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166_4_467858 Dupes Run TOTOPOL

Structure Data

Name

166_4_467858

Type Code

SAT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

18.773

UC volume (Å³)

7670.628

avg. TD₁₀

764

Lattice Parameters

12.624

55.580

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435
VS T1	4.6.4.8.6.6
CS T2	1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444
VS T2	4.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
6.38	2.43	2.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_467858_bgbmin.cif
# energy = 0.403123
#FD = 18.77 T-atoms/1000 Angstroms^3

_cell_length_a           12.6238
_cell_length_b           12.6238
_cell_length_c           55.5802
_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 0.42799 0.32944 0.00000
O O_11_1 0.28652 0.28652 0.00000
O O_11_2 0.55059 0.44941 0.00879
O O_11_3 0.46203 0.23102 -0.00325
O O_12_1 0.40555 0.35441 -0.02908
Si Si2 0.41440 0.33990 0.04766
O O_22_1 0.55973 0.44027 0.05341
O O_22_2 0.39722 0.19861 0.04123
O O_23_1 0.35015 0.32434 0.07377
Si Si3 0.41198 0.33211 0.09994
O O_33_1 0.53975 0.46025 0.10273
O O_33_2 0.43753 0.21876 0.10238
O O_34_1 0.31830 0.32296 0.12065
Si Si4 0.24399 0.24067 0.14356
O O_44_1 0.33333 0.28233 0.16667
O O_44_2 0.13047 0.26093 0.14950
O O_44_3 0.19475 0.09737 0.13790

_iza_sc_Energy_eV_TO2 = 0.403123

_iza_sc_FrameworkDensity = 18.772874

_iza_sc_avgTD10 = 763.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444 
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.6
4.4.4.6.6.8
4.4.4.6.6.8
4.6.4.8.6.6

#MMJT_TO_anneal_parms 41 12.623806748 55.580239869 0.427985373 0.329444267 0.000001564 0.414399961 0.339900084 0.047659489 0.411977332 0.332113935 0.099942030 0.243992945 0.240672721 0.143559644 0.286518037 0.449413997 0.008788199 0.231017086 -0.003251660 0.405547174 0.354414478 -0.029076447 0.440268522 0.053406037 0.198612233 0.041233289 0.350153421 0.324337637 0.073771355 0.460248446 0.102732567 0.218763381 0.102384196 0.318303867 0.322960684 0.120648907 0.282327008 0.260934664 0.149502329 0.097373002 0.137902719 0.403122729
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 13
# 0 7 0
# 0 34 0
# 0 37 0
# 0 7 1
# 1 34 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 37 2
# 2 0 3
# 3 20 3
# 3 35 3
# 3 37 3