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166_5_91256621 Dupes Run TOTOPOL

Structure Data

Name

166_5_91256621

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

24.729

UC volume (Å³)

6550.977

avg. TD₁₀

1022

Lattice Parameters

15.375

31.998

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 64 96 135 181 232 284 340 407 488 575 659
VS T1	4.6.4.6.6.8
CS T2	1 4 10 23 39 63 92 131 171 219 279 339 409 478 558 661
VS T2	3.6.6.8_{2}.6.8_{2}
CS T3	1 4 10 20 36 58 86 120 160 208 261 323 396 477 560 648
VS T3	4.6.4.6.6.8
CS T4	1 4 9 18 34 59 90 126 171 223 282 346 417 496 579 673
VS T4	4.4.4.10_{3}.6.8
CS T5	1 4 10 21 40 67 96 128 168 218 276 339 408 489 574 658
VS T5	3.6.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
3.64	1.11	1.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_91256621_bgbmin.cif
# energy = 0.179794
#FD = 24.73 T-atoms/1000 Angstroms^3

_cell_length_a           15.3753
_cell_length_b           15.3753
_cell_length_c           31.9984
_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 0.46436 0.33744 0.00000
O O_11_1 0.37854 0.37854 0.00000
O O_11_2 0.57219 0.42781 -0.02018
O O_11_3 0.43406 0.21703 -0.01534
O O_12_1 0.49059 0.33541 0.04702
Si Si2 0.49455 0.33421 0.09576
O O_22_1 0.60813 0.39187 0.11187
O O_22_2 0.44048 0.22024 0.11208
O O_23_1 0.44018 0.39039 0.11242
Si Si3 0.32926 0.31699 0.12297
O O_33_1 0.33333 0.26414 0.16667
O O_34_1 0.28141 0.24168 0.08206
O O_35_1 0.28274 0.38885 0.13157
Si Si4 0.18726 0.18684 0.04970
O O_44_1 0.21288 0.21288 0.00000
O O_44_2 0.11231 0.22461 0.06372
O O_44_3 0.13325 0.06662 0.05615
Si Si5 0.33333 0.47707 0.16667
O O_55_1 0.24728 0.49455 0.18754

_iza_sc_Energy_eV_TO2 = 0.179794

_iza_sc_FrameworkDensity = 24.729012

_iza_sc_avgTD10 = 1021.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 59 90 126 171 223 282 346 417 496 579 673 
1 4 10 20 36 58 86 120 160 208 261 323 396 477 560 648 
1 4 10 23 39 63 92 131 171 219 279 339 409 478 558 661 
1 4 10 21 39 64 96 135 181 232 284 340 407 488 575 659 
1 4 10 21 40 67 96 128 168 218 276 339 408 489 574 658

loop_
_iza_sc_VertexSymbols
4.4.4.10_{3}.6.8
4.6.4.6.6.8
3.6.6.8_{2}.6.8_{2}
4.6.4.6.6.8
3.6.6.6.6.6

#MMJT_TO_anneal_parms 44 15.375331931 31.998425735 0.464360560 0.337442695 0.000000004 0.494548620 0.334206908 0.095762220 0.329256560 0.316986999 0.122974439 0.187257947 0.186841585 0.049697321 0.477065937 0.378535812 0.427810495 -0.020180911 0.217028536 -0.015336987 0.490588254 0.335413075 0.047016550 0.391873899 0.111866222 0.220237798 0.112079096 0.440181727 0.390385700 0.112415303 0.264139532 0.281405120 0.241683033 0.082057707 0.282744867 0.388849196 0.131571983 0.212877007 0.224610748 0.063721660 0.066623907 0.056149540 0.494553278 0.187541975 0.179793861
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 14
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 37 1
# 1 0 2
# 2 20 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 35 3
# 3 37 3
# 4 28 4