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229_5_10149406 Dupes Run TOTOPOL

Structure Data

Name

229_5_10149406

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

2.547

UC volume (Å³)

56529.816

avg. TD₁₀

123

Lattice Parameters

38.379

90.000

Topological Data

CS and VS

CS T1	1 4 4 4 12 10 16 12 16 22 18 28 22 28 50 46
VS T1	3.0.3.0.3.0
CS T2	1 4 6 10 10 18 10 14 16 12 22 22 30 46 50 88
VS T2	3.0.3.0.3.0
CS T3	1 4 4 2 4 6 12 18 24 24 22 26 22 22 26 28
VS T3	3.0.3.0.3.0
CS T4	1 4 2 6 4 10 12 18 18 22 28 18 26 26 24 50
VS T4	3.3.3.3.3.0
CS T5	1 4 6 12 14 14 15 12 14 14 14 24 32 52 66 82
VS T5	3.8.3.8.3.0

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 1.014

data_229_5_10149406_bgbmin.cif
# energy = 0.925858
#FD = 2.55 T-atoms/1000 Angstroms^3

_cell_length_a           38.3789
_cell_length_b           38.3789
_cell_length_c           38.3789
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22570 0.22570 0.22570
O O_11_1 0.25000 0.25000 0.25000
O O_15_1 0.24637 0.19999 0.19999
Si Si2 0.10908 0.10908 0.10908
O O_23_1 0.13330 0.13330 0.13330
O O_24_1 0.11521 0.11521 0.06757
Si Si3 0.15751 0.15751 0.15751
O O_35_1 0.19867 0.15229 0.15229
Si Si4 0.09139 0.09139 0.04042
O O_44_1 0.09893 0.05063 0.05063
O O_44_2 0.09994 0.09994 0.00000
Si Si5 0.22942 0.17269 0.17269
O O_55_1 0.20830 0.20830 0.15822

_iza_sc_Energy_eV_TO2 = 0.925858

_iza_sc_FrameworkDensity = 2.547323

_iza_sc_avgTD10 = 122.000

loop_
_iza_sc_CoordinationSequence
1 4 4 2 4 6 12 18 24 24 22 26 22 22 26 28 
1 4 6 10 10 18 10 14 16 12 22 22 30 46 50 88 
1 4 4 4 12 10 16 12 16 22 18 28 22 28 50 46 
1 4 6 12 14 14 15 12 14 14 14 24 32 52 66 82 
1 4 2 6 4 10 12 18 18 22 28 18 26 26 24 50

loop_
_iza_sc_VertexSymbols
3.0.3.0.3.0
3.0.3.0.3.0
3.0.3.0.3.0
3.8.3.8.3.0
3.3.3.3.3.0

#MMJT_TO_anneal_parms 20 38.378924563 0.225695529 0.109083400 0.157510791 0.091386897 0.040417411 0.229424217 0.172691686 0.246373595 0.199994467 0.133297248 0.115211398 0.067570518 0.198670161 0.152288978 0.098925743 0.050628989 0.099935247 0.208300572 0.158221214 0.925857688
# Graph Descriptor
# 229
# 5
# 3 3 3 11 12 
# 8
# 0 27 0
# 0 0 4
# 1 0 2
# 1 0 3
# 2 0 4
# 3 8 3
# 3 24 3
# 4 8 4