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229_4_235731 Dupes Run TOTOPOL

Structure Data

Name

229_4_235731

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

2.750

UC volume (Å³)

48003.915

avg. TD₁₀

Lattice Parameters

36.343

90.000

Topological Data

CS and VS

CS T1	1 4 4 2 4 10 12 8 10 12 8 10 24 34 28 28
VS T1	3.3.0.0.0.0
CS T2	1 4 3 7 8 5 7 11 10 9 17 23 18 19 29 31
VS T2	3.3.3.0.3.0
CS T3	1 4 7 7 6 7 7 6 10 18 21 19 20 21 19 26
VS T3	3.4.0.0.0.0
CS T4	1 4 3 4 6 8 9 11 10 9 11 16 22 26 31 31
VS T4	3.3.3.0.3.0

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_235731_bgbmin.cif
# energy = 0.946220
#FD = 2.75 T-atoms/1000 Angstroms^3

_cell_length_a           36.3434
_cell_length_b           36.3434
_cell_length_c           36.3434
_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 0.50000 0.06189 0.00000
O O_11_1 0.46396 0.46396 0.00000
O O_12_1 0.46049 0.08533 0.00000
Si Si2 0.45902 0.13057 0.00000
O O_22_1 0.50000 0.12085 0.00000
O O_23_1 0.46237 0.15548 0.03762
Si Si3 0.45882 0.31967 0.00000
O O_33_1 0.50000 0.31090 0.00000
O O_34_1 0.46174 0.27403 0.00000
Si Si4 0.50000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.946220

_iza_sc_FrameworkDensity = 2.749777

_iza_sc_avgTD10 = 81.364

loop_
_iza_sc_CoordinationSequence
1 4 7 7 6 7 7 6 10 18 21 19 20 21 19 26 
1 4 3 7 8 5 7 11 10 9 17 23 18 19 29 31 
1 4 3 4 6 8 9 11 10 9 11 16 22 26 31 31 
1 4 4 2 4 10 12 8 10 12 8 10 24 34 28 28

loop_
_iza_sc_VertexSymbols
3.4.0.0.0.0
3.3.3.0.3.0
3.3.3.0.3.0
3.3.0.0.0.0

#MMJT_TO_anneal_parms 16 36.343395607 0.061891029 0.459016130 0.130571713 0.458820171 0.319674845 0.463957727 0.460489870 0.085326821 0.120850973 0.462370491 0.155476004 0.037619093 0.310900584 0.461742473 0.274032265 0.946219855
# Graph Descriptor
# 229
# 4
# 1 10 10 13 
# 6
# 0 32 0
# 0 0 1
# 1 5 1
# 1 43 2
# 2 5 2
# 2 0 3