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161-2_2_231312 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_231312

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

23.595

UC volume (Å³)

508.584

avg. TD₁₀

1066

Lattice Parameters

8.528

107.550

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
4.15	2.31	1.42

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_161-2_2_231312_bgbmin.cif
# energy = 0.189153
#FD = 23.59 T-atoms/1000 Angstroms^3

_cell_length_a           8.5281
_cell_length_b           8.5281
_cell_length_c           8.5281
_cell_angle_alpha        107.5504
_cell_angle_beta         107.5504
_cell_angle_gamma        107.5504
_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 0.91778 0.90224 0.29343
O O_12_1 0.81641 0.75574 0.33866
O O_12_2 0.66258 0.44057 0.26408
O O_12_3 0.56814 0.55997 0.00016
O O_12_4 0.99994 0.80566 0.16495
Si Si2 0.62607 0.59898 0.21796

_iza_sc_Energy_eV_TO2 = 0.189153

_iza_sc_FrameworkDensity = 23.594981

_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 8.528093143 1.877108156 0.917778066 0.902238931 0.293430682 0.626073650 0.598981831 0.217960089 0.816414374 0.755740044 0.338658233 0.662579604 0.440573397 0.264082953 0.568142867 0.559971209 0.000162475 0.999941130 0.805662829 0.164947478 0.189153042
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 38 1
# 0 41 1
# 0 48 1