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166_5_37646699 Dupes Run TOTOPOL

Structure Data

Name

166_5_37646699

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

24.778

UC volume (Å³)

7264.368

avg. TD₁₀

1011

Lattice Parameters

19.511

22.034

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 62 88 121 165 220 280 341 404 468 538 629
VS T1	4.6.4.6.6.8
CS T2	1 4 10 21 36 54 82 121 164 213 267 322 383 458 548 637
VS T2	4.6_{2}.4.8.8.8
CS T3	1 4 10 21 38 63 97 135 174 220 277 340 408 481 555 637
VS T3	4.4.6_{2}.8.8.10_{4}
CS T4	1 4 9 18 35 62 97 138 181 221 263 318 393 481 571 661
VS T4	4.4.4.8.6.8
CS T5	1 4 9 18 35 61 92 127 167 213 268 328 390 462 549 639
VS T5	4.4.4.6_{2}.8.10

Topological Spheres data

D_i	D_f	D_sf
6.77	1.03	0.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_37646699_bgbmin.cif
# energy = 0.242889
#FD = 24.78 T-atoms/1000 Angstroms^3

_cell_length_a           19.5112
_cell_length_b           19.5112
_cell_length_c           22.0343
_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 0.38973 0.47296 0.03747
O O_11_1 0.43119 0.43119 0.00000
O O_11_2 0.43359 0.56641 0.01852
O O_12_1 0.29548 0.42496 0.02316
O O_13_1 0.39829 0.46766 0.11105
Si Si2 0.24518 0.33060 0.04187
O O_22_1 0.28628 0.28628 0.00000
O O_22_2 0.15026 0.30053 0.02694
O O_23_1 0.25349 0.32737 0.11724
Si Si3 0.43388 0.41793 0.14233
O O_33_1 0.52981 0.47019 0.13340
O O_34_1 0.39441 0.33506 0.09934
Si Si4 0.33589 0.23804 0.09840
O O_44_1 0.33333 0.22922 0.16667
O O_44_2 0.37728 0.18864 0.07417
O O_45_1 0.23844 0.19223 0.08788
Si Si5 0.14374 0.14232 0.07256
O O_55_1 0.13591 0.13591 0.00000
O O_55_2 0.08897 0.17794 0.09883
O O_55_3 0.10868 0.05434 0.09970

_iza_sc_Energy_eV_TO2 = 0.242889

_iza_sc_FrameworkDensity = 24.778408

_iza_sc_avgTD10 = 1009.600

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 61 92 127 167 213 268 328 390 462 549 639 
1 4 10 21 38 63 97 135 174 220 277 340 408 481 555 637 
1 4 10 21 39 62 88 121 165 220 280 341 404 468 538 629 
1 4 10 21 36 54 82 121 164 213 267 322 383 458 548 637 
1 4 9 18 35 62 97 138 181 221 263 318 393 481 571 661

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.8.10
4.4.6_{2}.8.8.10_{4}
4.6.4.6.6.8
4.6_{2}.4.8.8.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 48 19.511208284 22.034344965 0.389730850 0.472958432 0.037471095 0.245177561 0.330595305 0.041874108 0.433884493 0.417925937 0.142326648 0.335890068 0.238041269 0.098399424 0.143741207 0.142316764 0.072556945 0.431188721 0.566408012 0.018515564 0.295475480 0.424957100 0.023155613 0.398294181 0.467662816 0.111049989 0.286278193 0.300526725 0.026935173 0.253490930 0.327366438 0.117237908 0.470187523 0.133397981 0.394411675 0.335057796 0.099343275 0.229220937 0.188639497 0.074170345 0.238442536 0.192227778 0.087878970 0.135909626 0.177939065 0.098834860 0.054341609 0.099703373 0.242888827
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 35 1
# 1 20 2
# 2 34 2
# 2 0 3
# 3 20 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4