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167-2_1_1744 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1744

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

2.32

FD (T/1000 Å³)

33.333

UC volume (Å³)

179.997

avg. TD₁₀

1422

Lattice Parameters

5.717

98.520

Topological Data

CS and VS

CS T1	1 4 12 26 50 86 128 182 240 310 382 470 558 662 766 886
VS T1	5.5.5.5.5.9

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 1.007

data_167-2_1_1744_bgbmin.cif
# energy = 2.318346
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.7173
_cell_length_b           5.7173
_cell_length_c           5.7173
_cell_angle_alpha        98.5196
_cell_angle_beta         98.5196
_cell_angle_gamma        98.5196
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 1.09187 0.75000 0.40813
O O_11_1 0.82105 0.67895 0.25000
O O_11_2 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 2.318346

_iza_sc_FrameworkDensity = 33.333303

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 86 128 182 240 310 382 470 558 662 766 886

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.9

#MMJT_TO_anneal_parms 4 5.717331454 1.719492071 0.408133905 0.678946136 2.318346483
# Graph Descriptor
# 167-2
# 1
# 2 
# 2
# 0 10 0
# 0 49 0