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166_5_92162925 Dupes Run TOTOPOL

Structure Data

Name

166_5_92162925

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

25.014

UC volume (Å³)

6476.514

avg. TD₁₀

1000

Lattice Parameters

22.337

14.989

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 66 100 141 184 225 276 338 403 470 544 627
VS T1	4.6_{2}.4.10.6.6_{2}
CS T2	1 4 10 18 34 61 98 135 176 222 268 326 396 466 540 617
VS T2	4.4.6.6.8_{2}.10
CS T3	1 4 9 17 30 51 82 121 168 220 276 340 400 460 538 629
VS T3	4.4.4.6.8.12_{4}
CS T4	1 4 10 20 34 56 86 118 156 207 264 319 382 457 533 611
VS T4	4.4.6.6_{2}.6.6_{2}
CS T5	1 4 9 16 26 43 71 113 169 233 295 351 411 482 557 628
VS T5	4.4.4.6.6.12_{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_92162925_bgbmin.cif
# energy = 0.241419
#FD = 25.01 T-atoms/1000 Angstroms^3

_cell_length_a           22.3367
_cell_length_b           22.3367
_cell_length_c           14.9890
_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 0.47116 0.39942 0.00000
O O_11_1 0.39766 0.39766 0.00000
O O_11_2 0.52937 0.47063 0.03819
O O_12_1 0.47914 0.34558 0.05058
O O_15_1 0.38411 0.48071 0.10435
Si Si2 0.43345 0.27971 0.09613
O O_22_1 0.44009 0.22004 0.04629
O O_23_1 0.35789 0.26768 0.08686
O O_24_1 0.20287 0.16253 0.13822
Si Si3 0.31309 0.23287 0.00000
O O_33_1 0.24510 0.24510 0.00000
O O_33_2 0.29682 0.14841 -0.00747
O O_35_1 0.27976 0.35376 0.09520
Si Si4 0.12271 0.12238 0.10673
O O_44_1 0.12116 0.12116 0.00000
O O_44_2 0.07907 0.15814 0.14276
O O_44_3 0.08716 0.04358 0.14240
Si Si5 0.33333 0.41456 0.16667

_iza_sc_Energy_eV_TO2 = 0.241419

_iza_sc_FrameworkDensity = 25.013552

_iza_sc_avgTD10 = 999.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 56 86 118 156 207 264 319 382 457 533 611 
1 4 9 17 30 51 82 121 168 220 276 340 400 460 538 629 
1 4 10 21 39 66 100 141 184 225 276 338 403 470 544 627 
1 4 9 16 26 43 71 113 169 233 295 351 411 482 557 628 
1 4 10 18 34 61 98 135 176 222 268 326 396 466 540 617

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6.6_{2}
4.4.4.6.8.12_{4}
4.6_{2}.4.10.6.6_{2}
4.4.4.6.6.12_{8}
4.4.6.6.8_{2}.10

#MMJT_TO_anneal_parms 43 22.336683858 14.988964105 0.471163856 0.399419277 0.000000019 0.433445452 0.279705604 0.096134393 0.313086800 0.232874771 0.000000014 0.122706825 0.122376063 0.106725865 0.414557674 0.397658062 0.470629957 0.038190540 0.479140848 0.345581529 0.050584761 0.384111221 0.480706723 0.104346450 0.220044019 0.046287098 0.357894157 0.267683104 0.086863474 0.202869324 0.162531064 0.138223924 0.245100249 0.148410732 -0.007473815 0.279761457 0.353755602 0.095202598 0.121155139 0.158140393 0.142763664 0.043577809 0.142399184 0.241419185
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 4
# 1 37 1
# 1 0 2
# 1 20 3
# 2 7 2
# 2 37 2
# 2 7 4
# 3 7 3
# 3 35 3
# 3 37 3