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191_5_588022 Dupes Run TOTOPOL

Structure Data

Name

191_5_588022

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

19.408

UC volume (Å³)

3297.695

avg. TD₁₀

916

Lattice Parameters

20.540

9.026

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T1	4.6.4.6.6.6_{2}
CS T2	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T2	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.80	2.93	2.47

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_588022_bgbmin.cif
# energy = 0.025753
#FD = 19.41 T-atoms/1000 Angstroms^3

_cell_length_a           20.5395
_cell_length_b           20.5395
_cell_length_c           9.0261
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41031 0.09093 0.16596
O O_11_1 0.40014 0.11570 0.00000
O O_11_2 0.36568 0.00000 0.17805
O O_13_1 0.49791 0.12305 0.19986
O O_14_1 0.37835 0.12475 0.28980
Si Si2 0.66667 0.33333 0.32419
O O_22_1 0.66667 0.33333 0.50000
O O_23_1 0.62303 0.24606 0.27401
Si Si3 0.58706 0.17413 0.16878
O O_33_1 0.60138 0.20276 0.00000
Si Si4 0.32935 0.16467 0.32619
O O_44_1 0.30489 0.15244 0.50000
O O_45_1 0.25610 0.12805 0.22237
Si Si5 0.16868 0.08434 0.17837
O O_55_1 0.12872 0.00000 0.24563
O O_55_2 0.16063 0.08031 0.00000

_iza_sc_Energy_eV_TO2 = 0.025753

_iza_sc_FrameworkDensity = 19.407544

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 31 20.539497734 9.026079013 0.410313977 0.090932675 0.165963567 0.324188406 0.174127969 0.168780717 0.164672514 0.326186750 0.084340200 0.178373341 0.400143581 0.115697108 0.365683143 0.178050952 0.497909274 0.123045229 0.199857378 0.378345419 0.124745464 0.289803756 0.246061917 0.274013538 0.202761619 0.152443454 0.128048546 0.222367215 0.128716411 0.245633339 0.080312899 0.025753024
# Graph Descriptor
# 191
# 5
# 0 2 18 19 19 
# 11
# 0 33 0
# 0 49 0
# 0 0 2
# 0 0 3
# 1 18 1
# 1 0 2
# 2 21 2
# 3 24 3
# 3 0 4
# 4 7 4
# 4 23 4