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166_5_60067696 Dupes Run TOTOPOL

Structure Data

Name

166_5_60067696

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

28.718

UC volume (Å³)

6267.793

avg. TD₁₀

1127

Lattice Parameters

19.326

19.377

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 26 47 73 106 146 194 251 310 370 443 528 613 698
VS T1	5.6.6.6.6_{2}.7_{2}
CS T2	1 4 10 24 43 67 102 142 186 235 296 369 436 505 592 690
VS T2	4.5.4.6.8.8
CS T3	1 4 11 25 45 70 102 141 185 240 306 372 439 514 600 692
VS T3	4.5.6.6.6.8
CS T4	1 4 11 23 42 70 105 144 189 241 299 361 434 516 601 690
VS T4	4.5.5.6_{2}.7.8
CS T5	1 4 10 21 39 66 100 139 183 233 293 363 440 514 592 682
VS T5	4.4.6.6_{2}.6.7

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_60067696_bgbmin.cif
# energy = 0.997084
#FD = 28.72 T-atoms/1000 Angstroms^3

_cell_length_a           19.3265
_cell_length_b           19.3265
_cell_length_c           19.3766
_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 0.30723 0.23450 0.04990
O O_11_1 0.23908 0.23908 0.00000
O O_11_2 0.32695 0.16348 0.02243
O O_12_1 0.32926 0.38740 -0.04753
O O_13_1 0.27113 0.20385 0.12993
Si Si2 0.37962 0.43670 0.02412
O O_22_1 0.46976 0.53024 0.03158
O O_24_1 0.36340 0.49817 0.03851
O O_25_1 0.29478 0.38755 0.07072
Si Si3 0.48324 0.31070 0.16665
O O_33_1 0.52674 0.26337 0.20303
O O_34_1 0.32312 0.50897 -0.08374
O O_35_1 0.48066 0.38720 0.20072
Si Si4 0.32751 0.53082 0.00001
O O_44_1 0.37658 0.62342 0.01308
O O_44_2 0.24494 0.48987 0.03600
Si Si5 0.24507 0.33985 0.13603
O O_55_1 0.33333 0.36835 0.16667
O O_55_2 0.18937 0.37874 0.16294

_iza_sc_Energy_eV_TO2 = 0.997084

_iza_sc_FrameworkDensity = 28.718199

_iza_sc_avgTD10 = 1125.600

loop_
_iza_sc_CoordinationSequence
1 4 11 23 42 70 105 144 189 241 299 361 434 516 601 690 
1 4 11 25 45 70 102 141 185 240 306 372 439 514 600 692 
1 4 10 24 43 67 102 142 186 235 296 369 436 505 592 690 
1 4 10 21 39 66 100 139 183 233 293 363 440 514 592 682 
1 4 12 26 47 73 106 146 194 251 310 370 443 528 613 698

loop_
_iza_sc_VertexSymbols
4.5.5.6_{2}.7.8
4.5.6.6.6.8
4.5.4.6.8.8
4.4.6.6_{2}.6.7
5.6.6.6.6_{2}.7_{2}

#MMJT_TO_anneal_parms 49 19.326515697 19.376598537 0.307233222 0.234497728 0.049903648 0.379616731 0.436697512 0.024123248 0.483235050 0.310697242 0.166648449 0.327514808 0.530819780 0.000011836 0.245067924 0.339847634 0.136034946 0.239082779 0.163475444 0.022426143 0.329264220 0.387404855 -0.047532664 0.271129211 0.203847518 0.129932599 0.530239167 0.031584115 0.363400278 0.498167450 0.038505246 0.294776296 0.387553211 0.070720140 0.263370405 0.203034830 0.323122024 0.508970489 -0.083741228 0.480658900 0.387198639 0.200724281 0.623415797 0.013077220 0.489871460 0.036001560 0.368352059 0.378737206 0.162941677 0.997084428
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 37 0
# 0 7 1
# 0 20 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 37 2
# 2 7 3
# 2 20 4
# 3 34 3
# 3 35 3
# 4 20 4
# 4 35 4