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167-2_1_1154 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1154

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

36.655

UC volume (Å³)

327.379

avg. TD₁₀

1447

Lattice Parameters

13.976

21.710

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_1154_bgbmin.cif
# energy = 0.009613
#FD = 36.65 T-atoms/1000 Angstroms^3

_cell_length_a           13.9760
_cell_length_b           13.9760
_cell_length_c           13.9760
_cell_angle_alpha        21.7105
_cell_angle_beta         21.7105
_cell_angle_gamma        21.7105
_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 0.69821 0.30488 0.26245
O O_11_1 0.93245 0.75000 0.56755
O O_11_2 1.23921 0.75000 0.26079
O O_11_3 1.06403 0.86489 0.33269

_iza_sc_Energy_eV_TO2 = 0.009613

_iza_sc_FrameworkDensity = 36.654965

_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 13.975964077 0.378919856 0.698208011 0.304883133 0.262454542 0.567550311 0.260785815 1.064027299 0.864885272 0.332693708 0.009613230
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 31 0
# 0 40 0
# 0 67 0