Viewer

194_6_100886950 Dupes Run TOTOPOL

Structure Data

Name

194_6_100886950

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

15.576

UC volume (Å³)

9244.956

avg. TD₁₀

588

Lattice Parameters

30.883

11.193

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 20 28 38 54 78 109 141 164 179 200 236 290 361
VS T1	4.5_{2}.5.8.5.8
CS T2	1 4 9 15 23 36 50 66 90 119 146 171 197 227 265 319
VS T2	4.4.4.6.5.0
CS T3	1 4 10 16 25 37 49 68 95 126 154 176 198 225 270 332
VS T3	4.5.4.5_{2}.6.8
CS T4	1 4 9 17 29 45 60 71 87 113 144 179 218 251 274 303
VS T4	4.4.4.8.0.0
CS T5	1 4 10 19 30 42 56 76 98 121 153 186 210 238 281 331
VS T5	4.5.4.8.5_{2}.8
CS T6	1 4 9 15 23 37 51 67 86 108 139 171 201 233 269 309
VS T6	4.4.4.5.5.0

Topological Spheres data

D_i	D_f	D_sf
16.64	16.19	3.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100886950_bgbmin.cif
# energy = 0.238889
#FD = 15.58 T-atoms/1000 Angstroms^3

_cell_length_a           30.8826
_cell_length_b           30.8826
_cell_length_c           11.1930
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48672 0.42729 0.00000
O O_11_1 0.45975 0.45975 0.00000
O O_11_2 0.54090 0.45910 -0.06510
O O_12_1 0.49176 0.40168 0.12144
O O_13_1 0.44645 0.38379 -0.08043
Si Si2 0.49058 0.34701 0.12297
O O_22_1 0.51598 0.34348 0.25000
O O_24_1 0.43293 0.30361 0.12672
O O_25_1 0.33706 0.51410 0.00173
Si Si3 0.36698 0.39048 0.13042
O O_33_1 0.39605 0.40452 0.25000
O O_34_1 0.37877 0.34652 0.08237
O O_36_1 0.31021 0.36539 0.14025
Si Si4 0.37621 0.29221 0.11670
O O_44_1 0.35067 0.27308 0.25000
O O_46_1 0.24858 0.34953 -0.00936
Si Si5 0.29702 0.48953 0.11593
O O_55_1 0.31989 0.51339 0.25000
O O_55_2 0.24719 0.49438 0.09086
O O_56_1 0.28045 0.43095 0.12340
Si Si6 0.26441 0.37221 0.12739
O O_66_1 0.23008 0.34575 0.25000

_iza_sc_Energy_eV_TO2 = 0.238889

_iza_sc_FrameworkDensity = 15.576041

_iza_sc_avgTD10 = 587.000

loop_
_iza_sc_CoordinationSequence
1 4 11 20 28 38 54 78 109 141 164 179 200 236 290 361 
1 4 10 19 30 42 56 76 98 121 153 186 210 238 281 331 
1 4 10 16 25 37 49 68 95 126 154 176 198 225 270 332 
1 4 9 15 23 36 50 66 90 119 146 171 197 227 265 319 
1 4 9 17 29 45 60 71 87 113 144 179 218 251 274 303 
1 4 9 15 23 37 51 67 86 108 139 171 201 233 269 309

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8
4.5.4.8.5_{2}.8
4.5.4.5_{2}.6.8
4.4.4.6.5.0
4.4.4.8.0.0
4.4.4.5.5.0

#MMJT_TO_anneal_parms 59 30.882636122 11.192988356 0.486723281 0.427292124 0.000000133 0.490575005 0.347007634 0.122965090 0.366978507 0.390475610 0.130418474 0.376205520 0.292206167 0.116704271 0.297023521 0.489534674 0.115925215 0.264408450 0.372207051 0.127386700 0.459752639 0.459100903 -0.065104902 0.491760045 0.401679400 0.121442037 0.446446468 0.383786708 -0.080431158 0.515981033 0.343475770 0.432930267 0.303610843 0.126724417 0.337064285 0.514101927 0.001726449 0.396053610 0.404523547 0.378770294 0.346515122 0.082369634 0.310214735 0.365392983 0.140245063 0.350665560 0.273082524 0.248575007 0.349525567 -0.009358320 0.319890921 0.513386252 0.494381854 0.090860450 0.280452065 0.430948337 0.123398113 0.230080998 0.345754070 0.238888541
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 7 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5