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166_5_97640293 Dupes Run TOTOPOL

Structure Data

Name

166_5_97640293

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

24.440

UC volume (Å³)

5400.843

avg. TD₁₀

1242

Lattice Parameters

15.917

24.616

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 26 50 88 132 172 232 316 383 470 577 680 782 918
VS T1	5.6.5.6.5.9_{2}
CS T2	1 4 10 20 35 61 97 140 189 255 341 425 513 623 760 870
VS T2	4.4.5.6_{2}.6.6
CS T3	1 4 12 30 66 102 144 207 258 313 425 511 579 693 822 945
VS T3	5.10_{8}.5.10_{8}.5.10_{8}
CS T4	1 4 11 22 42 73 109 148 202 283 373 452 544 669 795 894
VS T4	4.6.5.6.5.6_{2}
CS T5	1 4 11 23 39 60 94 142 201 261 326 429 536 632 737 875
VS T5	4.6_{2}.6.9.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
4.09	0.89	0.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_97640293_bgbmin.cif
# energy = 0.245798
#FD = 24.44 T-atoms/1000 Angstroms^3

_cell_length_a           15.9169
_cell_length_b           15.9169
_cell_length_c           24.6158
_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 0.29648 0.41356 0.11240
O O_11_1 0.33333 0.47971 0.16667
O O_11_2 0.18057 0.36114 0.10522
O O_12_1 0.34754 0.48109 0.06194
O O_13_1 0.32951 0.33391 0.11470
Si Si2 0.33443 0.49697 0.00000
O O_22_1 0.38882 0.61118 -0.01302
O O_22_2 0.22231 0.44463 -0.01447
O O_23_1 0.44932 0.37859 0.03864
Si Si3 0.44349 0.38253 0.10325
O O_33_1 0.50435 0.49565 0.12119
O O_35_1 0.49063 0.32517 0.13297
Si Si4 0.00000 0.00000 0.07680
O O_44_1 0.00000 0.00000 0.00000
O O_45_1 0.11422 0.05711 0.10211
Si Si5 0.20515 0.10258 0.16321
O O_55_1 0.33333 0.16667 0.16667

_iza_sc_Energy_eV_TO2 = 0.245798

_iza_sc_FrameworkDensity = 24.440488

_iza_sc_avgTD10 = 1241.273

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 60 94 142 201 261 326 429 536 632 737 875 
1 4 10 20 35 61 97 140 189 255 341 425 513 623 760 870 
1 4 11 22 42 73 109 148 202 283 373 452 544 669 795 894 
1 4 12 30 66 102 144 207 258 313 425 511 579 693 822 945 
1 4 12 26 50 88 132 172 232 316 383 470 577 680 782 918

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.9.6_{2}.6_{2}
4.4.5.6_{2}.6.6
4.6.5.6.5.6_{2}
5.10_{8}.5.10_{8}.5.10_{8}
5.6.5.6.5.9_{2}

#MMJT_TO_anneal_parms 37 15.916940373 24.615816723 0.296479845 0.413560647 0.112400532 0.334429286 0.496972788 0.000001658 0.443487164 0.382526393 0.103253824 0.076804650 0.102577217 0.163213726 0.479705651 0.361137718 0.105220839 0.347541337 0.481094108 0.061938485 0.329505215 0.333911387 0.114695317 0.611178361 -0.013022292 0.444629956 -0.014471726 0.449317977 0.378594071 0.038636899 0.495649154 0.121191400 0.490626608 0.325174527 0.132972533 0.057109918 0.102107938 0.245798431
# Graph Descriptor
# 166
# 5
# 0 0 0 1 12 
# 12
# 0 20 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 7 2
# 2 34 2
# 2 20 4
# 3 7 3
# 3 0 4
# 4 20 4