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166_5_39356111 Dupes Run TOTOPOL

Structure Data

Name

166_5_39356111

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

20.158

UC volume (Å³)

8929.305

avg. TD₁₀

895

Lattice Parameters

20.605

24.285

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
6.10	4.52	1.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_39356111_bgbmin.cif
# energy = 0.023296
#FD = 20.16 T-atoms/1000 Angstroms^3

_cell_length_a           20.6053
_cell_length_b           20.6053
_cell_length_c           24.2845
_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 0.38528 0.46948 0.02393
O O_11_1 0.43109 0.43109 0.00000
O O_11_2 0.44371 0.55629 0.04004
O O_12_1 0.33775 0.42313 0.07703
O O_13_1 0.32696 0.46527 -0.02246
Si Si2 0.28339 0.42552 0.12383
O O_22_1 0.33333 0.49263 0.16667
O O_22_2 0.21956 0.43912 0.09621
O O_24_1 0.42230 0.43672 0.17571
Si Si3 0.40362 0.27777 0.06896
O O_33_1 0.40899 0.20450 0.08327
O O_34_1 0.42094 0.32628 0.12329
O O_35_1 0.31953 0.25326 0.04818
Si Si4 0.46619 0.39122 0.16667
O O_44_1 0.55096 0.44904 0.14530
O O_45_1 0.46946 0.35438 0.22541
Si Si5 0.23111 0.19238 0.05713
O O_55_1 0.18692 0.18692 0.00000
O O_55_2 0.22183 0.11092 0.07095

_iza_sc_Energy_eV_TO2 = 0.023296

_iza_sc_FrameworkDensity = 20.158417

_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 20.605273104 24.284473353 0.385283177 0.469475957 0.023932732 0.283392578 0.425524039 0.123825624 0.403617746 0.277772770 0.068960820 0.466189617 0.391216478 0.166666666 0.231114456 0.192378972 0.057132279 0.431092477 0.556292398 0.040041977 0.337754644 0.423126329 0.077033773 0.326962154 0.465272071 -0.022460145 0.492625067 0.439119390 0.096206650 0.422299116 0.436723375 0.175710171 0.204496107 0.083265550 0.420940690 0.326281799 0.123293082 0.319527117 0.253259765 0.048182742 0.449038634 0.145303277 0.469457691 0.354378275 0.225409399 0.186921144 0.110915461 0.070948689 0.023296436
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 35 1
# 1 20 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 20 4
# 4 7 4
# 4 37 4