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146-2_2_63773 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_63773

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.82

FD (T/1000 Å³)

22.318

UC volume (Å³)

268.836

avg. TD₁₀

731

Lattice Parameters

6.764

71.167

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

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_146-2_2_63773_bgbmin.cif
# energy = 0.821628
#FD = 22.32 T-atoms/1000 Angstroms^3

_cell_length_a           6.7640
_cell_length_b           6.7640
_cell_length_c           6.7640
_cell_angle_alpha        71.1673
_cell_angle_beta         71.1673
_cell_angle_gamma        71.1673
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_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 0.80510 0.52874 0.36950
O O_11_1 0.62031 0.75871 0.39176
O O_12_1 0.61630 0.20940 0.02563
O O_12_2 0.31171 0.79365 0.31171
Si Si2 0.25084 0.61249 0.25080
O O_22_1 0.47121 0.47383 0.15664

_iza_sc_Energy_eV_TO2 = 0.821628

_iza_sc_FrameworkDensity = 22.318324

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 6.764011516 1.242103123 0.805095338 0.528743329 0.369498311 0.250840666 0.612491865 0.250797254 0.620308678 0.758713284 0.391764065 0.616295244 0.209396137 0.025627121 0.311712098 0.793648049 0.311705223 0.471212284 0.473825428 0.156640859 0.821627769
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 7 1
# 0 33 1
# 1 17 1