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194_6_100546682 Dupes Run TOTOPOL

Structure Data

Name

194_6_100546682

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.587

UC volume (Å³)

6670.703

avg. TD₁₀

860

Lattice Parameters

18.781

21.837

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 57 81 110 148 192 240 287 343 409 478 554
VS T1	4.4.5.6.6.10
CS T2	1 4 9 17 29 46 70 103 142 182 224 271 322 378 449 534
VS T2	4.6.4.6.4.8
CS T3	1 4 9 18 32 49 71 101 138 181 234 292 343 399 467 538
VS T3	4.4.4.5.8.0
CS T4	1 4 10 19 31 48 72 104 142 187 237 290 344 403 468 542
VS T4	4.6.4.8_{2}.5.6
CS T5	1 4 10 19 33 54 79 105 138 184 235 280 333 403 473 535
VS T5	4.5.4.6.8.8_{2}
CS T6	1 4 10 21 37 56 81 112 144 179 226 286 345 395 455 536
VS T6	4.5.4.6.10.12

Topological Spheres data

D_i	D_f	D_sf
8.29	2.29	1.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100546682_bgbmin.cif
# energy = 0.265062
#FD = 21.59 T-atoms/1000 Angstroms^3

_cell_length_a           18.7811
_cell_length_b           18.7811
_cell_length_c           21.8373
_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 0.46303 0.38768 0.04989
O O_11_1 0.43185 0.43185 0.00000
O O_11_2 0.56391 0.43609 0.04359
O O_12_1 0.44220 0.40104 0.12246
O O_13_1 0.28776 0.41808 -0.03320
Si Si2 0.37952 0.38080 0.18178
O O_22_1 0.42355 0.41221 0.25000
O O_24_1 0.32197 0.42031 0.16700
O O_25_1 0.32187 0.28396 0.18560
Si Si3 0.23303 0.32702 0.00000
O O_33_1 0.29882 0.29882 0.00000
O O_33_2 0.15959 0.31919 0.04821
O O_36_1 0.24883 0.19221 0.04719
Si Si4 0.33330 0.51028 0.17741
O O_44_1 0.33345 0.52523 0.25000
O O_44_2 0.41995 0.58005 0.14838
O O_44_3 0.25759 0.51518 0.14604
Si Si5 0.23792 0.19905 0.18396
O O_55_1 0.19594 0.17599 0.25000
O O_55_2 0.25759 0.12879 0.16220
O O_56_1 0.17387 0.20441 0.13914
Si Si6 0.15587 0.15555 0.07675
O O_66_1 0.08092 0.16184 0.04101
O O_66_2 0.11931 0.05966 0.09273

_iza_sc_Energy_eV_TO2 = 0.265062

_iza_sc_FrameworkDensity = 21.586927

_iza_sc_avgTD10 = 858.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 56 81 112 144 179 226 286 345 395 455 536 
1 4 10 19 33 54 79 105 138 184 235 280 333 403 473 535 
1 4 10 20 36 57 81 110 148 192 240 287 343 409 478 554 
1 4 9 17 29 46 70 103 142 182 224 271 322 378 449 534 
1 4 9 18 32 49 71 101 138 181 234 292 343 399 467 538 
1 4 10 19 31 48 72 104 142 187 237 290 344 403 468 542

loop_
_iza_sc_VertexSymbols
4.5.4.6.10.12
4.5.4.6.8.8_{2}
4.4.5.6.6.10
4.6.4.6.4.8
4.4.4.5.8.0
4.6.4.8_{2}.5.6

#MMJT_TO_anneal_parms 60 18.781091697 21.837321861 0.463027946 0.387683748 0.049888760 0.379518428 0.380800632 0.181776349 0.233031839 0.327022245 0.000000029 0.333297614 0.510280747 0.177405864 0.237922255 0.199053264 0.183957981 0.155871149 0.155552580 0.076748226 0.431851355 0.436093073 0.043590536 0.442199182 0.401040835 0.122464288 0.287760709 0.418084996 -0.033198966 0.423548354 0.412210024 0.321971941 0.420305473 0.167001041 0.321868338 0.283956240 0.185604678 0.298820047 0.319185086 0.048206306 0.248832034 0.192213926 0.047192325 0.333452815 0.525228128 0.580049845 0.148380937 0.515183055 0.146036580 0.195938325 0.175992294 0.128793144 0.162196979 0.173866065 0.204406183 0.139136719 0.161835179 0.041005896 0.059657311 0.092728444 0.265061987
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 35 2
# 2 7 5
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 35 5
# 5 37 5