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161-2_2_140140 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_140140

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

17.331

UC volume (Å³)

692.404

avg. TD₁₀

795

Lattice Parameters

9.252

71.624

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

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_161-2_2_140140_bgbmin.cif
# energy = 0.710860
#FD = 17.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.2517
_cell_length_b           9.2517
_cell_length_c           9.2517
_cell_angle_alpha        71.6245
_cell_angle_beta         71.6245
_cell_angle_gamma        71.6245
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_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 0.74742 0.74724 0.00052
O O_11_1 0.37962 0.37387 0.14379
O O_12_1 0.52231 0.41704 0.24945
O O_12_2 0.65638 0.65001 0.16115
Si Si2 0.80626 0.05265 0.05247
O O_22_1 0.65840 0.42147 0.41516

_iza_sc_Energy_eV_TO2 = 0.710860

_iza_sc_FrameworkDensity = 17.330903

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 9.251704753 1.250082906 0.747415247 0.747242887 0.000520929 0.806259852 0.052654699 0.052466445 0.379619380 0.373870390 0.143786021 0.522307098 0.417039898 0.249453308 0.656378389 0.650012542 0.161147114 0.658399683 0.421470107 0.415155261 0.710859545
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 19 0
# 0 3 1
# 0 38 1
# 1 22 1