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166_5_37646709 Dupes Run TOTOPOL

Structure Data

Name

166_5_37646709

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

22.721

UC volume (Å³)

7922.313

avg. TD₁₀

886

Lattice Parameters

20.696

21.357

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 57 79 107 147 197 251 305 359 420 495 578
VS T1	4.6.4.6.6.6
CS T2	1 4 10 20 32 46 68 102 140 176 218 271 333 400 471 546
VS T2	4.6.4.6_{2}.8.10
CS T3	1 4 10 21 36 57 88 126 166 207 253 305 368 444 519 589
VS T3	4.4.6_{2}.8.8_{2}.10_{3}
CS T4	1 4 9 18 35 60 86 112 147 196 256 315 367 421 487 571
VS T4	4.4.4.6_{2}.10_{4}.12
CS T5	1 4 9 17 30 49 72 98 132 175 219 262 313 381 462 545
VS T5	4.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
7.03	1.04	0.83

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_37646709_bgbmin.cif
# energy = 0.115402
#FD = 22.72 T-atoms/1000 Angstroms^3

_cell_length_a           20.6961
_cell_length_b           20.6961
_cell_length_c           21.3572
_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 0.39280 0.46936 0.03854
O O_11_1 0.43520 0.43520 0.00000
O O_11_2 0.43906 0.56094 0.02615
O O_12_1 0.30356 0.42043 0.01542
O O_13_1 0.39671 0.45375 0.11283
Si Si2 0.24427 0.32953 0.03317
O O_22_1 0.27416 0.27416 0.00000
O O_22_2 0.15461 0.30922 0.01931
O O_23_1 0.41135 0.40292 0.22518
Si Si3 0.43831 0.41831 0.15271
O O_33_1 0.52452 0.47548 0.15295
O O_34_1 0.43255 0.34635 0.11813
Si Si4 0.41995 0.27474 0.15614
O O_44_1 0.33333 0.22808 0.16667
O O_44_2 0.44811 0.22406 0.11982
O O_45_1 0.45507 0.29587 0.22504
Si Si5 0.13238 0.13269 0.07444
O O_55_1 0.14297 0.14297 0.00000
O O_55_2 0.08432 0.16865 0.09892
O O_55_3 0.09066 0.04533 0.09190

_iza_sc_Energy_eV_TO2 = 0.115402

_iza_sc_FrameworkDensity = 22.720578

_iza_sc_avgTD10 = 885.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 60 86 112 147 196 256 315 367 421 487 571 
1 4 10 21 36 57 88 126 166 207 253 305 368 444 519 589 
1 4 10 20 36 57 79 107 147 197 251 305 359 420 495 578 
1 4 10 20 32 46 68 102 140 176 218 271 333 400 471 546 
1 4 9 17 30 49 72 98 132 175 219 262 313 381 462 545

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.10_{4}.12
4.4.6_{2}.8.8_{2}.10_{3}
4.6.4.6.6.6
4.6.4.6_{2}.8.10
4.4.4.6.6.8

#MMJT_TO_anneal_parms 48 20.696149024 21.357155206 0.392798779 0.469355590 0.038541325 0.244270215 0.329528412 0.033170729 0.438314421 0.418308674 0.152712496 0.419948365 0.274741335 0.156140931 0.132375760 0.132689328 0.074438225 0.435199108 0.560943672 0.026154954 0.303557926 0.420428566 0.015423942 0.396707698 0.453751523 0.112834673 0.274155593 0.309215972 0.019306558 0.411353158 0.402921127 0.225179448 0.475484960 0.152954965 0.432545858 0.346349749 0.118125318 0.228079066 0.224055723 0.119815316 0.455070555 0.295868978 0.225042071 0.142966944 0.168646956 0.098920690 0.045330670 0.091897594 0.115401799
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 35 1
# 1 20 2
# 2 34 2
# 2 0 3
# 3 20 3
# 3 37 3
# 3 20 4
# 4 7 4
# 4 35 4
# 4 37 4