Viewer

146-2_2_170171 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_170171

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

23.414

UC volume (Å³)

256.263

avg. TD₁₀

1066

Lattice Parameters

7.957

115.937

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
3.80	1.57	1.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_170171_bgbmin.cif
# energy = 0.190872
#FD = 23.41 T-atoms/1000 Angstroms^3

_cell_length_a           7.9569
_cell_length_b           7.9569
_cell_length_c           7.9569
_cell_angle_alpha        115.9366
_cell_angle_beta         115.9366
_cell_angle_gamma        115.9366
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_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 0.99684 1.00000 0.39420
O O_12_1 0.70629 0.74067 0.28906
O O_12_2 0.30761 0.73250 0.24571
O O_12_3 0.26765 0.95581 0.11077
O O_12_4 0.93293 0.37638 0.15686
Si Si2 0.37193 0.37818 0.00036

_iza_sc_Energy_eV_TO2 = 0.190872

_iza_sc_FrameworkDensity = 23.413692

_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 20 7.956878251 2.023475935 0.996841671 0.999998846 0.394200048 0.371927464 0.378183045 0.000362243 0.706287719 0.740668159 0.289060287 0.307610937 0.732499248 0.245707971 0.267654538 0.955813797 0.110768848 0.932927179 0.376377430 0.156856462 0.190872315
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 10 1
# 0 26 1
# 0 41 1