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194_6_146426612 Dupes Run TOTOPOL

Structure Data

Name

194_6_146426612

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.152

UC volume (Å³)

8395.643

avg. TD₁₀

766

Lattice Parameters

17.371

32.128

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 42 67 100 135 165 188 215 262 329 401 467
VS T1	4.6.4.6.4.8_{3}
CS T2	1 4 9 19 36 55 73 94 119 146 186 246 302 344 399 463
VS T2	4.4.4.8.6_{2}.8
CS T3	1 4 10 20 33 50 71 92 119 157 195 236 294 353 391 429
VS T3	4.4.8.8_{4}.8_{2}.12_{5}
CS T4	1 4 9 18 31 46 66 95 129 161 199 246 286 323 378 444
VS T4	4.4.4.8_{2}.6.6_{2}
CS T5	1 4 9 16 27 45 70 101 137 174 206 234 266 308 366 443
VS T5	4.4.4.6.6.8
CS T6	1 4 9 18 31 47 69 99 135 173 211 245 272 303 357 437
VS T6	4.4.4.8_{5}.6.8

Topological Spheres data

D_i	D_f	D_sf
8.47	5.58	3.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_146426612_bgbmin.cif
# energy = 0.005901
#FD = 17.15 T-atoms/1000 Angstroms^3

_cell_length_a           17.3708
_cell_length_b           17.3708
_cell_length_c           32.1280
_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 0.24018 0.30866 0.20215
O O_11_1 0.24065 0.27982 0.25000
O O_11_2 0.13876 0.27753 0.18824
O O_12_1 0.30032 0.41598 0.19808
O O_13_1 0.28117 0.26181 0.17286
Si Si2 0.33218 0.48733 0.16035
O O_22_1 0.42678 0.57322 0.17236
O O_22_2 0.25885 0.51770 0.15285
O O_24_1 0.34279 0.44170 0.11827
Si Si3 0.30944 0.24229 0.12766
O O_33_1 0.27329 0.13664 0.12279
O O_34_1 0.26714 0.27483 0.09163
O O_35_1 0.41651 0.29681 0.12297
Si Si4 0.27823 0.37195 0.08329
O O_44_1 0.18184 0.36368 0.08594
O O_46_1 0.32015 0.40676 0.03751
Si Si5 0.49287 0.33074 0.08736
O O_55_1 0.56683 0.43317 0.09644
O O_55_2 0.53888 0.26944 0.08836
O O_56_1 0.45012 0.32345 0.04157
Si Si6 0.33158 0.48465 0.00605
O O_66_1 0.42819 0.57181 0.01330
O O_66_2 0.25466 0.50933 0.01522

_iza_sc_Energy_eV_TO2 = 0.005901

_iza_sc_FrameworkDensity = 17.151744

_iza_sc_avgTD10 = 765.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 55 73 94 119 146 186 246 302 344 399 463 
1 4 9 16 26 42 67 100 135 165 188 215 262 329 401 467 
1 4 10 20 33 50 71 92 119 157 195 236 294 353 391 429 
1 4 9 18 31 46 66 95 129 161 199 246 286 323 378 444 
1 4 9 18 31 47 69 99 135 173 211 245 272 303 357 437 
1 4 9 16 27 45 70 101 137 174 206 234 266 308 366 443

loop_
_iza_sc_VertexSymbols
4.4.4.8.6_{2}.8
4.6.4.6.4.8_{3}
4.4.8.8_{4}.8_{2}.12_{5}
4.4.4.8_{2}.6.6_{2}
4.4.4.8_{5}.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 61 17.370807819 32.127988823 0.240181245 0.308661404 0.202151512 0.332184207 0.487330883 0.160349761 0.309435458 0.242288253 0.127664927 0.278232808 0.371950771 0.083293765 0.492869474 0.330737489 0.087355892 0.331578005 0.484653225 0.006046929 0.240650152 0.279816389 0.277528508 0.188242828 0.300324506 0.415975175 0.198079505 0.281165034 0.261811199 0.172858152 0.573215378 0.172362041 0.517703281 0.152850985 0.342787204 0.441697076 0.118269754 0.136644130 0.122785505 0.267144045 0.274825869 0.091625791 0.416511975 0.296808114 0.122967782 0.363675104 0.085944563 0.320145231 0.406757114 0.037509021 0.433168037 0.096443611 0.269439506 0.088356651 0.450120766 0.323448862 0.041573721 0.571805483 0.013303741 0.509328726 0.015216518 0.005901146
# Graph Descriptor
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# 17
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# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 35 3
# 3 0 5
# 4 34 4
# 4 37 4
# 4 7 5
# 5 34 5
# 5 35 5