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151_2_3428906 Dupes Run TOTOPOL

Structure Data

Name

151_2_3428906

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.607

UC volume (Å³)

555.385

avg. TD₁₀

1053

Lattice Parameters

12.190

4.316

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611
VS T1	4.6.6.6_{2}.6_{3}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.00	4.89	1.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3428906_bgbmin.cif
# energy = 0.265810
#FD = 21.61 T-atoms/1000 Angstroms^3

_cell_length_a           12.1895
_cell_length_b           12.1895
_cell_length_c           4.3161
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42403 0.32543 0.20673
O O_11_1 0.55055 0.44945 0.33333
O O_11_2 0.45652 0.22826 1.00000
O O_12_1 0.33333 0.26573 0.50000
O O_12_2 0.33334 0.35881 -0.00002
Si Si2 0.24264 0.23474 0.79325
O O_22_1 0.11612 0.23224 0.66667
O O_22_2 0.21015 0.10507 1.00000

_iza_sc_Energy_eV_TO2 = 0.265810

_iza_sc_FrameworkDensity = 21.606743

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611 
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{2}
4.6.6.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 18 12.189523197 4.316063913 0.424025596 0.325434728 0.206730179 0.242635758 0.234736079 0.793252761 0.449452168 0.228260042 0.333326902 0.265726339 0.499995033 0.333337023 0.358810751 -0.000020392 0.232242771 0.105074338 0.265809844
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 17 0
# 0 23 0
# 0 0 1
# 0 2 1
# 1 20 1
# 1 25 1