7}

Topological Spheres data

D_i	D_f	D_sf
8.58	1.03	0.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_29142814_bgbmin.cif
# energy = 0.227898
#FD = 21.70 T-atoms/1000 Angstroms^3

_cell_length_a           25.5086
_cell_length_b           25.5086
_cell_length_c           14.7193
_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 0.27316 0.29207 0.10911
O O_11_1 0.29148 0.29148 0.00000
O O_11_2 0.33333 0.31821 0.16667
O O_12_1 0.24537 0.33499 0.14658
O O_13_1 0.43385 0.32286 0.19015
Si Si2 0.41558 0.45570 0.09043
O O_22_1 0.42041 0.42041 0.00000
O O_22_2 0.47342 0.52658 0.08331
O O_24_1 0.34570 0.45144 0.08422
Si Si3 0.40301 0.25579 0.14351
O O_33_1 0.33333 0.21684 0.16667
O O_33_2 0.43718 0.21859 0.17013
O O_34_1 0.25940 0.39773 -0.03638
Si Si4 0.28159 0.44778 0.03941
O O_44_1 0.22020 0.44039 0.09536
O O_45_1 0.30599 0.50829 -0.01107
Si Si5 0.33391 0.56010 0.06289
O O_55_1 0.33333 0.53776 0.16667
O O_55_2 0.40147 0.59853 0.03054
O O_55_3 0.29881 0.59762 0.05831

_iza_sc_Energy_eV_TO2 = 0.227898

_iza_sc_FrameworkDensity = 21.701066

_iza_sc_avgTD10 = 1035.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 67 95 132 177 230 290 357 429 521 601 694 
1 4 11 23 42 68 102 146 190 234 295 378 452 513 599 721 
1 4 9 19 37 61 86 115 162 225 285 338 409 503 599 679 
1 4 10 20 37 62 92 128 175 231 283 341 419 512 596 672 
1 4 9 17 30 49 78 117 163 211 260 315 385 470 562 652

loop_
_iza_sc_VertexSymbols
4.8.5.6.6.7
4.7.5.6.5.8
4.4.4.5.7.8
4.5.4.6.10_{2}.20_{7}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 47 25.508622960 14.719287420 0.273162360 0.292071479 0.109113561 0.415580854 0.455702648 0.090425460 0.403011891 0.255790573 0.143508904 0.281586758 0.447781366 0.039406997 0.333913915 0.560104971 0.062886666 0.291478057 0.318211646 0.245373677 0.334992996 0.146584332 0.433849385 0.322855084 0.190153785 0.420408468 0.526580962 0.083306851 0.345697636 0.451436031 0.084215998 0.216835977 0.218592017 0.170133622 0.259397163 0.397727345 -0.036380810 0.440391617 0.095361920 0.305994304 0.508285808 -0.011068496 0.537760459 0.598526763 0.030539002 0.597621955 0.058309604 0.227897684
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 20 0
# 0 20 1
# 0 20 2
# 1 7 1
# 1 34 1
# 1 0 3
# 2 20 2
# 2 37 2
# 2 7 3
# 3 35 3
# 3 0 4
# 4 20 4
# 4 34 4
# 4 35 4