Viewer

166_5_64359817 Dupes Run TOTOPOL

Structure Data

Name

166_5_64359817

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

25.297

UC volume (Å³)

7115.376

avg. TD₁₀

1081

Lattice Parameters

22.069

16.870

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 63 91 130 180 231 286 349 418 498 588 671
VS T1	4.5.4.6_{2}.8.10
CS T2	1 4 11 24 43 68 100 140 191 247 303 361 428 512 605 698
VS T2	4.6.5.6.6.6
CS T3	1 4 11 22 39 64 95 134 178 230 295 364 433 505 582 668
VS T3	4.5.6.6.6.6_{2}
CS T4	1 4 12 23 38 64 95 138 180 228 289 359 434 506 583 670
VS T4	5.6.5.6.6.6_{2}
CS T5	1 4 10 23 41 62 95 135 180 230 286 358 438 514 584 667
VS T5	4.6.4.6_{2}.6.6

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_64359817_bgbmin.cif
# energy = 0.189419
#FD = 25.30 T-atoms/1000 Angstroms^3

_cell_length_a           22.0686
_cell_length_b           22.0686
_cell_length_c           16.8701
_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 0.37714 0.44513 0.03711
O O_11_1 0.44151 0.44151 0.00000
O O_12_1 0.30755 0.37615 0.00793
O O_13_1 0.50849 0.37078 0.00281
O O_14_1 0.39685 0.45059 0.13325
Si Si2 0.22542 0.32467 0.00000
O O_22_1 0.18310 0.36620 -0.01595
O O_24_1 0.20679 0.29198 0.07896
O O_25_1 0.26125 0.20154 0.06485
Si Si3 0.53815 0.33297 0.06236
O O_33_1 0.62231 0.37769 0.06169
O O_33_2 0.51494 0.25747 0.02550
O O_35_1 0.51101 0.32206 0.15544
Si Si4 0.21938 0.30556 0.16667
O O_44_1 0.13933 0.27866 0.20182
O O_45_1 0.25848 0.25994 0.20031
Si Si5 0.23864 0.18472 0.15831
O O_55_1 0.26823 0.13412 0.19540

_iza_sc_Energy_eV_TO2 = 0.189419

_iza_sc_FrameworkDensity = 25.297261

_iza_sc_avgTD10 = 1080.000

loop_
_iza_sc_CoordinationSequence
1 4 12 23 38 64 95 138 180 228 289 359 434 506 583 670 
1 4 10 23 41 62 95 135 180 230 286 358 438 514 584 667 
1 4 11 24 43 68 100 140 191 247 303 361 428 512 605 698 
1 4 11 22 39 64 95 134 178 230 295 364 433 505 582 668 
1 4 10 21 39 63 91 130 180 231 286 349 418 498 588 671

loop_
_iza_sc_VertexSymbols
5.6.5.6.6.6_{2}
4.6.4.6_{2}.6.6
4.6.5.6.6.6
4.5.6.6.6.6_{2}
4.5.4.6_{2}.8.10

#MMJT_TO_anneal_parms 49 22.068637245 16.870087531 0.377143910 0.445131751 0.037112869 0.225415327 0.324668218 0.000000595 0.538150432 0.332966808 0.062355184 0.219383568 0.305562761 0.166666244 0.238640737 0.184720469 0.158306436 0.441505283 0.307548660 0.376153305 0.007928494 0.508489110 0.370783370 0.002806199 0.396851979 0.450589026 0.133254417 0.366196897 -0.015946147 0.206794045 0.291979553 0.078960867 0.261245725 0.201538942 0.064849087 0.377694404 0.061690355 0.257468391 0.025501929 0.511014048 0.322058086 0.155443883 0.278656265 0.201823819 0.258484084 0.259937427 0.200309535 0.134116871 0.195402182 0.189419030
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 13
# 0 7 0
# 0 0 1
# 0 7 2
# 0 20 3
# 1 35 1
# 1 0 3
# 1 7 4
# 2 34 2
# 2 37 2
# 2 20 4
# 3 35 3
# 3 0 4
# 4 37 4