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166_5_84778879 Dupes Run TOTOPOL

Structure Data

Name

166_5_84778879

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

23.668

UC volume (Å³)

6844.664

avg. TD₁₀

1095

Lattice Parameters

20.248

19.278

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 25 47 76 113 151 198 256 314 380 453 535 625 713
VS T1	4.8_{3}.5.6.5.8
CS T2	1 4 11 22 38 62 94 136 179 230 293 360 429 506 600 692
VS T2	4.5_{2}.6.6.6.8_{2}
CS T3	1 4 10 20 39 68 99 134 178 232 298 366 434 514 601 693
VS T3	4.5.4.6.5.8
CS T4	1 4 9 18 33 54 85 127 179 228 274 331 411 505 596 688
VS T4	4.4.4.6.6.8
CS T5	1 4 12 25 42 64 104 139 190 238 306 366 438 527 614 703
VS T5	5_{2}.5_{2}.6.8_{2}.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
6.28	0.83	0.78

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_84778879_bgbmin.cif
# energy = 0.152798
#FD = 23.67 T-atoms/1000 Angstroms^3

_cell_length_a           20.2481
_cell_length_b           20.2481
_cell_length_c           19.2776
_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 0.33310 0.53057 0.08523
O O_11_1 0.33333 0.51196 0.16667
O O_11_2 0.37849 0.62151 0.07385
O O_11_3 0.24751 0.49502 0.05889
O O_12_1 0.49397 0.37053 -0.03661
Si Si2 0.48333 0.37218 0.04659
O O_22_1 0.55730 0.44270 0.08198
O O_23_1 0.46006 0.29369 0.08470
O O_25_1 0.41122 0.37879 0.05736
Si Si3 0.42589 0.27955 0.16396
O O_33_1 0.33333 0.23412 0.16667
O O_33_2 0.45536 0.22768 0.20466
O O_34_1 0.21196 0.24235 0.13676
Si Si4 0.24869 0.33376 0.12211
O O_44_1 0.33333 0.38503 0.16667
O O_44_2 0.17786 0.35573 0.13475
O O_45_1 0.26847 0.33651 0.03754
Si Si5 0.34473 0.34473 0.00000

_iza_sc_Energy_eV_TO2 = 0.152798

_iza_sc_FrameworkDensity = 23.668111

_iza_sc_avgTD10 = 1094.111

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 54 85 127 179 228 274 331 411 505 596 688 
1 4 11 22 38 62 94 136 179 230 293 360 429 506 600 692 
1 4 10 20 39 68 99 134 178 232 298 366 434 514 601 693 
1 4 11 25 47 76 113 151 198 256 314 380 453 535 625 713 
1 4 12 25 42 64 104 139 190 238 306 366 438 527 614 703

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.5_{2}.6.6.6.8_{2}
4.5.4.6.5.8
4.8_{3}.5.6.5.8
5_{2}.5_{2}.6.8_{2}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 43 20.248105370 19.277556997 0.333104705 0.530571388 0.085232562 0.483328330 0.372175492 0.046590336 0.425894160 0.279546866 0.163958758 0.248691496 0.333764705 0.122113137 0.344728392 0.511956173 0.621514867 0.073854203 0.495021310 0.058891190 0.493969507 0.370534753 -0.036609905 0.442697864 0.081975247 0.460056775 0.293686173 0.084702493 0.411219911 0.378789255 0.057360323 0.234124424 0.227680587 0.204662206 0.211962645 0.242354401 0.136761386 0.385027799 0.355726627 0.134751195 0.268470435 0.336511413 0.037543078 0.152798091
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 20 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 34 1
# 1 0 2
# 1 0 4
# 2 20 2
# 2 37 2
# 2 20 3
# 3 20 3
# 3 35 3
# 3 0 4