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166-2_2_36926 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_36926

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

20.061

UC volume (Å³)

598.175

avg. TD₁₀

1066

Lattice Parameters

8.932

106.705

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.61	2.56	1.87

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_36926_bgbmin.cif
# energy = 0.335465
#FD = 20.06 T-atoms/1000 Angstroms^3

_cell_length_a           8.9320
_cell_length_b           8.9320
_cell_length_c           8.9320
_cell_angle_alpha        106.7048
_cell_angle_beta         106.7048
_cell_angle_gamma        106.7048
_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 0.65654 0.65654 0.03810
O O_11_1 0.50000 0.50000 0.00000
O O_12_1 0.74915 0.74915 0.25085
O O_12_2 0.43221 0.24876 0.06502
Si Si2 0.53630 0.15597 0.15597
O O_22_1 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.335465

_iza_sc_FrameworkDensity = 20.060935

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 11 8.932010242 1.862349790 0.656537958 0.038099392 0.536299970 0.155966508 0.749150146 0.250848295 0.432212965 0.248760070 0.065016682 0.335465181
# Graph Descriptor
# 166-2
# 2
# 11 12 
# 4
# 0 34 0
# 0 29 1
# 0 34 1
# 1 40 1