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166_5_38430302 Dupes Run TOTOPOL

Structure Data

Name

166_5_38430302

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

2.908

UC volume (Å³)

61890.389

avg. TD₁₀

120

Lattice Parameters

63.729

17.596

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 5 6 6 8 12 14 18 20 22 30 32 38 50 52
VS T1	3.4.3.28_{32}.3.28_{32}
CS T2	1 4 5 5 6 10 9 15 16 19 25 26 31 45 43 52
VS T2	3.4.3.28_{32}.3.28_{32}
CS T3	1 4 6 6 8 9 13 12 17 21 24 29 37 42 54 44
VS T3	3.4.4.0.4_{2}.28_{64}
CS T4	1 4 4 9 8 10 12 14 14 24 20 32 40 40 52 52
VS T4	3.3.3.4.4.28_{64}
CS T5	1 4 6 7 9 10 11 15 16 19 27 30 37 47 49 54
VS T5	3.28_{64}.3.28_{64}.4.28_{64}

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_38430302_bgbmin.cif
# energy = 0.492195
#FD = 2.91 T-atoms/1000 Angstroms^3

_cell_length_a           63.7286
_cell_length_b           63.7286
_cell_length_c           17.5964
_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 0.47763 0.47445 0.08460
O O_11_1 0.48142 0.48142 0.00000
O O_11_2 0.50241 0.49759 0.12506
O O_12_1 0.44987 0.47306 0.09264
O O_12_2 0.47694 0.44826 0.07081
Si Si2 0.43450 0.46137 0.00747
O O_22_1 0.44141 0.44141 0.00000
O O_23_1 0.44527 0.40430 -0.00458
Si Si3 0.41501 0.38646 0.00023
O O_33_1 0.40400 0.40400 0.00000
O O_34_1 0.40315 0.36787 0.07212
O O_35_1 0.40280 0.37046 -0.07815
Si Si4 0.37333 0.35136 0.05283
O O_44_1 0.36615 0.36615 0.00000
O O_45_1 0.35520 0.35250 0.11628
O O_45_2 0.36630 0.33102 -0.01444
Si Si5 0.34757 0.37461 0.09449
O O_55_1 0.33333 0.37700 0.16667

_iza_sc_Energy_eV_TO2 = 0.492195

_iza_sc_FrameworkDensity = 2.908368

_iza_sc_avgTD10 = 119.400

loop_
_iza_sc_CoordinationSequence
1 4 5 6 6 8 12 14 18 20 22 30 32 38 50 52 
1 4 5 5 6 10 9 15 16 19 25 26 31 45 43 52 
1 4 6 6 8 9 13 12 17 21 24 29 37 42 54 44 
1 4 4 9 8 10 12 14 14 24 20 32 40 40 52 52 
1 4 6 7 9 10 11 15 16 19 27 30 37 47 49 54

loop_
_iza_sc_VertexSymbols
3.4.3.28_{32}.3.28_{32}
3.4.3.28_{32}.3.28_{32}
3.4.4.0.4_{2}.28_{64}
3.3.3.4.4.28_{64}
3.28_{64}.3.28_{64}.4.28_{64}

#MMJT_TO_anneal_parms 45 63.728556126 17.596419435 0.477632301 0.474450250 0.084602950 0.434502436 0.461374845 0.007467275 0.415011231 0.386460237 0.000225168 0.373326328 0.351359847 0.052834808 0.347571988 0.374611196 0.094487939 0.481422204 0.497585108 0.125057418 0.449867854 0.473062863 0.092644145 0.476944652 0.448264097 0.070809725 0.441406645 0.445267679 0.404301366 -0.004577658 0.404001680 0.403147224 0.367865670 0.072123680 0.402804378 0.370457279 -0.078148694 0.366149311 0.355201566 0.352496589 0.116281843 0.366300286 0.331018412 -0.014443631 0.377003999 0.492195243
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 1
# 1 7 1
# 1 7 2
# 2 7 2
# 2 0 3
# 2 7 4
# 3 7 3
# 3 0 4
# 3 7 4
# 4 20 4