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146-2_2_168873 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_168873

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

31.189

UC volume (Å³)

192.379

avg. TD₁₀

1170

Lattice Parameters

5.780

87.155

Topological Data

CS and VS

CS T1	1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

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_146-2_2_168873_bgbmin.cif
# energy = 0.578955
#FD = 31.19 T-atoms/1000 Angstroms^3

_cell_length_a           5.7797
_cell_length_b           5.7797
_cell_length_c           5.7797
_cell_angle_alpha        87.1547
_cell_angle_beta         87.1547
_cell_angle_gamma        87.1547
_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 0.53158 0.88137 0.12466
O O_12_1 0.61765 0.60578 0.19826
O O_12_2 0.11289 0.69354 0.10825
O O_12_3 0.36863 0.94900 0.35392
O O_12_4 0.86700 0.85328 0.44875
Si Si2 0.62524 0.37996 0.03091

_iza_sc_Energy_eV_TO2 = 0.578955

_iza_sc_FrameworkDensity = 31.188525

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676 
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 20 5.779692122 1.521135821 0.531583074 0.881370260 0.124662883 0.625236127 0.379955348 0.030911378 0.617650868 0.605776981 0.198262384 0.112888121 0.693539683 0.108253363 0.368632908 0.948997213 0.353918079 0.866995166 0.853282943 0.448749546 0.578955018
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 3 1
# 0 35 1
# 0 37 1