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229_5_10037039 Dupes Run TOTOPOL

Structure Data

Name

229_5_10037039

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

2.444

UC volume (Å³)

108036.529

avg. TD₁₀

128

Lattice Parameters

47.627

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 7 12 14 16 19 20 22 20 32 34 40 52
VS T1	3.4.4.0.4.0
CS T2	1 4 6 11 12 12 10 16 16 16 28 28 32 36 44 40
VS T2	3.6_{2}.3.6_{2}.3.0
CS T3	1 4 7 9 12 12 14 13 16 22 22 30 32 38 38 44
VS T3	3.4.6_{2}.0.6_{2}.0
CS T4	1 4 6 6 7 9 13 18 20 19 19 22 24 32 44 50
VS T4	3.4.4.4.4.0
CS T5	1 4 7 8 10 14 16 12 12 16 20 32 40 40 36 40
VS T5	3.4.6_{2}.6_{2}.6_{2}.6_{2}

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_10037039_bgbmin.cif
# energy = 0.437385
#FD = 2.44 T-atoms/1000 Angstroms^3

_cell_length_a           47.6274
_cell_length_b           47.6274
_cell_length_c           47.6274
_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 0.46762 0.22285 0.03047
O O_11_1 0.45317 0.25000 0.04683
O O_11_2 0.45305 0.21791 0.00000
O O_11_3 0.47322 0.26919 0.00000
O O_13_1 0.45442 0.30779 0.02790
Si Si2 0.46870 0.46870 0.00000
O O_22_1 0.50000 0.46233 0.00000
O O_25_1 0.45759 0.45759 0.03021
Si Si3 0.46555 0.32484 0.00000
O O_33_1 0.50000 0.32419 0.00000
O O_34_1 0.45594 0.35726 0.00000
Si Si4 0.46406 0.39037 0.00000
O O_44_1 0.50000 0.39416 0.00000
O O_45_1 0.44797 0.40321 0.02836
Si Si5 0.43510 0.43510 0.03124
O O_55_1 0.43314 0.43314 0.00000

_iza_sc_Energy_eV_TO2 = 0.437385

_iza_sc_FrameworkDensity = 2.443621

_iza_sc_avgTD10 = 126.909

loop_
_iza_sc_CoordinationSequence
1 4 6 6 7 9 13 18 20 19 19 22 24 32 44 50 
1 4 7 8 10 14 16 12 12 16 20 32 40 40 36 40 
1 4 7 8 7 12 14 16 19 20 22 20 32 34 40 52 
1 4 7 9 12 12 14 13 16 22 22 30 32 38 38 44 
1 4 6 11 12 12 10 16 16 16 28 28 32 36 44 40

loop_
_iza_sc_VertexSymbols
3.4.4.4.4.0
3.4.6_{2}.6_{2}.6_{2}.6_{2}
3.4.4.0.4.0
3.4.6_{2}.0.6_{2}.0
3.6_{2}.3.6_{2}.3.0

#MMJT_TO_anneal_parms 30 47.627378268 0.467616731 0.222854289 0.030469316 0.468698386 0.465549986 0.324836158 0.464055245 0.390369927 0.435097108 0.031243687 0.046830767 0.453048251 0.217908392 0.473222039 0.269188294 0.454419985 0.307787735 0.027902991 0.462334463 0.457589889 0.030211897 0.324194941 0.455940184 0.357256526 0.394159449 0.447970051 0.403213480 0.028358663 0.433140736 0.437385283
# Graph Descriptor
# 229
# 5
# 0 4 10 10 11 
# 11
# 0 48 0
# 0 53 0
# 0 57 0
# 0 48 2
# 1 5 1
# 1 0 4
# 2 5 2
# 2 0 3
# 3 5 3
# 3 0 4
# 4 24 4