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166_5_91639521 Dupes Run TOTOPOL

Structure Data

Name

166_5_91639521

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

31.358

UC volume (Å³)

5166.143

avg. TD₁₀

1022

Lattice Parameters

15.894

23.613

90.000

120.000

Topological Data

CS and VS

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

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_5_91639521_bgbmin.cif
# energy = 0.944697
#FD = 31.36 T-atoms/1000 Angstroms^3

_cell_length_a           15.8944
_cell_length_b           15.8944
_cell_length_c           23.6128
_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 0.46656 0.33903 0.02302
O O_11_1 0.38676 0.38676 0.00000
O O_11_2 0.57598 0.42402 -0.00039
O O_11_3 0.44392 0.22196 0.00179
O O_12_1 0.17695 0.17593 0.23964
Si Si2 0.17323 0.17509 0.16667
O O_22_1 0.05669 0.11338 0.16028
O O_22_2 0.23102 0.11551 0.16119
O O_23_1 0.44680 0.39472 0.13982
Si Si3 0.34545 0.34786 0.10940
O O_33_1 0.33333 0.30073 0.16667
O O_34_1 0.29405 0.24623 0.07701
O O_35_1 0.29456 0.41333 0.11321
Si Si4 0.18061 0.18179 0.06414
O O_44_1 0.18660 0.18660 0.00000
O O_44_2 0.11604 0.23209 0.08052
O O_44_3 0.13043 0.06522 0.07414
Si Si5 0.33333 0.48812 0.16667
O O_55_1 0.25308 0.50615 0.19246

_iza_sc_Energy_eV_TO2 = 0.944697

_iza_sc_FrameworkDensity = 31.357950

_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 15.894402995 23.612843245 0.466555651 0.339031522 0.023024488 0.173226126 0.175091066 0.166666096 0.345448256 0.347863669 0.109399465 0.180606139 0.181793126 0.064142190 0.488120546 0.386758982 0.424024168 -0.000385814 0.221961856 0.001787414 0.176951995 0.175933324 0.239638027 0.113378131 0.160278682 0.115507980 0.161187865 0.446799938 0.394719839 0.139822203 0.300726040 0.294049533 0.246229069 0.077008876 0.294558596 0.413330119 0.113208634 0.186595130 0.232085056 0.080520193 0.065216350 0.074135726 0.506153111 0.192460012 0.944696831
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 14
# 0 7 0
# 0 34 0
# 0 37 0
# 0 20 1
# 1 35 1
# 1 37 1
# 1 20 2
# 2 20 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 35 3
# 3 37 3
# 4 28 4