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194_6_100567795 Dupes Run TOTOPOL

Structure Data

Name

194_6_100567795

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

11.061

UC volume (Å³)

13018.253

avg. TD₁₀

509

Lattice Parameters

32.186

14.511

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 19 35 59 79 85 84 98 138 182 209 230 255
VS T1	4.4.4.4.6_{2}.6_{2}
CS T2	1 4 9 14 23 41 58 68 78 94 116 140 171 208 235 258
VS T2	4.5.4.5.4.8
CS T3	1 4 10 20 31 39 46 59 82 111 137 155 169 188 225 284
VS T3	4.5_{2}.4.8.8.8
CS T4	1 4 9 14 22 37 53 66 77 91 115 145 176 207 227 247
VS T4	4.5.4.5.4.8_{2}
CS T5	1 4 10 20 32 41 48 64 88 109 128 151 176 201 240 296
VS T5	4.5_{2}.4.8.8.12_{5}

Topological Spheres data

D_i	D_f	D_sf
19.73	19.38	3.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100567795_bgbmin.cif
# energy = 0.204748
#FD = 11.06 T-atoms/1000 Angstroms^3

_cell_length_a           32.1861
_cell_length_b           32.1861
_cell_length_c           14.5106
_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 0.42382 0.48071 0.00055
O O_11_1 0.44207 0.44207 0.00000
O O_11_2 0.46737 0.53263 0.03317
O O_12_1 0.37988 0.46213 0.07059
O O_13_1 0.40498 0.48572 -0.10053
Si Si2 0.34640 0.45793 0.15549
O O_22_1 0.37019 0.45221 0.25000
O O_24_1 0.34383 0.50812 0.16242
O O_25_1 0.29136 0.40883 0.14131
Si Si3 0.51896 0.38432 0.14198
O O_33_1 0.50583 0.37041 0.25000
O O_33_2 0.57497 0.42503 0.13280
O O_36_1 0.50999 0.33705 0.08447
Si Si4 0.31937 0.54357 0.16098
O O_44_1 0.34070 0.57992 0.25000
O O_44_2 0.26071 0.52142 0.16329
O O_46_1 0.56267 0.33168 -0.05586
Si Si5 0.25612 0.43113 0.14399
O O_55_1 0.26590 0.45353 0.25000
O O_55_2 0.19753 0.39505 0.13459
O O_56_1 0.46543 0.27385 -0.05098
Si Si6 0.51484 0.30138 0.01099
O O_66_1 0.52059 0.26029 0.06506

_iza_sc_Energy_eV_TO2 = 0.204748

_iza_sc_FrameworkDensity = 11.061401

_iza_sc_avgTD10 = 508.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 39 46 59 82 111 137 155 169 188 225 284 
1 4 9 14 22 37 53 66 77 91 115 145 176 207 227 247 
1 4 10 20 32 41 48 64 88 109 128 151 176 201 240 296 
1 4 8 12 19 35 59 79 85 84 98 138 182 209 230 255 
1 4 8 12 19 35 59 79 85 84 98 138 182 209 230 255 
1 4 9 14 23 41 58 68 78 94 116 140 171 208 235 258

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.8.8
4.5.4.5.4.8_{2}
4.5_{2}.4.8.8.12_{5}
4.4.4.4.6_{2}.6_{2}
4.4.4.4.6_{2}.6_{2}
4.5.4.5.4.8

#MMJT_TO_anneal_parms 60 32.186066718 14.510617365 0.423824641 0.480705218 0.000545038 0.346399439 0.457932815 0.155487068 0.518962084 0.384323539 0.141980015 0.319372957 0.543568598 0.160976954 0.256123346 0.431128486 0.143989427 0.514839450 0.301377608 0.010989724 0.442074854 0.532633187 0.033174881 0.379884266 0.462127730 0.070593886 0.404981122 0.485722251 -0.100534811 0.370190876 0.452213009 0.343833726 0.508117329 0.162415512 0.291359775 0.408831712 0.141306041 0.505828019 0.370411675 0.425027530 0.132798003 0.509986036 0.337053761 0.084474456 0.340702822 0.579916799 0.521419315 0.163289579 0.562668518 0.331679916 -0.055856737 0.265904008 0.453530189 0.395053570 0.134585318 0.465430597 0.273847101 -0.050981776 0.260293416 0.065060660 0.204748456
# 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 3
# 1 0 4
# 2 26 2
# 2 34 2
# 2 0 5
# 3 26 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 35 4
# 4 7 5
# 5 37 5