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194_6_100399002 Dupes Run TOTOPOL

Structure Data

Name

194_6_100399002

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

17.525

UC volume (Å³)

8216.754

avg. TD₁₀

780

Lattice Parameters

23.143

17.714

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 53 79 103 126 166 216 268 323 375 437 514
VS T1	4.4.6.8.8.18
CS T2	1 4 9 17 28 43 66 95 125 158 198 248 309 375 440 501
VS T2	4.4.4.6_{2}.8_{2}.8_{2}
CS T3	1 4 9 17 29 45 66 94 125 153 186 235 294 352 411 479
VS T3	4.6.4.6.4.8_{2}
CS T4	1 4 9 18 33 51 72 101 134 171 220 276 333 390 443 498
VS T4	4.6.4.6.4.8_{4}
CS T5	1 4 10 19 30 44 62 87 122 164 208 255 308 363 416 472
VS T5	4.4.6.6.6.6
CS T6	1 4 10 21 36 53 72 99 138 176 212 261 320 383 447 505
VS T6	4.4.6_{2}.8.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
12.21	11.24	4.30

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100399002_bgbmin.cif
# energy = 0.225143
#FD = 17.53 T-atoms/1000 Angstroms^3

_cell_length_a           23.1433
_cell_length_b           23.1433
_cell_length_c           17.7141
_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 0.45783 0.40331 0.06084
O O_11_1 0.42521 0.42521 0.00000
O O_11_2 0.53859 0.46141 0.05318
O O_12_1 0.42067 0.40757 0.13890
O O_13_1 0.32506 0.42982 -0.03383
Si Si2 0.34040 0.35511 0.15792
O O_22_1 0.32776 0.35540 0.25000
O O_23_1 0.29144 0.37650 0.10802
O O_24_1 0.32507 0.27920 0.13079
Si Si3 0.27482 0.41549 0.03777
O O_33_1 0.19309 0.38618 0.02119
O O_35_1 0.30133 0.48863 0.05850
Si Si4 0.37134 0.25035 0.16814
O O_44_1 0.33998 0.22683 0.25000
O O_44_2 0.36854 0.18427 0.12790
O O_46_1 0.44765 0.31325 0.17765
Si Si5 0.33293 0.55200 0.00252
O O_55_1 0.40763 0.59237 0.02999
O O_55_2 0.29608 0.59217 0.02404
O O_56_1 0.54311 0.32959 0.09022
Si Si6 0.52788 0.35135 0.17247
O O_66_1 0.55198 0.33024 0.25000
O O_66_2 0.56702 0.43298 0.17711

_iza_sc_Energy_eV_TO2 = 0.225143

_iza_sc_FrameworkDensity = 17.525174

_iza_sc_avgTD10 = 779.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 51 72 101 134 171 220 276 333 390 443 498 
1 4 10 21 35 53 79 103 126 166 216 268 323 375 437 514 
1 4 10 21 36 53 72 99 138 176 212 261 320 383 447 505 
1 4 9 17 29 45 66 94 125 153 186 235 294 352 411 479 
1 4 10 19 30 44 62 87 122 164 208 255 308 363 416 472 
1 4 9 17 28 43 66 95 125 158 198 248 309 375 440 501

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8_{4}
4.4.6.8.8.18
4.4.6_{2}.8.8.8_{2}
4.6.4.6.4.8_{2}
4.4.6.6.6.6
4.4.4.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 60 23.143284746 17.714117312 0.457834401 0.403307500 0.060842228 0.340396219 0.355105121 0.157918079 0.274821907 0.415486495 0.037768403 0.371339887 0.250345816 0.168143815 0.332931971 0.551999035 0.002516712 0.527877634 0.351346675 0.172467532 0.425214826 0.461413263 0.053179691 0.420665221 0.407571297 0.138901329 0.325055409 0.429816219 -0.033834509 0.327758860 0.355399319 0.291443792 0.376496278 0.108016276 0.325072073 0.279204582 0.130790338 0.386182298 0.021190016 0.301328457 0.488632476 0.058496855 0.339975367 0.226825542 0.184267817 0.127896034 0.447647593 0.313245710 0.177651839 0.592374043 0.029994864 0.592167178 0.024042365 0.543111092 0.329592945 0.090220078 0.551977906 0.330235654 0.432980236 0.177106339 0.225143228
# 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 0 4
# 3 26 3
# 3 37 3
# 3 0 5
# 4 34 4
# 4 35 4
# 4 7 5
# 5 26 5
# 5 34 5