Viewer

191_6_21675s Dupes Run TOTOPOL

Structure Data

Name

191_6_21675s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

6.213

UC volume (Å³)

17382.692

avg. TD₁₀

435

Lattice Parameters

58.642

5.837

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 35 47 62 73 83 98 110 120 138 162 180
VS T1	4.4.4.5.8.12
CS T2	1 4 8 17 26 34 41 52 65 78 92 110 126 140 154 168
VS T2	3.3.6.0.8.8
CS T3	1 4 9 16 25 37 49 58 69 81 90 104 121 132 147 173
VS T3	4.4.4.5.12.0
CS T4	1 4 9 16 24 33 41 54 69 81 94 107 126 142 154 171
VS T4	3.4.6.8.6.8
CS T5	1 4 9 16 24 33 46 55 68 86 96 107 122 140 158 177
VS T5	4.5.4.8.4.8
CS T6	1 4 9 16 24 34 44 52 62 78 96 111 126 140 154 169
VS T6	3.4.6.8.6.8

Topological Spheres data

D_i	D_f	D_sf
48.72	48.60	3.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_21675s_bgbmin.cif
# energy = 0.200024
#FD = 6.21 T-atoms/1000 Angstroms^3

_cell_length_a           58.6421
_cell_length_b           58.6421
_cell_length_c           5.8367
_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 0.59943 0.27522 0.24429
O O_11_1 0.61683 0.28299 0.00000
O O_11_2 0.61443 0.27979 0.50000
O O_11_3 0.58450 0.29225 0.24864
O O_12_1 0.57741 0.24413 0.21929
Si Si2 0.58348 0.22016 0.24651
O O_22_1 0.58368 0.21844 0.50000
O O_22_2 0.61342 0.22684 0.20591
O O_24_1 0.55977 0.19023 0.20545
Si Si3 0.48322 0.07170 0.24998
O O_33_1 0.46812 0.06986 0.00000
O O_33_2 0.47033 0.07417 0.50000
O O_35_1 0.51273 0.09720 0.22608
O O_36_1 0.48612 0.04554 0.27399
Si Si4 0.55853 0.17160 0.00000
O O_44_1 0.58453 0.16907 0.00000
O O_45_1 0.53217 0.14265 0.00000
Si Si5 0.52904 0.11326 0.00000
O O_55_1 0.55770 0.11540 0.00000
Si Si6 0.48750 0.03007 0.50000
O O_66_1 0.46298 0.00000 0.50000
O O_66_2 0.51490 0.02980 0.50000

_iza_sc_Energy_eV_TO2 = 0.200024

_iza_sc_FrameworkDensity = 6.213082

_iza_sc_avgTD10 = 433.778

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 49 58 69 81 90 104 121 132 147 173 
1 4 9 16 25 35 47 62 73 83 98 110 120 138 162 180 
1 4 8 17 26 34 41 52 65 78 92 110 126 140 154 168 
1 4 9 16 24 33 46 55 68 86 96 107 122 140 158 177 
1 4 9 16 24 33 41 54 69 81 94 107 126 142 154 171 
1 4 9 16 24 34 44 52 62 78 96 111 126 140 154 169

loop_
_iza_sc_VertexSymbols
4.4.4.5.12.0
4.4.4.5.8.12
3.3.6.0.8.8
4.5.4.8.4.8
3.4.6.8.6.8
3.4.6.8.6.8

#MMJT_TO_anneal_parms 49 58.642142604 5.836686375 0.599432566 0.275223713 0.244290867 0.583481492 0.220164216 0.246506599 0.483218607 0.071702410 0.249981971 0.558532371 0.171598879 0.529044924 0.113264559 0.487497826 0.030071129 0.616828594 0.282987964 0.614432419 0.279786416 0.292249264 0.248644473 0.577406702 0.244129465 0.219294921 0.583683918 0.218435915 0.226835890 0.205913012 0.559773783 0.190227678 0.205453473 0.468117079 0.069855614 0.470332253 0.074172648 0.512732727 0.097197865 0.226082944 0.486123291 0.045540044 0.273990284 0.169069017 0.532169989 0.142650381 0.115401233 0.462975990 0.029796343 0.200024285
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 34 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 3
# 2 33 2
# 2 34 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5