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229_4_224924 Dupes Run TOTOPOL

Structure Data

Name

229_4_224924

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

2.176

UC volume (Å³)

99243.201

avg. TD₁₀

101

Lattice Parameters

46.298

90.000

Topological Data

CS and VS

CS T1	1 4 3 6 8 12 14 12 11 9 10 15 19 30 36 36
VS T1	3.3.3.0.3.0
CS T2	1 4 7 9 10 8 7 9 11 18 22 24 25 21 21 24
VS T2	3.4.4.8.4.0
CS T3	1 4 6 5 10 10 10 13 10 12 14 14 26 25 30 36
VS T3	3.3.0.0.0.0
CS T4	1 4 6 8 9 9 10 8 14 15 16 25 20 26 25 24
VS T4	3.3.4.0.4.0

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 1.009

data_229_4_224924_bgbmin.cif
# energy = 0.425110
#FD = 2.18 T-atoms/1000 Angstroms^3

_cell_length_a           46.2985
_cell_length_b           46.2985
_cell_length_c           46.2985
_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 0.46476 0.07194 0.03033
O O_11_1 0.45990 0.05603 0.00000
O O_11_2 0.46369 0.42731 0.00000
O O_11_3 0.44594 0.05358 0.05358
O O_13_1 0.45325 0.10604 0.02803
Si Si2 0.50000 0.17592 0.00000
O O_23_1 0.47018 0.15701 0.00000
O O_24_1 0.46944 0.30526 0.00000
Si Si3 0.46695 0.12269 0.00000
O O_33_1 0.50000 0.11404 0.00000
Si Si4 0.46788 0.26966 0.00000
O O_44_1 0.50000 0.27672 0.00000
O O_44_2 0.46988 0.25000 0.03012

_iza_sc_Energy_eV_TO2 = 0.425110

_iza_sc_FrameworkDensity = 2.176474

_iza_sc_avgTD10 = 99.889

loop_
_iza_sc_CoordinationSequence
1 4 7 9 10 8 7 9 11 18 22 24 25 21 21 24 
1 4 6 5 10 10 10 13 10 12 14 14 26 25 30 36 
1 4 6 8 9 9 10 8 14 15 16 25 20 26 25 24 
1 4 3 6 8 12 14 12 11 9 10 15 19 30 36 36

loop_
_iza_sc_VertexSymbols
3.4.4.8.4.0
3.3.0.0.0.0
3.3.4.0.4.0
3.3.3.0.3.0

#MMJT_TO_anneal_parms 25 46.298479734 0.464755564 0.071935442 0.030325589 0.175921994 0.466945518 0.122689373 0.467881826 0.269656627 0.459901604 0.056032151 0.463693856 0.427307961 0.445939033 0.053576144 0.453248701 0.106036772 0.028026255 0.470181108 0.157007267 0.469443354 0.305261634 0.114037371 0.276721788 0.030120361 0.425109700
# Graph Descriptor
# 229
# 4
# 0 1 10 10 
# 9
# 0 53 0
# 0 57 0
# 0 84 0
# 0 0 2
# 1 0 2
# 1 43 3
# 2 5 2
# 3 5 3
# 3 43 3