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146-2_2_205871 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_205871

Type Code

cri

Spacegroup

146

R 3

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

33.333

UC volume (Å³)

59.998

avg. TD₁₀

982

Lattice Parameters

3.918

87.553

Topological Data

CS and VS

CS T1	1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{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_205871_bgbmin.cif
# energy = 0.676385
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.9183
_cell_length_b           3.9183
_cell_length_c           3.9183
_cell_angle_alpha        87.5529
_cell_angle_beta         87.5529
_cell_angle_gamma        87.5529
_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 0.67117 0.67117 0.67117
O O_12_1 0.41255 0.41255 0.41255
O O_12_2 0.91256 0.91259 0.41260
Si Si2 0.15396 0.15396 0.15396

_iza_sc_Energy_eV_TO2 = 0.676385

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 8 3.918345203 1.528087132 0.671166726 0.153957779 0.412550971 0.912563871 0.912594802 0.412598754 0.676385388
# Graph Descriptor
# 146-2
# 2
# 1 1 
# 2
# 0 0 1
# 0 4 1