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166_5_21084796 Dupes Run TOTOPOL

Structure Data

Name

166_5_21084796

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

19.971

UC volume (Å³)

9013.146

avg. TD₁₀

806

Lattice Parameters

25.451

16.067

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 48 71 105 143 181 216 254 316 391 450 501
VS T1	4.6_{5}.4.8.6_{3}.10
CS T2	1 4 9 17 27 43 67 95 125 158 201 258 313 363 409 469
VS T2	4.4.4.6_{2}.6_{2}.6_{2}
CS T3	1 4 10 19 33 55 81 105 132 173 233 295 333 360 417 512
VS T3	4.4.6_{2}.8_{3}.6_{3}.8_{6}
CS T4	1 4 9 17 29 46 68 94 126 165 211 264 315 363 418 488
VS T4	4.4.4.8_{6}.6.8_{3}
CS T5	1 4 11 20 34 53 73 102 137 177 220 263 311 375 442 502
VS T5	4.6_{6}.6.6_{2}.6.6_{3}

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_21084796_bgbmin.cif
# energy = 0.999992
#FD = 19.97 T-atoms/1000 Angstroms^3

_cell_length_a           25.4508
_cell_length_b           25.4508
_cell_length_c           16.0673
_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 0.37921 0.34799 0.08079
O O_11_1 0.38816 0.38816 0.00000
O O_11_2 0.33333 0.34274 0.16667
O O_12_1 0.45326 0.39157 0.10402
O O_13_1 0.29100 0.35557 -0.01129
Si Si2 0.50491 0.37329 0.09927
O O_22_1 0.57247 0.42753 0.05209
O O_24_1 0.52754 0.36872 0.18838
O O_25_1 0.20971 0.17439 0.24653
Si Si3 0.25520 0.30290 0.06396
O O_33_1 0.27056 0.27056 0.00000
O O_34_1 0.18718 0.27698 0.05312
O O_35_1 0.25731 0.24158 0.10567
Si Si4 0.14861 0.20344 0.05589
O O_44_1 0.17334 0.17334 0.00000
O O_44_2 0.08738 0.17476 0.01040
Si Si5 0.25824 0.18723 0.16330
O O_55_1 0.33333 0.22036 0.16667
O O_55_2 0.23956 0.11978 0.12221

_iza_sc_Energy_eV_TO2 = 0.999992

_iza_sc_FrameworkDensity = 19.970804

_iza_sc_avgTD10 = 805.400

loop_
_iza_sc_CoordinationSequence
1 4 11 20 34 53 73 102 137 177 220 263 311 375 442 502 
1 4 10 20 33 48 71 105 143 181 216 254 316 391 450 501 
1 4 9 17 27 43 67 95 125 158 201 258 313 363 409 469 
1 4 9 17 29 46 68 94 126 165 211 264 315 363 418 488 
1 4 10 19 33 55 81 105 132 173 233 295 333 360 417 512

loop_
_iza_sc_VertexSymbols
4.6_{6}.6.6_{2}.6.6_{3}
4.6_{5}.4.8.6_{3}.10
4.4.4.6_{2}.6_{2}.6_{2}
4.4.4.8_{6}.6.8_{3}
4.4.6_{2}.8_{3}.6_{3}.8_{6}

#MMJT_TO_anneal_parms 46 25.450778720 16.067346940 0.379207255 0.347986067 0.080791387 0.504907607 0.373290114 0.099265076 0.255195682 0.302902706 0.063959887 0.148608126 0.203438361 0.055892956 0.258237800 0.187227756 0.163295231 0.388159846 0.342744616 0.453258010 0.391574551 0.104024058 0.290995191 0.355574006 -0.011287302 0.427525241 0.052090956 0.527537913 0.368718107 0.188384045 0.209714426 0.174391027 0.246529539 0.270561644 0.187176855 0.276977131 0.053118349 0.257313433 0.241577240 0.105673757 0.173342120 0.174756857 0.010400730 0.220363378 0.119782320 0.122213168 0.999991979
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 20 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 20 3
# 1 20 4
# 2 7 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 35 3
# 4 20 4
# 4 37 4