Viewer

166_5_42153729 Dupes Run TOTOPOL

Structure Data

Name

166_5_42153729

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

23.099

UC volume (Å³)

7792.686

avg. TD₁₀

862

Lattice Parameters

21.208

20.005

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 51 73 105 143 184 231 279 333 398 464 535
VS T1	4.6.4.6_{2}.6.6
CS T2	1 4 10 20 34 54 79 107 139 177 230 293 348 396 453 531
VS T2	4.6_{2}.4.6_{2}.12.14_{2}
CS T3	1 4 10 19 31 50 73 98 137 189 238 281 330 391 456 527
VS T3	4.6.4.6_{2}.6.6
CS T4	1 4 10 20 32 48 73 106 142 179 224 277 331 392 465 543
VS T4	4.6_{2}.4.6_{2}.10.10
CS T5	1 4 10 20 35 56 83 115 151 192 237 285 338 400 473 551
VS T5	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
7.18	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_42153729_bgbmin.cif
# energy = 0.066815
#FD = 23.10 T-atoms/1000 Angstroms^3

_cell_length_a           21.2084
_cell_length_b           21.2084
_cell_length_c           20.0051
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41756 0.44181 0.07100
O O_11_1 0.39517 0.39517 0.00000
O O_11_2 0.50309 0.49691 0.06732
O O_12_1 0.37530 0.48899 0.08371
O O_13_1 0.40614 0.39327 0.13754
Si Si2 0.29326 0.45614 0.05644
O O_22_1 0.24752 0.49504 0.08333
O O_23_1 0.25075 0.37248 0.07697
O O_24_1 0.46364 0.30119 0.02338
Si Si3 0.22098 0.30120 0.12221
O O_33_1 0.13292 0.26583 0.13012
O O_35_1 0.24087 0.24582 0.08306
Si Si4 0.52484 0.32918 0.08108
O O_44_1 0.58338 0.41662 0.07544
O O_44_2 0.56736 0.28368 0.07575
O O_45_1 0.18590 0.16143 0.18288
Si Si5 0.25349 0.19235 0.13109
O O_55_1 0.33333 0.23751 0.16667
O O_55_2 0.24900 0.12450 0.08931

_iza_sc_Energy_eV_TO2 = 0.066815

_iza_sc_FrameworkDensity = 23.098548

_iza_sc_avgTD10 = 860.800

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 50 73 98 137 189 238 281 330 391 456 527 
1 4 10 20 32 48 73 106 142 179 224 277 331 392 465 543 
1 4 10 20 34 51 73 105 143 184 231 279 333 398 464 535 
1 4 10 20 35 56 83 115 151 192 237 285 338 400 473 551 
1 4 10 20 34 54 79 107 139 177 230 293 348 396 453 531

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.6
4.6_{2}.4.6_{2}.10.10
4.6.4.6_{2}.6.6
4.6.4.6.6.6
4.6_{2}.4.6_{2}.12.14_{2}

#MMJT_TO_anneal_parms 49 21.208399986 20.005130188 0.417557398 0.441813027 0.070998675 0.293259237 0.456138762 0.056442480 0.220975134 0.301195653 0.122206358 0.524842941 0.329183088 0.081081285 0.253492232 0.192347314 0.131090755 0.395165811 0.496912060 0.067321434 0.375304546 0.488991262 0.083706041 0.406144303 0.393271070 0.137542126 0.495037048 0.083332518 0.250749012 0.372475800 0.076967079 0.463638871 0.301190610 0.023383524 0.265832661 0.130124497 0.240865912 0.245822563 0.083055755 0.416621402 0.075443803 0.283682327 0.075749611 0.185900842 0.161431015 0.182876192 0.237507900 0.124502121 0.089314130 0.066814792
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 35 1
# 1 0 2
# 1 7 3
# 2 35 2
# 2 0 4
# 3 34 3
# 3 37 3
# 3 20 4
# 4 20 4
# 4 37 4