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229_5_10166082 Dupes Run TOTOPOL

Structure Data

Name

229_5_10166082

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

2.301

UC volume (Å³)

93886.798

avg. TD₁₀

107

Lattice Parameters

45.450

90.000

Topological Data

CS and VS

CS T1	1 4 4 5 6 13 6 12 12 15 18 39 17 32 30 34
VS T1	3.24_{432}.3.24_{432}.3.24_{432}
CS T2	1 4 6 10 6 4 10 15 13 30 18 12 28 35 30 72
VS T2	3.4.3.4.5.5_{2}
CS T3	1 4 2 6 8 6 18 6 6 18 24 18 51 16 16 44
VS T3	3.3.3.3.3.24_{432}
CS T4	1 4 7 4 10 6 7 12 21 12 30 18 20 30 50 28
VS T4	3.0.4.24_{648}.4.24_{648}

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_10166082_bgbmin.cif
# energy = 0.872229
#FD = 2.30 T-atoms/1000 Angstroms^3

_cell_length_a           45.4501
_cell_length_b           45.4501
_cell_length_c           45.4501
_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 0.39076 0.39076 0.00000
O O_12_1 0.40461 0.35719 0.00000
O O_15_1 0.37977 0.37977 0.03226
Si Si2 0.38946 0.32292 0.00000
O O_23_1 0.41545 0.29888 0.00000
O O_25_1 0.36850 0.32167 0.02986
Si Si3 0.44904 0.28688 0.00000
O O_34_1 0.44748 0.25000 0.00000
O O_34_2 0.47071 0.20272 0.03212
Si Si4 0.46612 0.21823 0.00000
O O_44_1 0.50000 0.22404 0.00000
Si Si5 0.35461 0.35461 0.03352
O O_55_1 0.34878 0.34878 0.00000

_iza_sc_Energy_eV_TO2 = 0.872229

_iza_sc_FrameworkDensity = 2.300648

_iza_sc_avgTD10 = 105.667

loop_
_iza_sc_CoordinationSequence
1 4 2 6 8 6 18 6 6 18 24 18 51 16 16 44 
1 4 4 5 6 13 6 12 12 15 18 39 17 32 30 34 
1 4 7 4 10 6 7 12 21 12 30 18 20 30 50 28 
1 4 6 10 6 4 10 15 13 30 18 12 28 35 30 72 
1 4 2 6 8 6 18 6 6 18 24 18 51 16 16 44

loop_
_iza_sc_VertexSymbols
3.3.3.3.3.24_{432}
3.24_{432}.3.24_{432}.3.24_{432}
3.0.4.24_{648}.4.24_{648}
3.4.3.4.5.5_{2}
3.3.3.3.3.24_{432}

#MMJT_TO_anneal_parms 26 45.450067366 0.390756013 0.389460803 0.322921992 0.449039084 0.286883850 0.466121997 0.218230326 0.354606670 0.033520056 0.404612881 0.357190882 0.379769284 0.032257088 0.415453346 0.298883302 0.368501494 0.321665920 0.029862725 0.447477301 0.249997296 0.470711084 0.202724963 0.032118018 0.224035244 0.348784759 0.872228510
# Graph Descriptor
# 229
# 5
# 4 10 10 10 11 
# 8
# 0 0 1
# 0 0 4
# 1 0 2
# 1 0 4
# 2 0 3
# 2 43 3
# 3 5 3
# 4 24 4