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194_6_100592069 Dupes Run TOTOPOL

Structure Data

Name

194_6_100592069

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.196

UC volume (Å³)

7130.179

avg. TD₁₀

822

Lattice Parameters

22.336

16.503

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 20 28 43 68 101 142 180 209 243 291 352 430 517
VS T1	4.5.5.6.5.6
CS T2	1 4 10 20 35 54 75 101 137 183 234 290 357 427 490 550
VS T2	4.5.4.8.5.12
CS T3	1 4 11 20 31 47 70 102 137 179 218 255 310 376 449 524
VS T3	4.5.5.8.5.8_{2}
CS T4	1 4 9 16 25 41 67 100 137 170 198 232 284 353 428 513
VS T4	4.5_{2}.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
8.56	7.02	1.81

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100592069_bgbmin.cif
# energy = 0.269180
#FD = 20.20 T-atoms/1000 Angstroms^3

_cell_length_a           22.3359
_cell_length_b           22.3359
_cell_length_c           16.5030
_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 0.38360 0.47217 0.00140
O O_11_1 0.41260 0.41260 0.00000
O O_11_2 0.45085 0.54915 0.01675
O O_12_1 0.32191 0.46434 0.07303
O O_13_1 0.47536 0.34530 0.08383
Si Si2 0.31697 0.44020 0.16751
O O_22_1 0.29645 0.47063 0.25000
O O_24_1 0.39666 0.47231 0.17348
O O_25_1 0.26953 0.35584 0.16514
Si Si3 0.41873 0.31112 0.15665
O O_33_1 0.44751 0.31106 0.25000
O O_34_1 0.38964 0.36049 0.14503
O O_36_1 0.35515 0.23644 0.13680
Si Si4 0.44046 0.43881 0.16450
O O_44_1 0.46248 0.42960 0.25000
O O_44_2 0.51193 0.48807 0.11386
Si Si5 0.21761 0.29343 0.10321
O O_55_1 0.13617 0.27234 0.11803
O O_56_1 0.23153 0.22926 0.11650
O O_56_2 0.31572 0.23880 -0.00977
Si Si6 0.28747 0.20802 0.07999
O O_66_1 0.24965 0.12482 0.07602

_iza_sc_Energy_eV_TO2 = 0.269180

_iza_sc_FrameworkDensity = 20.195933

_iza_sc_avgTD10 = 820.500

loop_
_iza_sc_CoordinationSequence
1 4 11 20 28 43 68 101 142 180 209 243 291 352 430 517 
1 4 11 20 31 47 70 102 137 179 218 255 310 376 449 524 
1 4 11 20 31 47 70 102 137 179 218 255 310 376 449 524 
1 4 9 16 25 41 67 100 137 170 198 232 284 353 428 513 
1 4 10 20 35 54 75 101 137 183 234 290 357 427 490 550 
1 4 10 20 35 54 75 101 137 183 234 290 357 427 490 550

loop_
_iza_sc_VertexSymbols
4.5.5.6.5.6
4.5.5.8.5.8_{2}
4.5.5.8.5.8_{2}
4.5_{2}.4.6.4.6
4.5.4.8.5.12
4.5.4.8.5.12

#MMJT_TO_anneal_parms 59 22.335867959 16.502975845 0.383597300 0.472174337 0.001396344 0.316973075 0.440200287 0.167507585 0.418727568 0.311117611 0.156653167 0.440464440 0.438813809 0.164499634 0.217607013 0.293434657 0.103209294 0.287471036 0.208015829 0.079986087 0.412598645 0.549152144 0.016754319 0.321912278 0.464336325 0.073033294 0.475363750 0.345300779 0.083828446 0.296450796 0.470633469 0.396658276 0.472306922 0.173481743 0.269526543 0.355841642 0.165138620 0.447512014 0.311062794 0.389636455 0.360494848 0.145026723 0.355150636 0.236444102 0.136796197 0.462478856 0.429601996 0.488071291 0.113857195 0.272336327 0.118028282 0.231525252 0.229259699 0.116499078 0.315721922 0.238797974 -0.009768717 0.124822802 0.076023211 0.269180466
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# 16
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# 1 26 1
# 1 0 3
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# 3 34 3
# 4 35 4
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