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166_5_31117537 Dupes Run TOTOPOL

Structure Data

Name

166_5_31117537

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

24.751

UC volume (Å³)

7272.443

avg. TD₁₀

886

Lattice Parameters

14.168

41.835

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 82 117 154 190 233 290 353 414 476 546
VS T1	4.6.4.6.6.8
CS T2	1 4 9 18 32 51 75 103 140 188 243 300 353 406 468 544
VS T2	4.4.4.8.6.8_{2}
CS T3	1 4 9 16 26 43 70 105 145 187 229 274 330 399 469 532
VS T3	4.4.4.6_{2}.6.8
CS T4	1 4 10 20 35 55 79 109 146 190 240 293 348 408 479 557
VS T4	4.6_{2}.4.8.6.8_{2}
CS T5	1 4 10 21 38 61 89 121 156 194 239 294 354 414 478 552
VS T5	4.4.6.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
5.83	0.95	0.79

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_31117537_bgbmin.cif
# energy = 0.059807
#FD = 24.75 T-atoms/1000 Angstroms^3

_cell_length_a           14.1679
_cell_length_b           14.1679
_cell_length_c           41.8349
_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 0.33251 0.45464 0.01266
O O_11_1 0.36571 0.36571 0.00000
O O_11_2 0.42421 0.57579 0.00118
O O_11_3 0.21342 0.42684 -0.00114
O O_12_1 0.32589 0.45242 0.05182
Si Si2 0.26631 0.33887 0.07178
O O_22_1 0.13630 0.27261 0.06217
O O_23_1 0.27599 0.35936 0.11016
O O_24_1 0.33509 0.27845 0.06335
Si Si3 0.33339 0.47452 0.12819
O O_33_1 0.33333 0.46324 0.16667
O O_33_2 0.45662 0.54338 0.11555
O O_33_3 0.26845 0.53691 0.11886
Si Si4 0.46175 0.33164 0.07712
O O_44_1 0.54296 0.45704 0.06501
O O_44_2 0.51082 0.25541 0.06583
O O_45_1 0.45807 0.33136 0.11556
Si Si5 0.45887 0.33153 0.15402
O O_55_1 0.33333 0.28118 0.16667
O O_55_2 0.54327 0.45673 0.16626
O O_55_3 0.50332 0.25166 0.16589

_iza_sc_Energy_eV_TO2 = 0.059807

_iza_sc_FrameworkDensity = 24.750923

_iza_sc_avgTD10 = 885.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 89 121 156 194 239 294 354 414 478 552 
1 4 10 21 36 55 82 117 154 190 233 290 353 414 476 546 
1 4 9 16 26 43 70 105 145 187 229 274 330 399 469 532 
1 4 10 20 35 55 79 109 146 190 240 293 348 408 479 557 
1 4 9 18 32 51 75 103 140 188 243 300 353 406 468 544

loop_
_iza_sc_VertexSymbols
4.4.6.8.6_{2}.8
4.6.4.6.6.8
4.4.4.6_{2}.6.8
4.6_{2}.4.8.6.8_{2}
4.4.4.8.6.8_{2}

#MMJT_TO_anneal_parms 50 14.167910641 41.834910957 0.332512151 0.454642233 0.012661746 0.266312854 0.338874540 0.071781560 0.333391421 0.474522839 0.128185067 0.461750771 0.331643646 0.077115433 0.458874460 0.331530791 0.154016122 0.365714662 0.575790377 0.001178004 0.426836950 -0.001143653 0.325887514 0.452419702 0.051823297 0.272608930 0.062165956 0.275994668 0.359355686 0.110159940 0.335086348 0.278452720 0.063351508 0.463236459 0.543379212 0.115551840 0.536907368 0.118863195 0.457044107 0.065013411 0.255410157 0.065832769 0.458066518 0.331359064 0.115564576 0.281181376 0.456732100 0.166257109 0.251658663 0.165892738 0.059807318
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 35 1
# 1 0 2
# 1 0 3
# 2 20 2
# 2 34 2
# 2 35 2
# 3 34 3
# 3 37 3
# 3 0 4
# 4 20 4
# 4 34 4
# 4 37 4