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229_4_230330 Dupes Run TOTOPOL

Structure Data

Name

229_4_230330

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

2.428

UC volume (Å³)

98837.338

avg. TD₁₀

133

Lattice Parameters

46.235

90.000

Topological Data

CS and VS

CS T1	1 4 5 7 8 14 10 18 18 21 20 40 24 44 44 56
VS T1	3.4.3.6.3.16_{8}
CS T2	1 4 6 7 10 10 12 20 18 22 28 28 28 48 44 56
VS T2	3.6.3.6.3.0
CS T3	1 4 6 8 8 12 14 16 19 24 24 32 36 36 44 64
VS T3	3.16_{8}.3.16_{8}.3.0
CS T4	1 4 6 10 6 12 14 18 18 30 17 28 36 44 44 72
VS T4	3.6_{2}.3.0.3.0

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_230330_bgbmin.cif
# energy = 0.414728
#FD = 2.43 T-atoms/1000 Angstroms^3

_cell_length_a           46.2353
_cell_length_b           46.2353
_cell_length_c           46.2353
_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 0.46769 0.35704 0.03218
O O_11_1 0.47361 0.36391 0.00000
O O_11_2 0.45175 0.13436 0.00000
O O_12_1 0.43839 0.37811 0.03090
O O_13_1 0.45839 0.32395 0.03003
Si Si2 0.42024 0.37207 0.00000
O O_22_1 0.38974 0.38974 0.00000
O O_23_1 0.41197 0.33819 0.00000
Si Si3 0.44098 0.31710 0.00000
O O_34_1 0.43677 0.28387 0.00000
Si Si4 0.46971 0.26961 0.00000
O O_44_1 0.50000 0.28826 0.00000
O O_44_2 0.47169 0.25000 0.02831

_iza_sc_Energy_eV_TO2 = 0.414728

_iza_sc_FrameworkDensity = 2.428227

_iza_sc_avgTD10 = 132.400

loop_
_iza_sc_CoordinationSequence
1 4 5 7 8 14 10 18 18 21 20 40 24 44 44 56 
1 4 6 8 8 12 14 16 19 24 24 32 36 36 44 64 
1 4 6 7 10 10 12 20 18 22 28 28 28 48 44 56 
1 4 6 10 6 12 14 18 18 30 17 28 36 44 44 72

loop_
_iza_sc_VertexSymbols
3.4.3.6.3.16_{8}
3.16_{8}.3.16_{8}.3.0
3.6.3.6.3.0
3.6_{2}.3.0.3.0

#MMJT_TO_anneal_parms 27 46.235330523 0.467694064 0.357042419 0.032175182 0.420242583 0.372073698 0.440982294 0.317098971 0.469708352 0.269608441 0.473610797 0.363913494 0.451750567 0.134363169 0.438385635 0.378113289 0.030901637 0.458387282 0.323953253 0.030032337 0.389742505 0.411965532 0.338190433 0.436766170 0.283872154 0.288260579 0.028309621 0.414727961
# Graph Descriptor
# 229
# 4
# 0 10 10 10 
# 9
# 0 53 0
# 0 57 0
# 0 0 1
# 0 0 2
# 1 24 1
# 1 0 2
# 2 0 3
# 3 5 3
# 3 43 3