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191_6_90413s Dupes Run TOTOPOL

Structure Data

Name

191_6_90413s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

6.376

UC volume (Å³)

16938.817

avg. TD₁₀

383

Lattice Parameters

55.115

6.439

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 12 21 30 41 53 63 73 89 107 116 126 148 169
VS T1	3.4.4.9.4.9
CS T2	1 4 9 16 24 34 44 56 74 90 100 109 120 132 144 159
VS T2	4.6.4.6.4.9
CS T3	1 4 9 15 21 28 38 47 55 64 74 90 115 140 158 178
VS T3	4.6.4.8.4.9
CS T4	1 4 9 15 24 33 44 58 69 85 103 114 122 132 146 164
VS T4	4.6.4.9.4.9
CS T5	1 4 9 16 24 32 37 41 49 63 79 95 113 138 170 201
VS T5	4.4.4.8.6.6
CS T6	1 4 7 11 20 30 37 47 58 69 79 92 111 130 148 164
VS T6	3.4.4.6.4.9

Topological Spheres data

D_i	D_f	D_sf
48.50	48.40	2.60

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_90413s_bgbmin.cif
# energy = 0.399948
#FD = 6.38 T-atoms/1000 Angstroms^3

_cell_length_a           55.1155
_cell_length_b           55.1155
_cell_length_c           6.4388
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.61097 0.27783 0.22416
O O_11_1 0.62044 0.28733 0.00000
O O_11_2 0.63810 0.27619 0.30943
O O_11_3 0.60666 0.30333 0.30897
O O_12_1 0.58166 0.24717 0.20149
Si Si2 0.58232 0.21984 0.27854
O O_22_1 0.59185 0.23029 0.50000
O O_22_2 0.60836 0.21672 0.19285
O O_23_1 0.55175 0.18998 0.29919
Si Si3 0.55452 0.16351 0.22478
O O_33_1 0.56333 0.17345 0.00000
O O_33_2 0.58096 0.16193 0.31122
O O_34_1 0.52677 0.13230 0.20412
Si Si4 0.52786 0.11513 0.00000
O O_44_1 0.55739 0.11477 0.00000
O O_45_1 0.50229 0.08347 0.00000
Si Si5 0.49612 0.05148 0.00000
O O_55_1 0.52635 0.05269 0.00000
O O_56_1 0.48251 0.04048 0.24949
Si Si6 0.48971 0.03363 0.50000
O O_66_1 0.47516 0.00000 0.50000
O O_66_2 0.52308 0.04615 0.50000

_iza_sc_Energy_eV_TO2 = 0.399948

_iza_sc_FrameworkDensity = 6.375854

_iza_sc_avgTD10 = 382.111

loop_
_iza_sc_CoordinationSequence
1 4 9 16 24 32 37 41 49 63 79 95 113 138 170 201 
1 4 9 15 21 28 38 47 55 64 74 90 115 140 158 178 
1 4 7 11 20 30 37 47 58 69 79 92 111 130 148 164 
1 4 7 12 21 30 41 53 63 73 89 107 116 126 148 169 
1 4 9 15 24 33 44 58 69 85 103 114 122 132 146 164 
1 4 9 16 24 34 44 56 74 90 100 109 120 132 144 159

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.6
4.6.4.8.4.9
3.4.4.6.4.9
3.4.4.9.4.9
4.6.4.9.4.9
4.6.4.6.4.9

#MMJT_TO_anneal_parms 49 55.115511744 6.438831809 0.610974694 0.277828478 0.224155886 0.582322194 0.219841819 0.278537487 0.554523498 0.163508409 0.224779075 0.527859034 0.115134678 0.496117974 0.051484623 0.489707246 0.033628517 0.620444402 0.287332639 0.276191826 0.309427084 0.303331233 0.308966660 0.581657305 0.247171089 0.201493029 0.591853309 0.230288540 0.216722752 0.192847477 0.551753764 0.189977392 0.299185809 0.563330202 0.173446504 0.161927514 0.311217103 0.526768032 0.132300475 0.204122721 0.114770126 0.502289681 0.083472480 0.052694398 0.482509371 0.040482076 0.249488880 0.475160094 0.046154911 0.399947955
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 2
# 2 33 2
# 2 46 2
# 2 0 3
# 3 21 3
# 3 0 4
# 4 21 4
# 4 0 5
# 5 12 5
# 5 22 5