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166_5_99219636 Dupes Run TOTOPOL

Structure Data

Name

166_5_99219636

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

23.294

UC volume (Å³)

6181.720

avg. TD₁₀

898

Lattice Parameters

15.385

30.156

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 52 76 105 142 184 228 276 333 403 481 563
VS T1	4.6.4.6_{3}.6.9
CS T2	1 4 10 20 36 57 80 109 148 196 248 301 361 434 519 608
VS T2	4.6.4.6_{3}.6.9
CS T3	1 4 8 15 28 48 72 99 132 174 218 264 322 393 468 541
VS T3	4.4.4.4.6.9
CS T4	1 4 12 23 34 50 76 112 148 189 238 287 342 418 506 595
VS T4	6.6.6.6.6_{2}.6_{2}
CS T5	1 4 9 18 35 61 92 124 161 209 267 329 391 457 534 622
VS T5	4.4.4.10_{2}.6.9

Topological Spheres data

D_i	D_f	D_sf
7.50	0.96	0.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_99219636_bgbmin.cif
# energy = 0.281109
#FD = 23.29 T-atoms/1000 Angstroms^3

_cell_length_a           15.3851
_cell_length_b           15.3851
_cell_length_c           30.1563
_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 0.33711 0.46429 0.00000
O O_11_1 0.38473 0.38473 0.00000
O O_11_2 0.42441 0.57559 0.01909
O O_11_3 0.21582 0.43165 0.01588
O O_12_1 0.33275 0.47914 -0.05230
Si Si2 0.49386 0.33424 0.10491
O O_22_1 0.55267 0.44733 0.12253
O O_22_2 0.55342 0.27671 0.11684
O O_25_1 0.39292 0.27889 0.13006
Si Si3 0.20012 0.20466 0.09785
O O_33_1 0.08039 0.16077 0.09553
O O_33_2 0.21702 0.10851 0.11112
O O_34_1 0.24738 0.24687 0.04794
O O_35_1 0.24995 0.30520 0.13487
Si Si4 0.19816 0.19816 0.00000
O O_44_1 0.18096 0.09048 0.00014
Si Si5 0.33333 0.30234 0.16667

_iza_sc_Energy_eV_TO2 = 0.281109

_iza_sc_FrameworkDensity = 23.294495

_iza_sc_avgTD10 = 896.750

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 61 92 124 161 209 267 329 391 457 534 622 
1 4 10 20 36 57 80 109 148 196 248 301 361 434 519 608 
1 4 10 19 33 52 76 105 142 184 228 276 333 403 481 563 
1 4 8 15 28 48 72 99 132 174 218 264 322 393 468 541 
1 4 12 23 34 50 76 112 148 189 238 287 342 418 506 595

loop_
_iza_sc_VertexSymbols
4.4.4.10_{2}.6.9
4.6.4.6_{3}.6.9
4.6.4.6_{3}.6.9
4.4.4.4.6.9
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 40 15.385088551 30.156335310 0.337109339 0.464288948 0.000000001 0.493857297 0.334239252 0.104907130 0.200117024 0.204664301 0.097852092 0.198160629 0.302341435 0.384731262 0.575589364 0.019087946 0.431646698 0.015875960 0.332747419 0.479140932 -0.052299139 0.447332226 0.122525062 0.276707647 0.116837926 0.392922092 0.278889278 0.130060899 0.160774101 0.095530221 0.108512272 0.111122464 0.247377660 0.246874119 0.047942331 0.249945780 0.305204333 0.134867733 0.090479573 0.000138165 0.281108943
# Graph Descriptor
# 166
# 5
# 0 0 0 4 5 
# 12
# 0 7 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 34 1
# 1 37 1
# 1 0 4
# 2 35 2
# 2 37 2
# 2 0 3
# 2 0 4
# 3 25 3