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194_6_105759273 Dupes Run TOTOPOL

Structure Data

Name

194_6_105759273

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

16.911

UC volume (Å³)

8515.160

avg. TD₁₀

750

Lattice Parameters

16.849

34.635

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 49 68 94 132 172 213 253 304 367 422 483
VS T1	4.6.4.8.5_{2}.12_{3}
CS T2	1 4 9 15 28 47 63 77 103 150 207 256 293 335 393 469
VS T2	4.4.4.5.5.6
CS T3	1 4 10 18 28 43 63 84 106 138 189 248 300 347 398 461
VS T3	4.4.5_{2}.6.6.6
CS T4	1 4 10 20 34 53 79 112 145 178 215 260 317 378 441 506
VS T4	4.6.4.8.6.12
CS T5	1 4 8 13 23 43 72 104 137 172 213 260 307 356 417 500
VS T5	4.4.4.4.6.12
CS T6	1 4 10 18 28 43 61 80 103 137 184 239 301 356 396 448
VS T6	4.4.5.8.5.12

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_105759273_bgbmin.cif
# energy = 0.888317
#FD = 16.91 T-atoms/1000 Angstroms^3

_cell_length_a           16.8490
_cell_length_b           16.8490
_cell_length_c           34.6349
_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 0.47343 0.37058 0.00000
O O_11_1 0.42873 0.42873 0.00000
O O_11_2 0.58091 0.41909 -0.00534
O O_12_1 0.42461 0.28667 -0.02930
O O_13_1 0.45251 0.39177 -0.04446
Si Si2 0.24383 0.34671 0.00000
O O_22_1 0.27889 0.27889 0.00000
O O_22_2 0.13976 0.27953 0.00333
O O_24_1 0.41207 0.28432 0.03817
Si Si3 0.39952 0.42604 0.08996
O O_33_1 0.46856 0.53144 0.11172
O O_34_1 0.46221 0.38268 0.09580
O O_35_1 0.29308 0.32379 0.10698
Si Si4 0.49244 0.32651 0.07168
O O_44_1 0.60194 0.39806 0.06266
O O_44_2 0.48400 0.24200 0.09703
Si Si5 0.20592 0.20610 0.12485
O O_55_1 0.09648 0.19297 0.12182
O O_55_2 0.21161 0.10581 0.11308
O O_56_1 0.23493 0.21906 0.17078
Si Si6 0.17896 0.17535 0.21014
O O_66_1 0.23928 0.21023 0.25000
O O_66_2 0.10228 0.20456 0.21159
O O_66_3 0.12995 0.06497 0.20769

_iza_sc_Energy_eV_TO2 = 0.888317

_iza_sc_FrameworkDensity = 16.911019

_iza_sc_avgTD10 = 748.500

loop_
_iza_sc_CoordinationSequence
1 4 9 15 28 47 63 77 103 150 207 256 293 335 393 469 
1 4 10 18 28 43 61 80 103 137 184 239 301 356 396 448 
1 4 10 19 31 49 68 94 132 172 213 253 304 367 422 483 
1 4 10 18 28 43 63 84 106 138 189 248 300 347 398 461 
1 4 10 20 34 53 79 112 145 178 215 260 317 378 441 506 
1 4 8 13 23 43 72 104 137 172 213 260 307 356 417 500

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.6
4.4.5.8.5.12
4.6.4.8.5_{2}.12_{3}
4.4.5_{2}.6.6.6
4.6.4.8.6.12
4.4.4.4.6.12

#MMJT_TO_anneal_parms 60 16.849004833 34.634871766 0.473428814 0.370579621 0.000002144 0.243829979 0.346706214 0.000002237 0.399522943 0.426036357 0.089955694 0.492443109 0.326507145 0.071683259 0.205915603 0.206103600 0.124845443 0.178960125 0.175351596 0.210140201 0.428728052 0.419087935 -0.005344263 0.424605555 0.286665892 -0.029304468 0.452509213 0.391766717 -0.044459880 0.278886396 0.279528124 0.003332701 0.412073004 0.284322169 0.038169892 0.531438655 0.111718377 0.462213304 0.382680651 0.095801007 0.293079465 0.323785064 0.106982747 0.398062511 0.062655815 0.242000423 0.097027526 0.192968468 0.121822775 0.105806922 0.113075845 0.234934116 0.219057676 0.170776206 0.239277558 0.210232221 0.204559542 0.211587669 0.064972932 0.207694083 0.888317026
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# 194
# 6
# 0 0 0 0 0 0 
# 18
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# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 37 3
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5