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194_6_100389213 Dupes Run TOTOPOL

Structure Data

Name

194_6_100389213

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

16.500

UC volume (Å³)

8727.439

avg. TD₁₀

727

Lattice Parameters

25.399

15.622

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 33 50 68 92 130 169 205 252 303 349 410 478
VS T1	4.5.5.8.6.12
CS T2	1 4 10 17 25 40 63 91 119 144 181 232 288 346 400 455
VS T2	4.4.5.8_{2}.5.8_{2}
CS T3	1 4 10 19 31 48 69 97 129 160 199 240 290 354 415 478
VS T3	4.5.4.6.5.8
CS T4	1 4 8 14 23 35 52 77 109 138 170 218 272 325 376 427
VS T4	4.4.4.5.4.6_{2}
CS T5	1 4 9 18 31 48 71 97 126 160 195 235 292 362 422 474
VS T5	4.4.4.5.18.18_{2}
CS T6	1 4 10 19 30 43 61 88 119 152 194 245 295 345 394 445
VS T6	4.5.4.12_{2}.5.6_{2}

Topological Spheres data

D_i	D_f	D_sf
9.62	8.81	3.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100389213_bgbmin.cif
# energy = 0.214834
#FD = 16.50 T-atoms/1000 Angstroms^3

_cell_length_a           25.3986
_cell_length_b           25.3986
_cell_length_c           15.6220
_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 0.42751 0.45898 0.07758
O O_11_1 0.40971 0.40971 0.00000
O O_11_2 0.49800 0.50200 0.07936
O O_12_1 0.41806 0.43232 0.16896
O O_13_1 0.39446 0.49790 0.06847
Si Si2 0.42735 0.37649 0.16147
O O_22_1 0.44195 0.35630 0.25000
O O_23_1 0.48245 0.38979 0.09653
O O_24_1 0.36175 0.32960 0.13286
Si Si3 0.51216 0.37244 0.01944
O O_33_1 0.58911 0.41089 0.02873
O O_35_1 0.46784 0.29812 0.00901
Si Si4 0.29315 0.31382 0.14808
O O_44_1 0.28443 0.32681 0.25000
O O_45_1 0.27954 0.35773 0.07674
O O_46_1 0.25626 0.23869 0.12929
Si Si5 0.25303 0.39255 0.00876
O O_55_1 0.19264 0.38527 0.05408
O O_56_1 0.35524 0.23056 0.08203
Si Si6 0.29822 0.20473 0.15004
O O_66_1 0.32231 0.22003 0.25000
O O_66_2 0.26031 0.13015 0.13974

_iza_sc_Energy_eV_TO2 = 0.214834

_iza_sc_FrameworkDensity = 16.499604

_iza_sc_avgTD10 = 726.333

loop_
_iza_sc_CoordinationSequence
1 4 8 14 23 35 52 77 109 138 170 218 272 325 376 427 
1 4 10 17 25 40 63 91 119 144 181 232 288 346 400 455 
1 4 10 19 30 43 61 88 119 152 194 245 295 345 394 445 
1 4 10 19 31 48 69 97 129 160 199 240 290 354 415 478 
1 4 11 21 33 50 68 92 130 169 205 252 303 349 410 478 
1 4 9 18 31 48 71 97 126 160 195 235 292 362 422 474

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.6_{2}
4.4.5.8_{2}.5.8_{2}
4.5.4.12_{2}.5.6_{2}
4.5.4.6.5.8
4.5.5.8.6.12
4.4.4.5.18.18_{2}

#MMJT_TO_anneal_parms 59 25.398630103 15.622040121 0.427514504 0.458980161 0.077580232 0.427354994 0.376487613 0.161471253 0.512162938 0.372439905 0.019440017 0.293146467 0.313815984 0.148084868 0.253034276 0.392550136 0.008761988 0.298220419 0.204727669 0.150043012 0.409706294 0.501996021 0.079355852 0.418060740 0.432324286 0.168963653 0.394458722 0.497898031 0.068466448 0.441953368 0.356301254 0.482448955 0.389791464 0.096526979 0.361746389 0.329598581 0.132856512 0.410885772 0.028731936 0.467840102 0.298115406 0.009006424 0.284433017 0.326805169 0.279537747 0.357726412 0.076738140 0.256262413 0.238686974 0.129288051 0.385274643 0.054082857 0.355243006 0.230557986 0.082026853 0.322310410 0.220026458 0.130154657 0.139740218 0.214834110
# 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 2
# 1 0 3
# 2 34 2
# 2 7 4
# 3 26 3
# 3 0 4
# 3 0 5
# 4 35 4
# 4 7 5
# 5 26 5
# 5 37 5