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229_4_235603 Dupes Run TOTOPOL

Structure Data

Name

229_4_235603

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

1.748

UC volume (Å³)

96095.827

avg. TD₁₀

Lattice Parameters

45.804

90.000

Topological Data

CS and VS

CS T1	1 4 5 7 8 6 7 7 7 12 14 18 21 19 21 20
VS T1	3.8.3.0.3.0
CS T2	1 4 4 8 5 8 7 6 12 9 12 19 14 24 19 20
VS T2	3.3.3.0.3.0
CS T3	1 4 4 3 8 6 8 11 8 12 10 10 20 15 24 28
VS T3	3.3.0.0.0.0
CS T4	1 4 3 4 4 8 10 10 11 9 10 11 11 20 24 28
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_235603_bgbmin.cif
# energy = 0.763166
#FD = 1.75 T-atoms/1000 Angstroms^3

_cell_length_a           45.8038
_cell_length_b           45.8038
_cell_length_c           45.8038
_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 0.17553 0.00000
O O_12_1 0.46935 0.15617 0.00000
O O_13_1 0.46923 0.30531 0.00000
Si Si2 0.46714 0.12026 0.00000
O O_22_1 0.50000 0.12358 0.00000
O O_24_1 0.47064 0.10046 0.02935
Si Si3 0.46775 0.26953 0.00000
O O_33_1 0.50000 0.27695 0.00000
O O_33_2 0.46938 0.25000 0.03062
Si Si4 0.46929 0.42023 0.00000
O O_44_1 0.50000 0.43911 0.00000
O O_44_2 0.44085 0.44085 0.00000

_iza_sc_Energy_eV_TO2 = 0.763166

_iza_sc_FrameworkDensity = 1.748259

_iza_sc_avgTD10 = 75.857

loop_
_iza_sc_CoordinationSequence
1 4 4 3 8 6 8 11 8 12 10 10 20 15 24 28 
1 4 4 8 5 8 7 6 12 9 12 19 14 24 19 20 
1 4 3 4 4 8 10 10 11 9 10 11 11 20 24 28 
1 4 5 7 8 6 7 7 7 12 14 18 21 19 21 20

loop_
_iza_sc_VertexSymbols
3.3.0.0.0.0
3.3.3.0.3.0
3.3.3.0.3.0
3.8.3.0.3.0

#MMJT_TO_anneal_parms 20 45.803761045 0.175533680 0.467141276 0.120257926 0.467745240 0.269534609 0.469292876 0.420227246 0.469349296 0.156165295 0.469228042 0.305306875 0.123581125 0.470640823 0.100464377 0.029349388 0.276945538 0.030617891 0.439107713 0.440847262 0.763166293
# Graph Descriptor
# 229
# 4
# 1 10 10 10 
# 8
# 0 0 1
# 0 43 2
# 1 5 1
# 1 43 3
# 2 5 2
# 2 43 2
# 3 5 3
# 3 24 3