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166_5_53434619 Dupes Run TOTOPOL

Structure Data

Name

166_5_53434619

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

25.407

UC volume (Å³)

7084.657

avg. TD₁₀

942

Lattice Parameters

19.928

20.600

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542
VS T2	4.6_{2}.6.6_{2}.6.6_{2}

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_53434619_bgbmin.cif
# energy = 0.275628
#FD = 25.41 T-atoms/1000 Angstroms^3

_cell_length_a           19.9279
_cell_length_b           19.9279
_cell_length_c           20.5999
_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 0.21169 0.28898 0.00000
O O_11_1 0.29651 0.29651 0.00000
O O_11_2 0.15066 0.30132 0.04982
O O_12_1 0.17033 0.21334 -0.05000
O O_13_1 0.36159 0.24587 0.05139
Si Si2 0.15896 0.15242 0.11471
O O_22_1 0.08437 0.16875 0.10814
O O_22_2 0.12316 0.06158 0.13174
O O_23_1 0.21952 0.20137 0.17244
Si Si3 0.43558 0.32224 0.08394
O O_34_1 0.42727 0.39748 0.07459
O O_35_1 0.51333 0.33597 0.04799
Si Si4 0.40340 0.45060 0.11672
O O_44_1 0.33333 0.39718 0.16667
O O_44_2 0.47983 0.52017 0.15277
O O_45_1 0.37249 0.48804 0.06661
Si Si5 0.33356 0.52789 0.02881
O O_55_1 0.38041 0.61959 0.04378
O O_55_2 0.24535 0.49070 0.05277

_iza_sc_Energy_eV_TO2 = 0.275628

_iza_sc_FrameworkDensity = 25.406953

_iza_sc_avgTD10 = 940.600

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 49 19.927936521 20.599876609 0.211692504 0.288978869 0.000000001 0.158963108 0.152420656 0.114705144 0.435584887 0.322237473 0.083936709 0.403403808 0.450603173 0.116716427 0.333555146 0.527890778 0.028806364 0.296513055 0.301321003 0.049820985 0.170325652 0.213344156 -0.050000754 0.361588087 0.245868107 0.051385041 0.168749524 0.108139286 0.061579708 0.131737641 0.219523896 0.201374549 0.172444743 0.427274784 0.397478564 0.074586644 0.513330252 0.335970923 0.047986539 0.397176870 0.520169186 0.152766317 0.372493717 0.488042735 0.066613597 0.619591069 0.043777019 0.490697932 0.052773676 0.275627950
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 35 0
# 0 7 1
# 0 7 2
# 1 35 1
# 1 37 1
# 1 20 2
# 2 0 3
# 2 7 4
# 3 20 3
# 3 34 3
# 3 0 4
# 4 34 4
# 4 35 4