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229_4_231045 Dupes Run TOTOPOL

Structure Data

Name

229_4_231045

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

2.546

UC volume (Å³)

80119.290

avg. TD₁₀

112

Lattice Parameters

43.110

90.000

Topological Data

CS and VS

CS T1	1 4 8 9 10 11 9 10 14 20 24 28 31 27 29 37
VS T1	3.8.4.0.4.0
CS T2	1 4 6 6 8 12 12 16 15 12 17 20 30 32 44 42
VS T2	3.3.4.0.4.0
CS T3	1 4 8 4 4 12 20 12 12 18 12 16 28 44 36 44
VS T3	3.3.0.0.0.0
CS T4	1 4 5 6 12 10 9 13 18 14 16 27 28 30 35 43
VS T4	3.3.4.4.4.0

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_231045_bgbmin.cif
# energy = 0.650632
#FD = 2.55 T-atoms/1000 Angstroms^3

_cell_length_a           43.1101
_cell_length_b           43.1101
_cell_length_c           43.1101
_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 0.46463 0.35613 0.02995
O O_11_1 0.44856 0.34236 0.00000
O O_11_2 0.47186 0.13462 0.00000
O O_12_1 0.45111 0.39169 0.03227
O O_13_1 0.44742 0.17434 0.03079
Si Si2 0.46165 0.41089 0.00000
O O_22_1 0.50000 0.41829 0.00000
O O_22_2 0.44397 0.44397 0.00000
Si Si3 0.46225 0.19224 0.00000
O O_33_1 0.50000 0.18674 0.00000
O O_34_1 0.46744 0.23035 0.00000
Si Si4 0.50000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.650632

_iza_sc_FrameworkDensity = 2.546209

_iza_sc_avgTD10 = 111.000

loop_
_iza_sc_CoordinationSequence
1 4 5 6 12 10 9 13 18 14 16 27 28 30 35 43 
1 4 8 9 10 11 9 10 14 20 24 28 31 27 29 37 
1 4 6 6 8 12 12 16 15 12 17 20 30 32 44 42 
1 4 8 4 4 12 20 12 12 18 12 16 28 44 36 44

loop_
_iza_sc_VertexSymbols
3.3.4.4.4.0
3.8.4.0.4.0
3.3.4.0.4.0
3.3.0.0.0.0

#MMJT_TO_anneal_parms 23 43.110066096 0.464632528 0.356129372 0.029946317 0.461652381 0.410894247 0.462246989 0.192235355 0.448558814 0.342358406 0.471860883 0.134620331 0.451111425 0.391692109 0.032265476 0.447418070 0.174338680 0.030794001 0.418288381 0.443967444 0.186742051 0.467440967 0.230354124 0.650632443
# Graph Descriptor
# 229
# 4
# 0 10 10 13 
# 8
# 0 53 0
# 0 57 0
# 0 0 1
# 0 48 2
# 1 5 1
# 1 24 1
# 2 5 2
# 2 0 3