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213_2_206368 Dupes Run TOTOPOL

Structure Data

Name

213_2_206368

Type Code

n/a

Spacegroup

213

P 41 3 2

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

19.969

UC volume (Å³)

2403.681

avg. TD₁₀

415

Lattice Parameters

13.396

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240
VS T1	3.6_{2}.4.6_{2}.4.20_{131}

Topological Spheres data

D_i	D_f	D_sf
5.24	4.98	4.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_213_2_206368_bgbmin.cif
# energy = 0.475536
#FD = 19.97 T-atoms/1000 Angstroms^3

_cell_length_a           13.3955
_cell_length_b           13.3955
_cell_length_c           13.3955
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 3 2'
_symmetry_Int_Tables_number 213

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23532 0.40132 0.28715
O O_11_1 0.30370 0.35036 0.19665
O O_11_2 0.29772 0.45228 0.37500
O O_12_1 0.16058 0.50000 0.25004
Si Si2 0.23532 0.59864 0.21289
O O_22_1 0.44630 0.44656 0.10029
O O_22_2 0.29771 0.54771 0.12500

_iza_sc_Energy_eV_TO2 = 0.475536

_iza_sc_FrameworkDensity = 19.969264

_iza_sc_avgTD10 = 414.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240 
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.20_{131}
3.6_{2}.4.6_{2}.4.20_{131}

#MMJT_TO_anneal_parms 18 13.395524576 0.235318269 0.401315663 0.287148880 0.235320818 0.598637716 0.212885869 0.303702937 0.350361707 0.196651404 0.452281734 0.160579368 0.500002986 0.250039489 0.446301720 0.446557479 0.100293050 0.547709488 0.475535586
# Graph Descriptor
# 213
# 2
# 0 0 
# 5
# 0 7 0
# 0 26 0
# 0 0 1
# 1 12 1
# 1 25 1