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194_6_104549081 Dupes Run TOTOPOL

Structure Data

Name

194_6_104549081

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

16.779

UC volume (Å³)

8582.111

avg. TD₁₀

745

Lattice Parameters

24.032

17.159

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 43 61 87 119 156 189 215 257 327 410 491
VS T1	4.5.4.8.4.12_{3}
CS T2	1 4 10 17 27 43 61 89 124 155 189 233 280 339 406 476
VS T2	4.4.5.6.5.8
CS T3	1 4 11 20 32 50 69 92 125 166 213 264 319 382 445 498
VS T3	4.6_{3}.5.6.5.8_{2}
CS T4	1 4 11 19 31 46 66 92 123 158 196 239 296 358 429 496
VS T4	4.6_{2}.5.5.6.6_{2}
CS T5	1 4 11 22 34 49 71 98 127 163 213 273 333 389 440 490
VS T5	4.5.6.6.6.12
CS T6	1 4 9 16 25 40 63 88 115 150 193 241 289 342 406 471
VS T6	4.4.4.5_{2}.6.18_{9}

Topological Spheres data

D_i	D_f	D_sf
9.64	7.23	1.85

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_104549081_bgbmin.cif
# energy = 0.245994
#FD = 16.78 T-atoms/1000 Angstroms^3

_cell_length_a           24.0317
_cell_length_b           24.0317
_cell_length_c           17.1591
_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 0.40123 0.47718 0.00000
O O_11_1 0.43390 0.43390 0.00000
O O_11_2 0.45125 0.54875 0.03504
O O_12_1 0.32822 0.43818 0.04593
O O_13_1 0.39808 0.48079 -0.09596
Si Si2 0.29444 0.36221 0.07981
O O_23_1 0.35352 0.35529 0.11663
O O_24_1 0.24018 0.33754 0.14801
O O_25_1 0.25133 0.31253 0.01207
Si Si3 0.42175 0.37183 0.16011
O O_33_1 0.43470 0.40482 0.25000
O O_36_1 0.41416 0.30750 0.17391
Si Si4 0.19320 0.25629 0.15938
O O_44_1 0.19857 0.23919 0.25000
O O_44_2 0.11853 0.23705 0.14272
O O_45_1 0.21399 0.21147 0.10029
Si Si5 0.26845 0.19778 0.05213
O O_55_1 0.24321 0.12161 0.02738
O O_56_1 0.32194 0.21548 0.10773
Si Si6 0.36621 0.23689 0.17554
O O_66_1 0.32145 0.21782 0.25000
O O_66_2 0.40958 0.20479 0.17317

_iza_sc_Energy_eV_TO2 = 0.245994

_iza_sc_FrameworkDensity = 16.779152

_iza_sc_avgTD10 = 743.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 43 61 87 119 156 189 215 257 327 410 491 
1 4 11 19 31 46 66 92 123 158 196 239 296 358 429 496 
1 4 10 17 27 43 61 89 124 155 189 233 280 339 406 476 
1 4 11 22 34 49 71 98 127 163 213 273 333 389 440 490 
1 4 11 20 32 50 69 92 125 166 213 264 319 382 445 498 
1 4 9 16 25 40 63 88 115 150 193 241 289 342 406 471

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.12_{3}
4.6_{2}.5.5.6.6_{2}
4.4.5.6.5.8
4.5.6.6.6.12
4.6_{3}.5.6.5.8_{2}
4.4.4.5_{2}.6.18_{9}

#MMJT_TO_anneal_parms 59 24.031665903 17.159083725 0.401227272 0.477180021 0.000000052 0.294436562 0.362209079 0.079806414 0.421754687 0.371825718 0.160111367 0.193197044 0.256290534 0.159381045 0.268445450 0.197778206 0.052127753 0.366210209 0.236888388 0.175539313 0.433901473 0.548753767 0.035036426 0.328223281 0.438184472 0.045933297 0.398082659 0.480788618 -0.095960975 0.353521467 0.355294895 0.116631555 0.240182801 0.337535651 0.148013823 0.251331268 0.312526897 0.012069468 0.434698754 0.404817078 0.414164089 0.307501288 0.173907442 0.198573864 0.239185651 0.237053564 0.142719640 0.213985570 0.211465062 0.100290207 0.121607412 0.027378885 0.321935271 0.215481943 0.107729440 0.321451088 0.217819209 0.204788460 0.173173273 0.245993734
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 0 2
# 1 0 3
# 1 7 4
# 2 26 2
# 2 0 5
# 3 26 3
# 3 35 3
# 3 0 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 37 5