Viewer

166-2_2_33440 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_33440

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.659

UC volume (Å³)

1895.915

avg. TD₁₀

243

Lattice Parameters

13.741

61.489

Topological Data

CS and VS

CS T1	1 4 8 12 16 21 27 32 36 40 45 51 56 60 64 69
VS T1	4.4.4.6.4.12

Topological Spheres data

D_i	D_f	D_sf
8.35	4.69	4.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_33440_bgbmin.cif
# energy = 0.014445
#FD = 12.66 T-atoms/1000 Angstroms^3

_cell_length_a           13.7410
_cell_length_b           13.7410
_cell_length_c           13.7410
_cell_angle_alpha        61.4889
_cell_angle_beta         61.4889
_cell_angle_gamma        61.4889
_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 0.78330 0.57350 0.00005
O O_11_1 0.41246 0.13573 0.13573
O O_11_2 0.64763 0.64763 0.00741
O O_12_1 0.82502 0.62224 0.05461
O O_12_2 0.79758 0.43579 0.07308
Si Si2 0.88012 0.66989 0.09643
O O_22_1 0.28914 0.01152 0.01152
O O_22_2 0.78002 0.78002 0.14042

_iza_sc_Energy_eV_TO2 = 0.014445

_iza_sc_FrameworkDensity = 12.658705

_iza_sc_avgTD10 = 242.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 21 27 32 36 40 45 51 56 60 64 69 
1 4 8 12 16 21 27 32 36 40 45 51 56 60 64 69

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.12
4.4.4.6.4.12

#MMJT_TO_anneal_parms 22 13.741030304 1.073184270 0.783303481 0.573502395 0.000047339 0.880124678 0.669891027 0.096431330 0.412458686 0.135733034 0.647632004 0.007412455 0.825024348 0.622235049 0.054607889 0.797578683 0.435789967 0.073084876 0.289141770 0.011523683 0.780021275 0.140418319 0.014444543
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 6
# 0 75 0
# 0 79 0
# 0 0 1
# 0 29 1
# 1 75 1
# 1 79 1