Viewer

229_4_230430 Dupes Run TOTOPOL

Structure Data

Name

229_4_230430

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

2.725

UC volume (Å³)

88078.952

avg. TD₁₀

141

Lattice Parameters

44.493

90.000

Topological Data

CS and VS

CS T1	1 4 7 9 11 10 11 15 16 20 28 30 36 44 42 48
VS T1	3.8.4.6_{2}.4.6_{2}
CS T2	1 4 8 7 9 15 14 15 24 21 22 36 36 36 58 58
VS T2	3.4.6_{2}.0.6_{2}.0
CS T3	1 4 5 9 11 9 15 22 17 22 27 22 36 54 44 54
VS T3	3.4.3.0.3.0
CS T4	1 4 6 9 11 12 15 15 15 24 30 28 34 42 44 60
VS T4	3.4.3.0.4.6_{2}

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_230430_bgbmin.cif
# energy = 0.414726
#FD = 2.72 T-atoms/1000 Angstroms^3

_cell_length_a           44.4929
_cell_length_b           44.4929
_cell_length_c           44.4929
_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 0.42797 0.38492 0.03176
O O_11_1 0.41574 0.37757 0.00000
O O_11_2 0.39685 0.39685 0.05030
O O_12_1 0.45240 0.41073 0.02998
O O_13_1 0.44650 0.35208 0.03156
Si Si2 0.46628 0.42566 0.00000
O O_22_1 0.50000 0.41691 0.00000
O O_22_2 0.46172 0.46172 0.00000
Si Si3 0.46148 0.33788 0.00000
O O_33_1 0.50000 0.34158 0.00000
O O_34_1 0.44915 0.30182 0.00000
Si Si4 0.46810 0.27065 0.00000
O O_44_1 0.50000 0.28479 0.00000
O O_44_2 0.46906 0.25000 0.03094

_iza_sc_Energy_eV_TO2 = 0.414726

_iza_sc_FrameworkDensity = 2.724833

_iza_sc_avgTD10 = 139.600

loop_
_iza_sc_CoordinationSequence
1 4 6 9 11 12 15 15 15 24 30 28 34 42 44 60 
1 4 7 9 11 10 11 15 16 20 28 30 36 44 42 48 
1 4 8 7 9 15 14 15 24 21 22 36 36 36 58 58 
1 4 5 9 11 9 15 22 17 22 27 22 36 54 44 54

loop_
_iza_sc_VertexSymbols
3.4.3.0.4.6_{2}
3.8.4.6_{2}.4.6_{2}
3.4.6_{2}.0.6_{2}.0
3.4.3.0.3.0

#MMJT_TO_anneal_parms 27 44.492873873 0.427969178 0.384924963 0.031760347 0.466275506 0.425656090 0.461477173 0.337880782 0.468098642 0.270652285 0.415739570 0.377567594 0.396854239 0.050299701 0.452402708 0.410730188 0.029981977 0.446495283 0.352082234 0.031564187 0.416908008 0.461716021 0.341579506 0.449152351 0.301824358 0.284794143 0.030936462 0.414725859
# Graph Descriptor
# 229
# 4
# 0 10 10 10 
# 10
# 0 53 0
# 0 76 0
# 0 0 1
# 0 0 2
# 1 5 1
# 1 24 1
# 2 5 2
# 2 0 3
# 3 5 3
# 3 43 3