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229_4_228080 Dupes Run TOTOPOL

Structure Data

Name

229_4_228080

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

2.930

UC volume (Å³)

81911.615

avg. TD₁₀

177

Lattice Parameters

43.429

90.000

Topological Data

CS and VS

CS T1	1 4 5 11 8 14 16 22 30 26 39 38 56 66 70 93
VS T1	3.4.3.6.3.30
CS T2	1 4 6 8 12 12 20 18 27 30 36 46 46 64 76 88
VS T2	3.6.3.6.3.16
CS T3	1 4 9 8 8 12 20 28 24 26 32 52 60 60 64 91
VS T3	4.4.4.30.6.6
CS T4	1 4 6 10 14 12 14 22 33 36 32 38 52 76 86 80
VS T4	3.16.3.30.3.30

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 1.009

data_229_4_228080_bgbmin.cif
# energy = 0.268153
#FD = 2.93 T-atoms/1000 Angstroms^3

_cell_length_a           43.4292
_cell_length_b           43.4292
_cell_length_c           43.4292
_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 0.43967 0.31290 0.03254
O O_11_1 0.43861 0.29897 0.00000
O O_12_1 0.44453 0.28036 0.05109
O O_13_1 0.46841 0.33683 0.03067
O O_14_1 0.40692 0.33197 0.03126
Si Si2 0.46276 0.25000 0.03724
O O_22_1 0.45750 0.24358 0.00000
Si Si3 0.46889 0.35869 0.00000
O O_33_1 0.50000 0.38013 0.00000
O O_34_1 0.43536 0.37714 0.00000
Si Si4 0.40459 0.35353 0.00000
O O_44_1 0.37282 0.37282 0.00000

_iza_sc_Energy_eV_TO2 = 0.268153

_iza_sc_FrameworkDensity = 2.929982

_iza_sc_avgTD10 = 176.400

loop_
_iza_sc_CoordinationSequence
1 4 5 11 8 14 16 22 30 26 39 38 56 66 70 93 
1 4 9 8 8 12 20 28 24 26 32 52 60 60 64 91 
1 4 6 8 12 12 20 18 27 30 36 46 46 64 76 88 
1 4 6 10 14 12 14 22 33 36 32 38 52 76 86 80

loop_
_iza_sc_VertexSymbols
3.4.3.6.3.30
4.4.4.30.6.6
3.6.3.6.3.16
3.16.3.30.3.30

#MMJT_TO_anneal_parms 26 43.429225973 0.439673754 0.312899044 0.032537122 0.037244887 0.468893189 0.358693282 0.404591476 0.353530750 0.438613236 0.298972261 0.444534352 0.280364917 0.051092821 0.468407914 0.336831489 0.030673615 0.406924441 0.331973746 0.031255339 0.457495917 0.243579296 0.380132416 0.435361014 0.377136681 0.372818534 0.268152732
# Graph Descriptor
# 229
# 4
# 0 5 10 10 
# 8
# 0 53 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 53 1
# 2 5 2
# 2 0 3
# 3 24 3