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229_4_230434 Dupes Run TOTOPOL

Structure Data

Name

229_4_230434

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

2.433

UC volume (Å³)

98663.645

avg. TD₁₀

138

Lattice Parameters

46.208

90.000

Topological Data

CS and VS

CS T1	1 4 5 8 10 12 14 16 16 24 30 32 34 36 40 64
VS T1	3.4.3.16_{8}.3.0
CS T2	1 4 6 11 8 8 12 22 20 29 21 20 32 54 48 66
VS T2	3.6.3.0.3.0
CS T3	1 4 6 7 10 12 10 18 22 22 26 32 26 42 52 58
VS T3	3.6.3.0.3.0
CS T4	1 4 6 7 6 14 14 16 17 23 18 38 34 38 40 62
VS T4	3.6.3.16_{8}.3.16_{8}

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_230434_bgbmin.cif
# energy = 0.325758
#FD = 2.43 T-atoms/1000 Angstroms^3

_cell_length_a           46.2082
_cell_length_b           46.2082
_cell_length_c           46.2082
_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 0.41808 0.37337 0.03206
O O_11_1 0.40922 0.37289 0.00000
O O_11_2 0.39119 0.39119 0.04864
O O_12_1 0.44982 0.38940 0.02916
O O_13_1 0.42089 0.33769 0.03044
Si Si2 0.46768 0.37982 0.00000
O O_22_1 0.50000 0.39326 0.00000
O O_23_1 0.46853 0.34402 0.00000
Si Si3 0.43704 0.32715 0.00000
O O_34_1 0.44193 0.29218 0.00000
Si Si4 0.47025 0.27122 0.00000
O O_44_1 0.50000 0.29020 0.00000
O O_44_2 0.47167 0.25000 0.02833

_iza_sc_Energy_eV_TO2 = 0.325758

_iza_sc_FrameworkDensity = 2.432501

_iza_sc_avgTD10 = 137.200

loop_
_iza_sc_CoordinationSequence
1 4 5 8 10 12 14 16 16 24 30 32 34 36 40 64 
1 4 6 7 6 14 14 16 17 23 18 38 34 38 40 62 
1 4 6 7 10 12 10 18 22 22 26 32 26 42 52 58 
1 4 6 11 8 8 12 22 20 29 21 20 32 54 48 66

loop_
_iza_sc_VertexSymbols
3.4.3.16_{8}.3.0
3.6.3.16_{8}.3.16_{8}
3.6.3.0.3.0
3.6.3.0.3.0

#MMJT_TO_anneal_parms 27 46.208237906 0.418079298 0.373373451 0.032063310 0.467681238 0.379816319 0.437040828 0.327154472 0.470251268 0.271223286 0.409219879 0.372889820 0.391194388 0.048639124 0.449815231 0.389402852 0.029158869 0.420894297 0.337689916 0.030441364 0.393256226 0.468531122 0.344022844 0.441934340 0.292184230 0.290202246 0.028330502 0.325758462
# Graph Descriptor
# 229
# 4
# 0 10 10 10 
# 9
# 0 53 0
# 0 76 0
# 0 0 1
# 0 0 2
# 1 5 1
# 1 0 2
# 2 0 3
# 3 5 3
# 3 43 3