Viewer

166_4_467863 Dupes Run TOTOPOL

Structure Data

Name

166_4_467863

Type Code

SAT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

21.167

UC volume (Å³)

6803.098

avg. TD₁₀

764

Lattice Parameters

12.684

48.827

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435
VS T1	4.6.4.8.6.6
CS T2	1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444
VS T2	4.4.4.6.6.8

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_4_467863_bgbmin.cif
# energy = 0.793933
#FD = 21.17 T-atoms/1000 Angstroms^3

_cell_length_a           12.6840
_cell_length_b           12.6840
_cell_length_c           48.8274
_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 0.42767 0.32920 0.00000
O O_11_1 0.28679 0.28679 0.00000
O O_11_2 0.55052 0.44948 0.00952
O O_11_3 0.46094 0.23047 -0.00376
O O_12_1 0.35564 0.40513 0.03300
Si Si2 0.41606 0.34073 0.05424
O O_22_1 0.56203 0.43797 0.05982
O O_22_2 0.39371 0.19685 0.04785
O O_23_1 0.35762 0.33737 0.08410
Si Si3 0.41091 0.32686 0.11367
O O_33_1 0.53222 0.46778 0.12139
O O_33_2 0.45798 0.22899 0.10728
O O_34_1 0.38120 0.30840 0.19905
Si Si4 0.43372 0.33874 0.16667
O O_44_1 0.33333 0.37878 0.16667
O O_44_2 0.56410 0.43590 0.17312
O O_44_3 0.43709 0.21854 0.15782

_iza_sc_Energy_eV_TO2 = 0.793933

_iza_sc_FrameworkDensity = 21.166776

_iza_sc_avgTD10 = 763.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444 
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.6
4.4.4.6.6.8
4.4.4.6.6.8
4.6.4.8.6.6

#MMJT_TO_anneal_parms 41 12.684021926 48.827352703 0.427674897 0.329202287 0.000000304 0.416060465 0.340725693 0.054243186 0.410908396 0.326855609 0.113665160 0.433718306 0.338739251 0.166666587 0.286788534 0.449482733 0.009520677 0.230469803 -0.003756440 0.355642342 0.405125630 0.033000280 0.437965577 0.059824817 0.196854346 0.047845178 0.357621556 0.337369678 0.084098704 0.467776232 0.121386344 0.228989491 0.107279515 0.381197377 0.308395018 0.199046360 0.378775521 0.435897289 0.173122221 0.218544488 0.157822256 0.793932826
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 13
# 0 7 0
# 0 34 0
# 0 37 0
# 0 7 1
# 1 34 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 37 2
# 2 20 3
# 3 20 3
# 3 34 3
# 3 37 3