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166-2_2_21294 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_21294

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

19.156

UC volume (Å³)

1252.860

avg. TD₁₀

895

Lattice Parameters

12.541

113.362

Topological Data

CS and VS

CS T1	1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515
VS T1	4.6_{2}.6.6_{2}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
5.69	5.10	1.60

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_21294_bgbmin.cif
# energy = 0.181210
#FD = 19.16 T-atoms/1000 Angstroms^3

_cell_length_a           12.5406
_cell_length_b           12.5406
_cell_length_c           12.5406
_cell_angle_alpha        113.3623
_cell_angle_beta         113.3623
_cell_angle_gamma        113.3623
_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 0.91917 0.36597 0.06223
O O_11_1 0.93510 0.50000 0.06490
O O_11_2 0.75223 0.24777 0.00000
O O_11_3 0.70337 0.02667 0.02667
O O_12_1 0.77190 0.58091 0.00002
Si Si2 0.55699 0.41489 0.11585
O O_22_1 0.73001 0.50000 0.26999
O O_22_2 0.56573 0.43427 0.00000
O O_22_3 0.49726 0.49726 0.17507

_iza_sc_Energy_eV_TO2 = 0.181210

_iza_sc_FrameworkDensity = 19.156025

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 19 12.540624170 1.978544896 0.919173318 0.365974546 0.062230095 0.556985206 0.414886982 0.115853066 0.064903199 0.247770133 0.703366934 0.026674211 0.771899555 0.580911160 0.000023541 0.269988409 0.434268946 0.497256899 0.175065637 0.181210122
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 7
# 0 29 0
# 0 34 0
# 0 75 0
# 0 10 1
# 1 29 1
# 1 34 1
# 1 79 1