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194_6_100361585 Dupes Run TOTOPOL

Structure Data

Name

194_6_100361585

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

16.004

UC volume (Å³)

8997.544

avg. TD₁₀

600

Lattice Parameters

25.263

16.279

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 44 60 77 94 112 142 188 240 291 344 406
VS T1	4.4.4.8.6.6_{2}
CS T2	1 4 9 18 30 40 52 73 99 128 162 198 234 272 322 385
VS T2	4.6.4.8_{2}.4.8_{6}
CS T3	1 4 8 14 24 36 52 77 106 131 154 185 224 263 310 365
VS T3	4.4.4.4.6_{2}.0
CS T4	1 4 8 14 23 34 51 76 102 126 154 186 221 264 311 358
VS T4	4.4.4.6_{2}.4.8_{3}
CS T5	1 4 10 17 23 35 52 70 98 131 160 192 229 265 301 351
VS T5	4.6.4.8_{6}.8_{2}.8_{3}
CS T6	1 4 9 17 29 44 58 71 91 118 147 182 229 287 345 401
VS T6	4.4.4.8.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
8.70	8.24	2.16

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100361585_bgbmin.cif
# energy = 0.279197
#FD = 16.00 T-atoms/1000 Angstroms^3

_cell_length_a           25.2628
_cell_length_b           25.2628
_cell_length_c           16.2791
_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 0.40452 0.47165 0.00616
O O_11_1 0.41155 0.41155 0.00000
O O_11_2 0.47009 0.52991 0.02577
O O_12_1 0.35848 0.46510 0.08147
O O_13_1 0.47955 0.38233 0.08469
Si Si2 0.34630 0.42187 0.16288
O O_22_1 0.35160 0.45677 0.25000
O O_23_1 0.39574 0.39823 0.16398
O O_24_1 0.27815 0.36446 0.15471
Si Si3 0.46683 0.41359 0.16491
O O_33_1 0.47923 0.38788 0.25000
O O_33_2 0.51274 0.48726 0.16089
Si Si4 0.21600 0.31317 0.11103
O O_44_1 0.16939 0.33878 0.08833
O O_45_1 0.23040 0.28210 0.03370
O O_46_1 0.18258 0.25736 0.17107
Si Si5 0.16864 0.21900 0.00000
O O_55_1 0.14897 0.14897 0.00000
O O_55_2 0.11618 0.23236 0.00085
O O_56_1 0.17649 0.20520 -0.09894
Si Si6 0.15382 0.18520 0.15815
O O_66_1 0.15162 0.15755 0.25000
O O_66_2 0.08024 0.16047 0.12841

_iza_sc_Energy_eV_TO2 = 0.279197

_iza_sc_FrameworkDensity = 16.004360

_iza_sc_avgTD10 = 599.167

loop_
_iza_sc_CoordinationSequence
1 4 8 14 23 34 51 76 102 126 154 186 221 264 311 358 
1 4 10 17 23 35 52 70 98 131 160 192 229 265 301 351 
1 4 8 14 24 36 52 77 106 131 154 185 224 263 310 365 
1 4 9 18 30 40 52 73 99 128 162 198 234 272 322 385 
1 4 9 17 29 44 58 71 91 118 147 182 229 287 345 401 
1 4 9 17 29 44 60 77 94 112 142 188 240 291 344 406

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{3}
4.6.4.8_{6}.8_{2}.8_{3}
4.4.4.4.6_{2}.0
4.6.4.8_{2}.4.8_{6}
4.4.4.8.6_{2}.8_{3}
4.4.4.8.6.6_{2}

#MMJT_TO_anneal_parms 59 25.262783098 16.279129396 0.404518719 0.471645585 0.006155348 0.346304379 0.421873955 0.162875424 0.466833031 0.413593062 0.164913036 0.215995651 0.313166448 0.111032898 0.168641835 0.219000886 0.000000009 0.153818138 0.185195134 0.158149386 0.411546623 0.529911253 0.025772830 0.358477266 0.465101503 0.081470554 0.479550129 0.382325702 0.084692014 0.351602367 0.456765633 0.395741477 0.398226056 0.163977445 0.278152663 0.364458184 0.154710474 0.479234044 0.387875021 0.487261135 0.160889457 0.338784179 0.088328976 0.230403859 0.282098542 0.033698387 0.182579815 0.257355354 0.171066951 0.148966216 0.232363710 0.000849078 0.176487340 0.205198328 -0.098940905 0.151617169 0.157549600 0.160473205 0.128414869 0.279196748
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 3 35 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 4 7 5
# 5 26 5
# 5 35 5