Viewer

229_4_237881 Dupes Run TOTOPOL

Structure Data

Name

229_4_237881

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

2.804

UC volume (Å³)

68474.151

avg. TD₁₀

108

Lattice Parameters

40.911

90.000

Topological Data

CS and VS

CS T1	1 4 7 4 8 8 16 12 18 12 14 20 20 40 32 52
VS T1	3.0.4.5.4.5
CS T2	1 4 6 5 4 12 12 20 12 16 12 12 28 28 52 36
VS T2	3.4.3.4.5_{2}.5_{2}
CS T3	1 4 6 10 11 10 10 8 12 16 24 28 30 30 26 34
VS T3	3.8.3.0.3.0
CS T4	1 4 6 9 8 12 8 14 12 16 20 22 32 24 40 32
VS T4	3.5_{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_237881_bgbmin.cif
# energy = 0.627921
#FD = 2.80 T-atoms/1000 Angstroms^3

_cell_length_a           40.9112
_cell_length_b           40.9112
_cell_length_c           40.9112
_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 0.46658 0.41253 0.00000
O O_11_1 0.50000 0.43485 0.00000
O O_11_2 0.43345 0.43345 0.00000
O O_12_1 0.46844 0.38785 0.03151
Si Si2 0.46466 0.13639 0.00000
O O_22_1 0.50000 0.15461 0.00000
O O_23_1 0.43095 0.16429 0.00000
Si Si3 0.44860 0.20148 0.00000
O O_34_1 0.43531 0.24141 0.00000
O O_34_2 0.46455 0.29895 0.03286
Si Si4 0.46076 0.27799 0.00000
O O_44_1 0.50000 0.27776 0.00000

_iza_sc_Energy_eV_TO2 = 0.627921

_iza_sc_FrameworkDensity = 2.803985

_iza_sc_avgTD10 = 107.500

loop_
_iza_sc_CoordinationSequence
1 4 6 10 11 10 10 8 12 16 24 28 30 30 26 34 
1 4 6 9 8 12 8 14 12 16 20 22 32 24 40 32 
1 4 7 4 8 8 16 12 18 12 14 20 20 40 32 52 
1 4 6 5 4 12 12 20 12 16 12 12 28 28 52 36

loop_
_iza_sc_VertexSymbols
3.8.3.0.3.0
3.5_{2}.3.0.3.0
3.0.4.5.4.5
3.4.3.4.5_{2}.5_{2}

#MMJT_TO_anneal_parms 23 40.911167468 0.466577239 0.412534499 0.464661266 0.136385275 0.448604664 0.201483311 0.460756985 0.277992877 0.434850353 0.433452484 0.468442072 0.387852322 0.031507402 0.154607905 0.430950632 0.164289684 0.435305981 0.241411782 0.464548484 0.298945925 0.032858844 0.277758419 0.627921475
# Graph Descriptor
# 229
# 4
# 10 10 10 10 
# 8
# 0 5 0
# 0 24 0
# 0 43 1
# 1 5 1
# 1 0 2
# 2 0 3
# 2 43 3
# 3 5 3