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166-2_2_34227 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_34227

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

0.047

UC volume (Å³)

384602.617

avg. TD₁₀

109

Lattice Parameters

232.984

119.986

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_34227_bgbmin.cif
# energy = 0.905393
#FD = 0.05 T-atoms/1000 Angstroms^3

_cell_length_a           232.9838
_cell_length_b           232.9838
_cell_length_c           232.9838
_cell_angle_alpha        119.9864
_cell_angle_beta         119.9864
_cell_angle_gamma        119.9864
_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 0.12122 0.11356 0.10574
O O_11_1 0.98903 0.01097 0.00000
O O_11_2 0.15360 0.15360 0.13945
O O_11_3 0.09253 0.08382 0.08382
O O_12_1 0.34913 0.33817 0.33095
Si Si2 0.50703 0.50000 0.49297
O O_22_1 0.43679 0.43679 0.42754

_iza_sc_Energy_eV_TO2 = 0.905393

_iza_sc_FrameworkDensity = 0.046817

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0

#MMJT_TO_anneal_parms 16 232.983812814 2.094157893 0.121220090 0.113562579 0.105744680 0.492973646 0.010974530 0.153604139 0.139447847 0.092533087 0.083818576 0.349131678 0.338169475 0.330948367 0.436789770 0.427543552 0.905393344
# Graph Descriptor
# 166-2
# 2
# 0 2 
# 5
# 0 23 0
# 0 79 0
# 0 85 0
# 0 0 1
# 1 60 1