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167-2_1_1289 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1289

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

613.120

UC volume (Å³)

19.572

avg. TD₁₀

1447

Lattice Parameters

17.661

3.672

Topological Data

CS and VS

CS T1	1 4 10 21 40 74 118 176 247 330 425 532 651 782 925 1080
VS T1	4.6.4.6.6.12_{28}

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_1289_bgbmin.cif
# energy = 0.013855
#FD = 613.12 T-atoms/1000 Angstroms^3

_cell_length_a           17.6608
_cell_length_b           17.6608
_cell_length_c           17.6608
_cell_angle_alpha        3.6718
_cell_angle_beta         3.6718
_cell_angle_gamma        3.6718
_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 1.17752 0.66895 0.26821
O O_11_1 0.95481 0.54519 0.25000
O O_11_2 1.01362 0.75000 0.48638
O O_11_3 0.79835 0.56184 0.55175

_iza_sc_Energy_eV_TO2 = 0.013855

_iza_sc_FrameworkDensity = 613.120407

_iza_sc_avgTD10 = 1446.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 74 118 176 247 330 425 532 651 782 925 1080

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{28}

#MMJT_TO_anneal_parms 10 17.660755644 0.064085755 1.177515174 0.668948622 0.268210186 0.545193673 0.486376084 0.798351441 0.561839304 0.551748631 0.013854703
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 40 0
# 0 67 0