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166_5_18728924 Dupes Run TOTOPOL

Structure Data

Name

166_5_18728924

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

2.888

UC volume (Å³)

62323.461

avg. TD₁₀

117

Lattice Parameters

66.525

16.261

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 5 4 4 8 8 12 16 20 24 28 32 36 36 44
VS T1	3.3.4.4.4.4
CS T2	1 4 5 4 4 4 8 12 16 20 24 28 32 36 36 36
VS T2	3.28_{512}.3.28_{512}.4.4_{2}
CS T3	1 4 5 4 8 8 12 12 16 20 24 28 32 36 44 44
VS T3	3.28_{512}.3.28_{512}.4.4_{2}
CS T4	1 4 5 8 8 12 12 16 16 20 24 28 32 44 44 52
VS T4	3.4.3.28_{512}.3.28_{512}
CS T5	1 4 6 8 10 12 14 16 18 20 22 28 34 44 51 52
VS T5	3.28_{512}.3.28_{512}.3.28_{2048}

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_18728924_bgbmin.cif
# energy = 0.933321
#FD = 2.89 T-atoms/1000 Angstroms^3

_cell_length_a           66.5253
_cell_length_b           66.5253
_cell_length_c           16.2610
_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 0.34741 0.34757 0.08535
O O_11_1 0.33438 0.33438 0.00000
O O_11_2 0.33333 0.33298 0.16667
O O_12_1 0.34847 0.37397 0.08538
O O_12_2 0.34916 0.37339 -0.08274
Si Si2 0.36171 0.38792 0.00081
O O_22_1 0.37797 0.37797 0.00000
O O_23_1 0.37938 0.41811 -0.00116
Si Si3 0.40946 0.43353 0.00002
O O_33_1 0.41346 0.41346 0.00000
O O_34_1 0.42388 0.44428 0.08473
O O_34_2 0.44451 0.42475 0.08335
Si Si4 0.44972 0.44999 0.12370
O O_45_1 0.47532 0.45426 0.08616
O O_45_2 0.47503 0.45413 -0.08448
Si Si5 0.48956 0.46451 0.00095
O O_55_1 0.48233 0.48233 0.00000
O O_55_2 0.51849 0.48151 0.00026

_iza_sc_Energy_eV_TO2 = 0.933321

_iza_sc_FrameworkDensity = 2.888161

_iza_sc_avgTD10 = 115.800

loop_
_iza_sc_CoordinationSequence
1 4 6 8 10 12 14 16 18 20 22 28 34 44 51 52 
1 4 5 8 8 12 12 16 16 20 24 28 32 44 44 52 
1 4 5 4 8 8 12 12 16 20 24 28 32 36 44 44 
1 4 5 4 4 8 8 12 16 20 24 28 32 36 36 44 
1 4 5 4 4 4 8 12 16 20 24 28 32 36 36 36

loop_
_iza_sc_VertexSymbols
3.28_{512}.3.28_{512}.3.28_{2048}
3.4.3.28_{512}.3.28_{512}
3.28_{512}.3.28_{512}.4.4_{2}
3.3.4.4.4.4
3.28_{512}.3.28_{512}.4.4_{2}

#MMJT_TO_anneal_parms 45 66.525292585 16.260984325 0.347405297 0.347572421 0.085347565 0.361707062 0.387917618 0.000814225 0.409458672 0.433528973 0.000021896 0.449724222 0.449990839 0.123698734 0.489558705 0.464512333 0.000951837 0.334375599 0.332981912 0.348470722 0.373972988 0.085381310 0.349155600 0.373393009 -0.082736700 0.377968598 0.379382081 0.418110585 -0.001161202 0.413458538 0.423882950 0.444275297 0.084725894 0.444514064 0.424753349 0.083346389 0.475323815 0.454261460 0.086159225 0.475031189 0.454131369 -0.084479917 0.482334451 0.481514775 0.000263152 0.933321121
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 13
# 0 7 0
# 0 20 0
# 0 0 1
# 0 7 1
# 1 7 1
# 1 0 2
# 2 7 2
# 2 0 3
# 2 7 3
# 3 0 4
# 3 7 4
# 4 7 4
# 4 34 4