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166-2_2_26648 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_26648

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

18.206

UC volume (Å³)

842.282

avg. TD₁₀

721

Lattice Parameters

43.018

6.343

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414
VS T1	4.6_{2}.4.6_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
4.22	0.12	0.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_26648_bgbmin.cif
# energy = 0.022088
#FD = 18.21 T-atoms/1000 Angstroms^3

_cell_length_a           43.0177
_cell_length_b           43.0177
_cell_length_c           43.0177
_cell_angle_alpha        6.3428
_cell_angle_beta         6.3428
_cell_angle_gamma        6.3428
_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 0.82337 0.41809 0.08108
O O_11_1 0.92835 0.50000 0.07165
O O_11_2 0.31002 0.01947 0.01947
O O_12_1 0.75875 0.35680 0.04612
O O_12_2 0.53007 0.36770 0.13326
Si Si2 0.75410 0.59858 0.11347
O O_22_1 0.79561 0.20439 0.00000
O O_22_2 0.66872 0.31080 0.31080

_iza_sc_Energy_eV_TO2 = 0.022088

_iza_sc_FrameworkDensity = 18.206452

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 20 43.017741177 0.110703292 0.823374465 0.418091926 0.081075338 0.754099192 0.598575201 0.113471283 0.071649905 0.310019977 0.019473346 0.758749572 0.356799738 0.046122987 0.530074566 0.367702030 0.133260146 0.204392207 0.668719691 0.310802289 0.022088264
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 6
# 0 29 0
# 0 75 0
# 0 29 1
# 0 34 1
# 1 47 1
# 1 85 1