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194_5_2916871 Dupes Run TOTOPOL

Structure Data

Name

194_5_2916871

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

18.136

UC volume (Å³)

6616.587

avg. TD₁₀

756

Lattice Parameters

16.988

26.472

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 49 71 94 122 159 199 236 279 334 391 444
VS T1	4.4.6.6.6.8
CS T2	1 4 9 18 31 46 67 96 126 155 191 237 285 333 388 447
VS T2	4.4.4.6_{2}.10.10
CS T3	1 4 9 18 32 48 68 96 126 155 190 234 282 328 377 438
VS T3	4.4.4.8.6.8
CS T4	1 4 9 17 30 49 73 99 127 160 197 236 279 330 389 451
VS T4	4.4.4.6.8.8
CS T5	1 4 10 19 31 48 70 96 125 158 197 239 283 333 392 456
VS T5	4.4.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
8.66	3.17	1.77

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_2916871_bgbmin.cif
# energy = 0.054014
#FD = 18.14 T-atoms/1000 Angstroms^3

_cell_length_a           16.9885
_cell_length_b           16.9885
_cell_length_c           26.4724
_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 0.25483 0.32870 0.19443
O O_11_1 0.30381 0.35145 0.25000
O O_11_2 0.15208 0.30416 0.20146
O O_12_1 0.30220 0.41528 0.15548
O O_13_1 0.24863 0.23830 0.16978
Si Si2 0.37869 0.44433 0.11186
O O_22_1 0.47113 0.52887 0.13324
O O_24_1 0.39524 0.35824 0.10586
O O_25_1 0.47552 0.35063 -0.05906
Si Si3 0.18361 0.18011 0.12264
O O_33_1 0.09949 0.19898 0.11607
O O_33_2 0.14510 0.07255 0.13170
O O_34_1 0.24548 0.21307 0.07239
Si Si4 0.35493 0.26107 0.07807
O O_44_1 0.38134 0.19067 0.10533
O O_45_1 0.39803 0.28466 0.02443
Si Si5 0.49562 0.33612 0.00000
O O_55_1 0.56522 0.43478 0.02560
O O_55_2 0.53907 0.26954 0.00188

_iza_sc_Energy_eV_TO2 = 0.054014

_iza_sc_FrameworkDensity = 18.136329

_iza_sc_avgTD10 = 755.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 68 96 126 155 190 234 282 328 377 438 
1 4 10 19 31 49 71 94 122 159 199 236 279 334 391 444 
1 4 9 17 30 49 73 99 127 160 197 236 279 330 389 451 
1 4 9 18 31 46 67 96 126 155 191 237 285 333 388 447 
1 4 10 19 31 48 70 96 125 158 197 239 283 333 392 456

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.6.6.6.8
4.4.4.6.8.8
4.4.4.6_{2}.10.10
4.4.6.6.6.6

#MMJT_TO_anneal_parms 51 16.988472539 26.472353714 0.254834687 0.328696964 0.194427155 0.378690841 0.444334020 0.111863170 0.183610288 0.180107343 0.122635655 0.354933966 0.261072162 0.078067458 0.495615805 0.336119836 0.000000187 0.303807413 0.351449168 0.304162546 0.201464970 0.302203252 0.415275293 0.155483871 0.248632288 0.238300653 0.169784761 0.528871613 0.133239382 0.395238805 0.358237669 0.105855042 0.475516426 0.350630619 -0.059058284 0.198981670 0.116067799 0.072548104 0.131702293 0.245477156 0.213068480 0.072386477 0.190670491 0.105330062 0.398029530 0.284655545 0.024430976 0.434780061 0.025595994 0.269536106 0.001879520 0.054014042
# Graph Descriptor
# 194
# 5
# 0 0 0 0 0 
# 14
# 0 26 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 0 3
# 1 7 4
# 2 35 2
# 2 37 2
# 2 0 3
# 3 37 3
# 3 0 4
# 4 34 4
# 4 37 4