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167-2_1_1707 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1707

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

4.00

FD (T/1000 Å³)

33.333

UC volume (Å³)

360.003

avg. TD₁₀

1066

Lattice Parameters

8.678

115.171

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

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_1707_bgbmin.cif
# energy = 3.999373
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.6780
_cell_length_b           8.6780
_cell_length_c           8.6780
_cell_angle_alpha        115.1705
_cell_angle_beta         115.1705
_cell_angle_gamma        115.1705
_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 1.10561 0.53718 0.39439
O O_11_1 0.85037 0.64963 0.25000
O O_11_2 1.00000 1.00000 0.50000
O O_11_3 0.72321 0.47079 0.39303

_iza_sc_Energy_eV_TO2 = 3.999373

_iza_sc_FrameworkDensity = 33.333253

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 9 8.677996576 2.010105137 1.105610994 0.537179502 0.394388804 0.649628985 0.723212625 0.470794415 0.393032997 3.999373093
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 47 0
# 0 49 0
# 0 55 0