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155-2_1_1660 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1660

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

3.67

FD (T/1000 Å³)

10.749

UC volume (Å³)

279.089

avg. TD₁₀

Lattice Parameters

11.652

119.539

Topological Data

CS and VS

CS T1	1 4 8 8 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	4.4.4.4.6_{4}.6_{4}

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_155-2_1_1660_bgbmin.cif
# energy = 3.674243
#FD = 10.75 T-atoms/1000 Angstroms^3

_cell_length_a           11.6520
_cell_length_b           11.6520
_cell_length_c           11.6520
_cell_angle_alpha        119.5392
_cell_angle_beta         119.5392
_cell_angle_gamma        119.5392
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.50000 0.56843 0.43157
O O_11_1 0.92911 0.07089 0.00000
O O_11_2 0.12441 0.87559 0.00000

_iza_sc_Energy_eV_TO2 = 3.674243

_iza_sc_FrameworkDensity = 10.749435

_iza_sc_avgTD10 = 63.000

loop_
_iza_sc_CoordinationSequence
1 4 8 8 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4.4.6_{4}.6_{4}

#MMJT_TO_anneal_parms 5 11.651986779 2.086352853 0.431574032 0.070890121 0.875587060 3.674242942
# Graph Descriptor
# 155-2
# 1
# 4 
# 2
# 0 33 0
# 0 55 0