Viewer

194_6_101386896 Dupes Run TOTOPOL

Structure Data

Name

194_6_101386896

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

22.657

UC volume (Å³)

6355.553

avg. TD₁₀

746

Lattice Parameters

16.179

28.038

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 28 44 61 84 118 158 200 252 307 343 374 437
VS T1	4.4.4.4.8.8_{2}
CS T2	1 4 10 18 31 48 66 94 132 166 199 248 307 350 396 476
VS T2	4.4.6.6.6.8
CS T3	1 4 10 19 29 42 60 84 118 163 213 258 298 343 396 452
VS T3	4.6.4.8.6_{2}.8
CS T4	1 4 10 19 31 49 73 99 128 165 209 255 304 360 419 476
VS T4	4.6.4.6.6_{3}.8
CS T5	1 4 9 17 29 46 68 92 122 165 208 236 268 327 399 466
VS T5	4.4.4.6.12.0
CS T6	1 4 8 15 28 44 59 78 109 149 192 239 291 339 378 425
VS T6	4.4.4.6_{3}.4.8

Topological Spheres data

D_i	D_f	D_sf
9.14	3.69	1.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101386896_bgbmin.cif
# energy = 0.284775
#FD = 22.66 T-atoms/1000 Angstroms^3

_cell_length_a           16.1786
_cell_length_b           16.1786
_cell_length_c           28.0376
_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 0.35352 0.46208 0.00000
O O_11_1 0.42309 0.42309 0.00000
O O_11_2 0.42111 0.57889 -0.00922
O O_12_1 0.29538 0.43680 0.04397
O O_13_1 0.29010 0.39697 -0.04816
Si Si2 0.32948 0.47916 0.09281
O O_22_1 0.40806 0.59194 0.08829
O O_22_2 0.23236 0.46472 0.11970
O O_23_1 0.37911 0.41589 0.10739
Si Si3 0.38130 0.31638 0.10490
O O_34_1 0.28569 0.23819 0.14406
O O_35_1 0.47998 0.33497 0.12773
Si Si4 0.22867 0.26698 0.19163
O O_44_1 0.24607 0.24732 0.25000
O O_44_2 0.11288 0.22576 0.18223
O O_46_1 0.27734 0.37987 0.18419
Si Si5 0.49203 0.33376 0.18333
O O_55_1 0.60342 0.39658 0.19726
O O_55_2 0.44884 0.22442 0.20103
O O_56_1 0.43501 0.38123 0.20435
Si Si6 0.38548 0.44552 0.19974
O O_66_1 0.36825 0.47586 0.25000
O O_66_2 0.45342 0.54658 0.17247

_iza_sc_Energy_eV_TO2 = 0.284775

_iza_sc_FrameworkDensity = 22.657228

_iza_sc_avgTD10 = 744.833

loop_
_iza_sc_CoordinationSequence
1 4 8 15 28 44 59 78 109 149 192 239 291 339 378 425 
1 4 10 19 31 49 73 99 128 165 209 255 304 360 419 476 
1 4 10 18 31 48 66 94 132 166 199 248 307 350 396 476 
1 4 9 17 29 46 68 92 122 165 208 236 268 327 399 466 
1 4 10 19 29 42 60 84 118 163 213 258 298 343 396 452 
1 4 8 15 28 44 61 84 118 158 200 252 307 343 374 437

loop_
_iza_sc_VertexSymbols
4.4.4.6_{3}.4.8
4.6.4.6.6_{3}.8
4.4.6.6.6.8
4.4.4.6.12.0
4.6.4.8.6_{2}.8
4.4.4.4.8.8_{2}

#MMJT_TO_anneal_parms 60 16.178631589 28.037643912 0.353522336 0.462084162 0.000000737 0.329478364 0.479161853 0.092813165 0.381298490 0.316377251 0.104898298 0.228667990 0.266976654 0.191627587 0.492027430 0.333762989 0.183329686 0.385476217 0.445518083 0.199741846 0.423090578 0.578886189 -0.009219831 0.295376904 0.436796473 0.043973053 0.290095321 0.396970762 -0.048155914 0.591939989 0.088294053 0.464720299 0.119698837 0.379107321 0.415894922 0.107389513 0.285691439 0.238190130 0.144059604 0.479983133 0.334971208 0.127734334 0.246071444 0.247316677 0.225762534 0.182232323 0.277335456 0.379874843 0.184191164 0.396579975 0.197264705 0.224418029 0.201033296 0.435008902 0.381232570 0.204349559 0.368248163 0.475860648 0.546579823 0.172467046 0.284775192
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5