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155-2_1_1646 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1646

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

3.06

FD (T/1000 Å³)

130.406

UC volume (Å³)

2.616

avg. TD₁₀

Lattice Parameters

7.888

4.499

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_1646_bgbmin.cif
# energy = 3.055586
#FD = 130.41 T-atoms/1000 Angstroms^3

_cell_length_a           7.8882
_cell_length_b           7.8882
_cell_length_c           7.8882
_cell_angle_alpha        4.4986
_cell_angle_beta         4.4986
_cell_angle_gamma        4.4986
_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 0.61650 0.38350
O O_11_1 0.60966 0.50000 0.39034
O O_11_2 0.80563 0.19437 0.00000

_iza_sc_Energy_eV_TO2 = 3.055586

_iza_sc_FrameworkDensity = 130.405869

_iza_sc_avgTD10 = 59.000

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

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

#MMJT_TO_anneal_parms 5 7.888154020 0.078515925 0.383497631 0.390336780 0.194369558 3.055585601
# Graph Descriptor
# 155-2
# 1
# 4 
# 2
# 0 9 0
# 0 45 0