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166_5_40228016 Dupes Run TOTOPOL

Structure Data

Name

166_5_40228016

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

21.894

UC volume (Å³)

8221.372

avg. TD₁₀

895

Lattice Parameters

20.171

23.333

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
6.45	3.74	1.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_40228016_bgbmin.cif
# energy = 0.044533
#FD = 21.89 T-atoms/1000 Angstroms^3

_cell_length_a           20.1709
_cell_length_b           20.1709
_cell_length_c           23.3326
_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 0.46605 0.38055 0.00000
O O_11_1 0.39236 0.39236 0.00000
O O_11_2 0.54289 0.45711 0.02117
O O_12_1 0.45181 0.30562 0.03502
O O_13_1 0.36512 0.47459 0.06688
Si Si2 0.38724 0.26586 0.08283
O O_22_1 0.39365 0.19683 0.11354
O O_24_1 0.40098 0.33133 0.12644
O O_25_1 0.30442 0.23383 0.05430
Si Si3 0.29724 0.44972 0.11348
O O_33_1 0.33333 0.50849 0.16667
O O_33_2 0.22928 0.45857 0.08473
O O_34_1 0.26284 0.36267 0.13697
Si Si4 0.45502 0.40091 0.16667
O O_44_1 0.52964 0.47036 0.13498
O O_45_1 0.18375 0.21851 0.11276
Si Si5 0.21344 0.18177 0.06277
O O_55_1 0.17389 0.17389 0.00000
O O_55_2 0.19472 0.09736 0.08332

_iza_sc_Energy_eV_TO2 = 0.044533

_iza_sc_FrameworkDensity = 21.894054

_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 20.170925469 23.332648991 0.466048916 0.380548645 0.000000102 0.387243072 0.265855837 0.082829033 0.297240596 0.449724116 0.113478380 0.455020433 0.400909431 0.166666614 0.213437108 0.181774529 0.062772061 0.392355433 0.457112321 0.021166582 0.451808955 0.305623513 0.035023243 0.365120832 0.474590085 0.066884382 0.196825394 0.113540425 0.400984592 0.331327009 0.126436892 0.304422033 0.233831407 0.054299642 0.508494383 0.458566231 0.084727357 0.262840992 0.362667344 0.136971011 0.470362847 0.134977858 0.183750734 0.218513501 0.112761385 0.173885665 0.097361949 0.083317871 0.044533473
# 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 0 3
# 1 0 4
# 2 20 2
# 2 35 2
# 2 20 3
# 3 34 3
# 3 20 4
# 4 7 4
# 4 37 4