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166-2_2_22063 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_22063

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

29.636

UC volume (Å³)

809.810

avg. TD₁₀

865

Lattice Parameters

9.541

101.317

Topological Data

CS and VS

CS T1	1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529
VS T1	4.8.4.8.4.8_{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_22063_bgbmin.cif
# energy = 0.997488
#FD = 29.64 T-atoms/1000 Angstroms^3

_cell_length_a           9.5410
_cell_length_b           9.5410
_cell_length_c           9.5410
_cell_angle_alpha        101.3167
_cell_angle_beta         101.3167
_cell_angle_gamma        101.3167
_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 0.63679 0.36736 0.17359
O O_11_1 0.67618 0.50000 0.32382
O O_11_2 0.60023 0.39977 0.00000
O O_11_3 0.55501 0.21039 0.21039
O O_12_1 0.80067 0.63389 0.19933
Si Si2 0.87538 0.67004 0.08479
O O_22_1 0.91689 0.50000 0.08311
O O_22_2 0.81610 0.18390 0.00000
O O_22_3 0.72497 0.72497 0.00021

_iza_sc_Energy_eV_TO2 = 0.997488

_iza_sc_FrameworkDensity = 29.636206

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 19 9.541040470 1.768310032 0.636793625 0.367356572 0.173594759 0.875379886 0.670040361 0.084789268 0.323822518 0.399765921 0.555008807 0.210387101 0.800671323 0.633890023 0.199328432 0.083107557 0.183895496 0.724967691 0.000211955 0.997488301
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 7
# 0 29 0
# 0 34 0
# 0 85 0
# 0 29 1
# 1 29 1
# 1 47 1
# 1 79 1