Viewer

166_5_89729662 Dupes Run TOTOPOL

Structure Data

Name

166_5_89729662

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

2.604

UC volume (Å³)

62200.314

avg. TD₁₀

106

Lattice Parameters

67.741

15.652

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 4 8 6 12 9 16 14 18 22 24 30 40 38 50
VS T1	3.3.3.28_{512}.3.28_{512}
CS T2	1 4 5 7 9 11 13 14 16 18 20 26 30 40 45 46
VS T2	3.28_{512}.3.28_{512}.3.28_{2048}
CS T3	1 4 4 4 3 8 6 12 14 18 22 24 30 32 32 42
VS T3	3.3.3.28_{512}.3.28_{512}
CS T4	1 4 4 3 4 4 8 10 14 18 22 26 28 32 32 32
VS T4	3.4.3.28_{512}.3.28_{512}
CS T5	1 4 4 4 8 5 12 10 16 18 20 26 28 34 42 36
VS T5	3.3.28_{512}.28_{512}.28_{512}.28_{512}

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 1.014

data_166_5_89729662_bgbmin.cif
# energy = 0.699371
#FD = 2.60 T-atoms/1000 Angstroms^3

_cell_length_a           67.7410
_cell_length_b           67.7410
_cell_length_c           15.6516
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33211 0.31545 0.07749
O O_11_1 0.33098 0.33098 0.00000
O O_11_2 0.33333 0.32843 0.16667
O O_12_1 0.30840 0.28880 0.07532
O O_12_2 0.31021 0.29181 0.25269
Si Si2 0.30804 0.27683 0.16660
O O_22_1 0.33333 0.28843 0.16667
O O_25_1 0.30983 0.25361 0.17916
Si Si3 0.35667 0.20060 0.12795
O O_33_1 0.33333 0.18393 0.16667
O O_33_2 0.36855 0.18428 0.11316
O O_34_1 0.34625 0.20782 0.04395
O O_34_2 0.30172 0.18746 0.12399
Si Si4 0.32375 0.21042 0.08013
O O_44_1 0.33333 0.22037 0.16667
O O_45_1 0.32652 0.23590 0.07906
Si Si5 0.33333 0.25212 0.16667

_iza_sc_Energy_eV_TO2 = 0.699371

_iza_sc_FrameworkDensity = 2.604492

_iza_sc_avgTD10 = 104.667

loop_
_iza_sc_CoordinationSequence
1 4 5 7 9 11 13 14 16 18 20 26 30 40 45 46 
1 4 4 8 6 12 9 16 14 18 22 24 30 40 38 50 
1 4 4 3 4 4 8 10 14 18 22 26 28 32 32 32 
1 4 4 4 3 8 6 12 14 18 22 24 30 32 32 42 
1 4 4 4 8 5 12 10 16 18 20 26 28 34 42 36

loop_
_iza_sc_VertexSymbols
3.28_{512}.3.28_{512}.3.28_{2048}
3.3.3.28_{512}.3.28_{512}
3.4.3.28_{512}.3.28_{512}
3.3.3.28_{512}.3.28_{512}
3.3.28_{512}.28_{512}.28_{512}.28_{512}

#MMJT_TO_anneal_parms 40 67.741045541 15.651559647 0.332109957 0.315445130 0.077485284 0.308041825 0.276832987 0.166602248 0.356665840 0.200600492 0.127953977 0.323750738 0.210424697 0.080127142 0.252115173 0.330976544 0.328425716 0.308401790 0.288797019 0.075322815 0.310209255 0.291814896 0.252692850 0.288429548 0.309832516 0.253611915 0.179157020 0.183928269 0.184275485 0.113163638 0.346245713 0.207820599 0.043947726 0.301718618 0.187455432 0.123986485 0.220365559 0.326517455 0.235900088 0.079063495 0.699370636
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 12
# 0 7 0
# 0 20 0
# 0 0 1
# 0 20 1
# 1 20 1
# 1 0 4
# 2 20 2
# 2 37 2
# 2 0 3
# 2 20 3
# 3 20 3
# 3 0 4