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229_5_10001886 Dupes Run TOTOPOL

Structure Data

Name

229_5_10001886

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

2.216

UC volume (Å³)

102886.782

avg. TD₁₀

Lattice Parameters

46.858

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 9 6 9 12 9 6 10 22 33 30 21 24
VS T1	3.4.0.0.0.0
CS T2	1 4 8 4 2 4 10 20 16 8 10 20 16 8 10 24
VS T2	3.3.0.0.0.0
CS T3	1 4 6 6 12 12 6 6 12 13 14 13 16 30 36 24
VS T3	3.3.4.0.4.0
CS T4	1 4 5 4 9 12 9 6 10 20 16 8 10 22 33 30
VS T4	3.3.4.4.4.0
CS T5	1 4 6 5 4 6 12 13 14 13 14 13 14 13 16 30
VS T5	3.3.4.0.4.0

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 1.014

data_229_5_10001886_bgbmin.cif
# energy = 0.717473
#FD = 2.22 T-atoms/1000 Angstroms^3

_cell_length_a           46.8583
_cell_length_b           46.8583
_cell_length_c           46.8583
_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 0.46692 0.15195 0.02772
O O_11_1 0.45245 0.16465 0.00000
O O_11_2 0.47346 0.35387 0.00000
O O_13_1 0.45551 0.11757 0.02995
O O_14_1 0.47153 0.18004 0.04840
Si Si2 0.50000 0.04798 0.00000
O O_22_1 0.47206 0.47206 0.00000
O O_23_1 0.46931 0.06597 0.00000
Si Si3 0.46624 0.10095 0.00000
O O_33_1 0.50000 0.10136 0.00000
Si Si4 0.46512 0.30346 0.00000
O O_44_1 0.50000 0.30767 0.00000
O O_45_1 0.47016 0.26832 0.00000
Si Si5 0.50000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.717473

_iza_sc_FrameworkDensity = 2.216024

_iza_sc_avgTD10 = 92.895

loop_
_iza_sc_CoordinationSequence
1 4 5 4 9 12 9 6 10 20 16 8 10 22 33 30 
1 4 9 12 9 6 9 12 9 6 10 22 33 30 21 24 
1 4 6 6 12 12 6 6 12 13 14 13 16 30 36 24 
1 4 6 5 4 6 12 13 14 13 14 13 14 13 16 30 
1 4 8 4 2 4 10 20 16 8 10 20 16 8 10 24

loop_
_iza_sc_VertexSymbols
3.3.4.4.4.0
3.4.0.0.0.0
3.3.4.0.4.0
3.3.4.0.4.0
3.3.0.0.0.0

#MMJT_TO_anneal_parms 26 46.858330055 0.466919459 0.151951645 0.027720568 0.047975863 0.466241278 0.100953894 0.465124947 0.303463889 0.452454094 0.164647797 0.473458919 0.353869082 0.455506181 0.117574195 0.029954179 0.471528900 0.180038684 0.048404237 0.472064347 0.469306383 0.065972990 0.101359659 0.307672938 0.470159930 0.268320758 0.717473068
# Graph Descriptor
# 229
# 5
# 0 1 10 10 13 
# 9
# 0 53 0
# 0 57 0
# 0 0 2
# 0 48 3
# 1 32 1
# 1 0 2
# 2 5 2
# 3 5 3
# 3 0 4