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194_6_100403549 Dupes Run TOTOPOL

Structure Data

Name

194_6_100403549

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

17.621

UC volume (Å³)

8171.945

avg. TD₁₀

737

Lattice Parameters

24.664

15.512

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 50 74 103 132 165 208 258 310 361 419 492
VS T1	4.4.4.8.6_{3}.8
CS T2	1 4 8 15 30 51 74 102 137 179 225 265 301 354 437 533
VS T2	4.4.4.8.4.12
CS T3	1 4 10 19 31 50 75 104 138 170 205 255 310 366 422 478
VS T3	4.6.4.8.6_{3}.12
CS T4	1 4 8 13 21 34 51 68 87 117 163 219 274 325 379 442
VS T4	4.4.4.6.4.6_{2}
CS T5	1 4 10 20 33 47 64 89 123 165 207 244 289 351 424 497
VS T5	4.6_{2}.4.8_{2}.6.8_{2}
CS T6	1 4 10 18 27 41 58 77 104 138 181 235 290 347 408 464
VS T6	4.6.4.6_{2}.6_{2}.10

Topological Spheres data

D_i	D_f	D_sf
9.41	6.80	2.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100403549_bgbmin.cif
# energy = 0.215505
#FD = 17.62 T-atoms/1000 Angstroms^3

_cell_length_a           24.6640
_cell_length_b           24.6640
_cell_length_c           15.5120
_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 0.46825 0.41306 0.06973
O O_11_1 0.44750 0.44750 0.00000
O O_11_2 0.53309 0.46691 0.11408
O O_12_1 0.40917 0.39201 0.13497
O O_13_1 0.47952 0.35512 0.03104
Si Si2 0.33538 0.37313 0.15414
O O_22_1 0.33149 0.39656 0.25000
O O_23_1 0.29759 0.39679 0.08621
O O_24_1 0.30046 0.29927 0.15320
Si Si3 0.28318 0.42800 0.00000
O O_33_1 0.22280 0.44559 0.00856
O O_34_1 0.26930 0.38284 -0.08082
Si Si4 0.33195 0.25526 0.15392
O O_44_1 0.35593 0.25051 0.25000
O O_45_1 0.28137 0.19291 0.12256
Si Si5 0.22403 0.16832 0.06182
O O_55_1 0.22131 0.22131 0.00000
O O_55_2 0.21940 0.10970 0.00749
O O_56_1 0.17263 0.14470 0.13309
Si Si6 0.10503 0.10663 0.10370
O O_66_1 0.10469 0.10469 0.00000
O O_66_2 0.07115 0.14230 0.14019
O O_66_3 0.07435 0.03718 0.14321

_iza_sc_Energy_eV_TO2 = 0.215505

_iza_sc_FrameworkDensity = 17.621380

_iza_sc_avgTD10 = 736.333

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 51 74 102 137 179 225 265 301 354 437 533 
1 4 9 18 32 50 74 103 132 165 208 258 310 361 419 492 
1 4 10 19 31 50 75 104 138 170 205 255 310 366 422 478 
1 4 10 20 33 47 64 89 123 165 207 244 289 351 424 497 
1 4 10 18 27 41 58 77 104 138 181 235 290 347 408 464 
1 4 8 13 21 34 51 68 87 117 163 219 274 325 379 442

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12
4.4.4.8.6_{3}.8
4.6.4.8.6_{3}.12
4.6_{2}.4.8_{2}.6.8_{2}
4.6.4.6_{2}.6_{2}.10
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 58 24.663952925 15.511956351 0.468254223 0.413058990 0.069730525 0.335377032 0.373132731 0.154139124 0.283184144 0.428004526 0.000000414 0.331945216 0.255259473 0.153915350 0.224034592 0.168324846 0.061822934 0.105034877 0.106632856 0.103703891 0.447503115 0.466909187 0.114076907 0.409174201 0.392013396 0.134966418 0.479520534 0.355115594 0.031044811 0.331487689 0.396558941 0.297593087 0.396789750 0.086212469 0.300462868 0.299270565 0.153204457 0.445590096 0.008555492 0.269303650 0.382836209 -0.080820079 0.355928451 0.250513138 0.281371933 0.192909877 0.122555705 0.221307032 0.109699029 0.007486409 0.172633899 0.144703593 0.133092275 0.104694910 0.142296269 0.140193808 0.037177349 0.143210845 0.215505091
# 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 35 2
# 2 7 3
# 3 26 3
# 3 0 4
# 4 7 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5