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166_5_104353559 Dupes Run TOTOPOL

Structure Data

Name

166_5_104353559

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

24.870

UC volume (Å³)

5066.396

avg. TD₁₀

1207

Lattice Parameters

18.826

16.506

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 25 50 76 109 158 209 264 324 401 495 576 651 747
VS T1	3.6.6.9.6.9
CS T2	1 4 10 23 44 74 110 150 211 261 323 407 477 548 666 751
VS T2	3.6.6.9.6.9
CS T3	1 4 12 23 44 79 110 149 202 272 328 396 473 566 645 753
VS T3	6.6.6.6.6.9_{2}
CS T4	1 4 9 20 41 71 105 150 199 265 322 392 472 549 642 764
VS T4	3.6.4.6.9.10
CS T5	1 4 10 22 43 73 107 151 204 261 324 394 468 560 660 747
VS T5	4.6.4.8_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
6.40	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_104353559_bgbmin.cif
# energy = 0.068115
#FD = 24.87 T-atoms/1000 Angstroms^3

_cell_length_a           18.8264
_cell_length_b           18.8264
_cell_length_c           16.5057
_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 0.24321 0.34035 0.02121
O O_11_1 0.28255 0.28255 0.00000
O O_11_2 0.14496 0.28991 0.00559
O O_12_1 0.28325 0.41700 -0.04036
O O_13_1 0.40916 0.45253 0.21950
Si Si2 0.41611 0.28647 0.13799
O O_22_1 0.33333 0.28470 0.16667
O O_22_2 0.41906 0.20953 0.17587
O O_24_1 0.49507 0.36776 0.16747
Si Si3 0.47025 0.52975 0.16199
O O_34_1 0.50533 0.49467 0.08848
O O_35_1 0.42192 0.57808 0.12480
Si Si4 0.55479 0.44521 0.11170
O O_45_1 0.41392 0.58608 -0.03430
Si Si5 0.38726 0.61274 0.04937
O O_55_1 0.28659 0.57318 0.05317

_iza_sc_Energy_eV_TO2 = 0.068115

_iza_sc_FrameworkDensity = 24.869762

_iza_sc_avgTD10 = 1205.571

loop_
_iza_sc_CoordinationSequence
1 4 9 20 41 71 105 150 199 265 322 392 472 549 642 764 
1 4 10 22 43 73 107 151 204 261 324 394 468 560 660 747 
1 4 10 23 44 74 110 150 211 261 323 407 477 548 666 751 
1 4 12 23 44 79 110 149 202 272 328 396 473 566 645 753 
1 4 10 25 50 76 109 158 209 264 324 401 495 576 651 747

loop_
_iza_sc_VertexSymbols
3.6.4.6.9.10
4.6.4.8_{2}.6.6
3.6.6.9.6.9
6.6.6.6.6.9_{2}
3.6.6.9.6.9

#MMJT_TO_anneal_parms 37 18.826413647 16.505667143 0.243207033 0.340351611 0.021205758 0.416111778 0.286471045 0.137993463 0.529752944 0.161989042 0.445209594 0.111698334 0.612738627 0.049367568 0.282550534 0.289910718 0.005591508 0.283248963 0.416999965 -0.040357888 0.409160839 0.452530857 0.219504709 0.284701488 0.209529954 0.175865697 0.495070729 0.367760380 0.167466180 0.494665556 0.088475936 0.578081053 0.124804267 0.586078946 -0.034295604 0.573177360 0.053170881 0.068115438
# Graph Descriptor
# 166
# 5
# 0 0 10 10 10 
# 11
# 0 7 0
# 0 35 0
# 0 7 1
# 0 20 2
# 1 20 1
# 1 37 1
# 1 0 3
# 2 0 3
# 2 0 4
# 3 7 4
# 4 3 4