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194_6_98008775 Dupes Run TOTOPOL

Structure Data

Name

194_6_98008775

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

9.698

UC volume (Å³)

14848.115

avg. TD₁₀

360

Lattice Parameters

25.468

26.434

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 22 27 36 48 60 76 101 130 153 174 208 248
VS T1	4.4.4.8_{2}.6.20
CS T2	1 4 9 16 24 31 36 43 59 85 115 143 167 186 202 226
VS T2	4.4.4.6.6.20
CS T3	1 4 9 14 17 20 26 37 52 69 90 117 147 172 191 215
VS T3	4.4.4.6.6.0
CS T4	1 4 8 12 18 27 36 45 57 72 89 114 148 184 210 232
VS T4	4.4_{2}.4.8_{2}.4.20_{2}
CS T5	1 4 7 10 15 20 26 36 48 62 82 107 134 164 198 229
VS T5	4.4.4.4_{2}.6_{2}.0
CS T6	1 4 7 9 13 21 30 37 46 61 81 105 133 163 195 226
VS T6	4.4.4.4_{2}.4.6_{2}

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_98008775_bgbmin.cif
# energy = 0.202606
#FD = 9.70 T-atoms/1000 Angstroms^3

_cell_length_a           25.4677
_cell_length_b           25.4677
_cell_length_c           26.4339
_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 0.45923 0.43720 0.05827
O O_11_1 0.45012 0.45012 0.00000
O O_11_2 0.49976 0.50024 0.08855
O O_12_1 0.39426 0.39699 0.08294
O O_13_1 0.49461 0.39954 0.05678
Si Si2 0.33783 0.38250 0.04648
O O_22_1 0.33261 0.33261 0.00000
O O_23_1 0.34815 0.44279 0.02191
O O_24_1 0.28250 0.37454 0.08682
Si Si3 0.38583 0.50815 0.00000
O O_33_1 0.44912 0.55088 0.02927
O O_35_1 0.34796 0.54264 -0.00581
Si Si4 0.27667 0.43574 0.11353
O O_44_1 0.20608 0.41216 0.12858
O O_45_1 0.29682 0.49069 0.07509
O O_46_1 0.32166 0.47398 0.16252
Si Si5 0.33420 0.55632 0.04928
O O_55_1 0.39739 0.60261 0.07776
O O_55_2 0.29434 0.58868 0.04552
Si Si6 0.33177 0.53998 0.18943
O O_66_1 0.32702 0.52959 0.25000
O O_66_2 0.39942 0.60058 0.17776
O O_66_3 0.27572 0.55143 0.17263

_iza_sc_Energy_eV_TO2 = 0.202606

_iza_sc_FrameworkDensity = 9.698210

_iza_sc_avgTD10 = 358.667

loop_
_iza_sc_CoordinationSequence
1 4 7 9 13 21 30 37 46 61 81 105 133 163 195 226 
1 4 8 12 18 27 36 45 57 72 89 114 148 184 210 232 
1 4 7 10 15 20 26 36 48 62 82 107 134 164 198 229 
1 4 9 16 22 27 36 48 60 76 101 130 153 174 208 248 
1 4 9 14 17 20 26 37 52 69 90 117 147 172 191 215 
1 4 9 16 24 31 36 43 59 85 115 143 167 186 202 226

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.4.6_{2}
4.4_{2}.4.8_{2}.4.20_{2}
4.4.4.4_{2}.6_{2}.0
4.4.4.8_{2}.6.20
4.4.4.6.6.0
4.4.4.6.6.20

#MMJT_TO_anneal_parms 59 25.467703621 26.433866413 0.459233345 0.437203811 0.058266617 0.337828338 0.382500881 0.046475108 0.385826477 0.508154415 0.000000028 0.276673001 0.435738846 0.113526027 0.334195282 0.556315316 0.049279607 0.331768609 0.539980806 0.189433789 0.450116827 0.500236113 0.088545628 0.394263483 0.396991222 0.082943288 0.494610207 0.399544743 0.056782208 0.332607255 0.348150899 0.442792879 0.021906814 0.282502235 0.374542626 0.086816653 0.550877506 0.029271638 0.347957998 0.542641598 -0.005811295 0.412162296 0.128583836 0.296819814 0.490693035 0.075091781 0.321656038 0.473975074 0.162520675 0.602611288 0.077764467 0.588681175 0.045517531 0.327017420 0.529590440 0.600584297 0.177757854 0.551432531 0.172628199 0.202606342
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5