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229_4_230438 Dupes Run TOTOPOL

Structure Data

Name

229_4_230438

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

2.672

UC volume (Å³)

89832.326

avg. TD₁₀

110

Lattice Parameters

44.786

90.000

Topological Data

CS and VS

CS T1	1 4 6 12 10 4 6 12 18 36 30 12 17 28 44 84
VS T1	3.24_{81}.3.0.3.0
CS T2	1 4 4 4 6 12 18 12 6 12 18 36 51 32 16 28
VS T2	3.4.3.4.3.24_{27}
CS T3	1 4 6 4 10 12 6 12 18 12 30 36 17 32 44 28
VS T3	3.24_{27}.3.24_{27}.3.24_{27}

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_230438_bgbmin.cif
# energy = 0.866055
#FD = 2.67 T-atoms/1000 Angstroms^3

_cell_length_a           44.7862
_cell_length_b           44.7862
_cell_length_c           44.7862
_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 0.43217 0.39062 0.03115
O O_11_1 0.44292 0.40358 0.00000
O O_11_2 0.41805 0.41805 0.05367
O O_12_1 0.40678 0.36814 0.02962
O O_13_1 0.45432 0.35974 0.03165
Si Si2 0.39290 0.35392 0.00000
O O_22_1 0.35588 0.35588 0.00000
O O_23_1 0.41060 0.32526 0.00000
Si Si3 0.44679 0.33957 0.00000
O O_34_1 0.45946 0.30524 0.00000
Si Si4 0.46732 0.27008 0.00000
O O_44_1 0.50000 0.27977 0.00000
O O_44_2 0.46872 0.25000 0.03128

_iza_sc_Energy_eV_TO2 = 0.866055

_iza_sc_FrameworkDensity = 2.671645

_iza_sc_avgTD10 = 109.000

loop_
_iza_sc_CoordinationSequence
1 4 4 4 6 12 18 12 6 12 18 36 51 32 16 28 
1 4 4 4 6 12 18 12 6 12 18 36 51 32 16 28 
1 4 6 4 10 12 6 12 18 12 30 36 17 32 44 28 
1 4 6 12 10 4 6 12 18 36 30 12 17 28 44 84

loop_
_iza_sc_VertexSymbols
3.4.3.4.3.24_{27}
3.4.3.4.3.24_{27}
3.24_{27}.3.24_{27}.3.24_{27}
3.24_{81}.3.0.3.0

#MMJT_TO_anneal_parms 27 44.786193533 0.432171858 0.390616523 0.031145284 0.392903043 0.353924266 0.446790565 0.339572062 0.467324721 0.270079749 0.442918491 0.403579320 0.418050524 0.053667017 0.406776252 0.368139173 0.029621179 0.454318752 0.359737630 0.031651837 0.355880782 0.410601634 0.325255623 0.459460922 0.305240245 0.279769526 0.031277695 0.866055245
# Graph Descriptor
# 229
# 4
# 0 10 10 10 
# 9
# 0 53 0
# 0 76 0
# 0 0 1
# 0 0 2
# 1 24 1
# 1 0 2
# 2 0 3
# 3 5 3
# 3 43 3