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166-2_2_35058 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_35058

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

27.337

UC volume (Å³)

658.440

avg. TD₁₀

851

Lattice Parameters

9.547

109.926

Topological Data

CS and VS

CS T1	1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486
VS T1	4.6.6.6_{3}.6_{2}.6_{3}
CS T2	1 4 10 21 36 55 78 108 144 176 210 263 324 365 408 488
VS T2	4.4.6.6.6.6_{2}

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_35058_bgbmin.cif
# energy = 0.097603
#FD = 27.34 T-atoms/1000 Angstroms^3

_cell_length_a           9.5475
_cell_length_b           9.5475
_cell_length_c           9.5475
_cell_angle_alpha        109.9258
_cell_angle_beta         109.9258
_cell_angle_gamma        109.9258
_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 0.80583 0.62511 0.00000
O O_11_1 0.37571 0.03561 0.03561
O O_11_2 0.78856 0.78856 0.00000
O O_12_1 0.82021 0.63210 0.17342
O O_12_2 0.55310 0.37792 0.15392
Si Si2 0.76061 0.50000 0.23939

_iza_sc_Energy_eV_TO2 = 0.097603

_iza_sc_FrameworkDensity = 27.337428

_iza_sc_avgTD10 = 849.667

loop_
_iza_sc_CoordinationSequence
1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486 
1 4 10 21 36 55 78 108 144 176 210 263 324 365 408 488

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{3}
4.4.6.6.6.6_{2}

#MMJT_TO_anneal_parms 16 9.547487884 1.918567132 0.805833264 0.625106561 0.000000036 0.239386863 0.375705510 0.035606916 0.788559307 0.000000073 0.820213191 0.632095479 0.173423108 0.553103627 0.377916726 0.153917260 0.097602896
# Graph Descriptor
# 166-2
# 2
# 0 2 
# 4
# 0 75 0
# 0 79 0
# 0 0 1
# 0 16 1