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166-2_2_34494 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_34494

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

13.589

UC volume (Å³)

1324.572

avg. TD₁₀

222

Lattice Parameters

11.734

67.473

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.4.4.0.0

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 1.009

data_166-2_2_34494_bgbmin.cif
# energy = 0.513531
#FD = 13.59 T-atoms/1000 Angstroms^3

_cell_length_a           11.7341
_cell_length_b           11.7341
_cell_length_c           11.7341
_cell_angle_alpha        67.4730
_cell_angle_beta         67.4730
_cell_angle_gamma        67.4730
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_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 0.80413 0.58172 0.01481
O O_11_1 0.90839 0.50000 0.09161
O O_11_2 0.44938 0.12784 0.12784
O O_11_3 0.73698 0.73698 0.00604
O O_12_1 0.71367 0.50496 0.13648
Si Si2 0.72405 0.50000 0.27595
O O_22_1 0.62282 0.62282 0.31990

_iza_sc_Energy_eV_TO2 = 0.513531

_iza_sc_FrameworkDensity = 13.589436

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.6.4.4.0.0

#MMJT_TO_anneal_parms 16 11.734057065 1.177626846 0.804125726 0.581720899 0.014807299 0.275946840 0.091614467 0.449379365 0.127841281 0.736983567 0.006038578 0.713673651 0.504955384 0.136475773 0.622821904 0.319898274 0.513530807
# Graph Descriptor
# 166-2
# 2
# 0 2 
# 5
# 0 29 0
# 0 75 0
# 0 79 0
# 0 0 1
# 1 60 1