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166_5_40328718 Dupes Run TOTOPOL

Structure Data

Name

166_5_40328718

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

22.900

UC volume (Å³)

7860.285

avg. TD₁₀

895

Lattice Parameters

20.492

21.614

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515
VS T1	4.6_{2}.6.6_{2}.6.6_{3}

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_40328718_bgbmin.cif
# energy = 0.483437
#FD = 22.90 T-atoms/1000 Angstroms^3

_cell_length_a           20.4919
_cell_length_b           20.4919
_cell_length_c           21.6144
_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 0.47009 0.38437 0.00001
O O_11_1 0.40026 0.40026 0.00000
O O_11_2 0.54098 0.45902 -0.02484
O O_12_1 0.49111 0.36115 0.06265
O O_13_1 0.45466 0.32081 -0.05137
Si Si2 0.43111 0.28629 0.09437
O O_22_1 0.46773 0.23387 0.10675
O O_24_1 0.35826 0.24166 0.04701
O O_25_1 0.24583 0.23060 0.17313
Si Si3 0.27566 0.40697 0.11168
O O_33_1 0.33333 0.42176 0.16667
O O_33_2 0.21629 0.43259 0.13347
O O_35_1 0.23192 0.31859 0.09744
Si Si4 0.20732 0.28502 0.00000
O O_44_1 0.27382 0.27382 0.00000
O O_44_2 0.12065 0.24131 0.02250
O O_45_1 0.18628 0.21931 -0.05744
Si Si5 0.19434 0.22919 0.11368
O O_55_1 0.09937 0.19874 0.13007

_iza_sc_Energy_eV_TO2 = 0.483437

_iza_sc_FrameworkDensity = 22.899866

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 48 20.491913600 21.614436092 0.470090714 0.384365117 0.000011486 0.431113792 0.286291922 0.094372145 0.275655339 0.406973761 0.111684159 0.207316540 0.285023906 0.000000327 0.194342458 0.229188617 0.113676796 0.400257268 0.459023354 -0.024839309 0.491110119 0.361151648 0.062654497 0.454659010 0.320811505 -0.051369257 0.233865103 0.106745562 0.358256689 0.241664449 0.047008046 0.245825853 0.230596344 0.173128634 0.421759076 0.432587081 0.133471309 0.231924627 0.318585761 0.097435116 0.273821013 0.241306663 0.022496776 0.186282039 0.219308899 -0.057444190 0.198735096 0.130066007 0.483437174
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 37 1
# 1 7 3
# 1 20 4
# 2 20 2
# 2 35 2
# 2 0 4
# 3 7 3
# 3 35 3
# 3 7 4
# 4 35 4