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166-2_2_11042 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_11042

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

0.143

UC volume (Å³)

167327.332

avg. TD₁₀

180

Lattice Parameters

186.133

119.990

Topological Data

CS and VS

CS T1	1 4 6 12 16 20 23 24 24 24 24 24 24 24 24 24
VS T1	3.8.3.8.3.12
CS T2	1 4 6 12 16 20 24 24 25 24 24 24 24 24 24 24
VS T2	3.8.3.8.3.0

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 1.009

data_166-2_2_11042_bgbmin.cif
# energy = 0.288766
#FD = 0.14 T-atoms/1000 Angstroms^3

_cell_length_a           186.1332
_cell_length_b           186.1332
_cell_length_c           186.1332
_cell_angle_alpha        119.9901
_cell_angle_beta         119.9901
_cell_angle_gamma        119.9901
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26789 0.24486 0.22133
O O_11_1 0.97407 0.02593 0.00000
O O_11_2 0.52613 0.50000 0.47387
O O_12_1 0.34502 0.31740 0.30341
O O_12_2 0.28122 0.26821 0.24145
Si Si2 0.51191 0.48745 0.47756
O O_22_1 0.51425 0.50000 0.48575
O O_22_2 0.47252 0.44343 0.44343

_iza_sc_Energy_eV_TO2 = 0.288766

_iza_sc_FrameworkDensity = 0.143232

_iza_sc_avgTD10 = 179.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 16 20 24 24 25 24 24 24 24 24 24 24 
1 4 6 12 16 20 23 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
3.8.3.8.3.0
3.8.3.8.3.12

#MMJT_TO_anneal_parms 19 186.133166369 2.094221833 0.267893254 0.244855930 0.221331377 0.511914503 0.487447313 0.477559489 0.025926665 0.473870102 0.345016858 0.317403376 0.303412314 0.281220987 0.268213027 0.241448780 0.485750709 0.472520186 0.443426969 0.288766425
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 6
# 0 23 0
# 0 29 0
# 0 0 1
# 0 29 1
# 1 29 1
# 1 85 1