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166_4_1381323 Dupes Run TOTOPOL

Structure Data

Name

166_4_1381323

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

20.368

UC volume (Å³)

3534.995

avg. TD₁₀

1066

Lattice Parameters

14.290

19.988

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.74	2.57	1.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_1381323_bgbmin.cif
# energy = 0.295355
#FD = 20.37 T-atoms/1000 Angstroms^3

_cell_length_a           14.2904
_cell_length_b           14.2904
_cell_length_c           19.9880
_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 0.46199 0.53801 0.06130
O O_11_1 0.50000 0.50000 0.00000
O O_12_1 0.33369 0.48255 0.04801
O O_13_1 0.50317 0.49683 0.12708
Si Si2 0.20661 0.41321 0.02995
O O_23_1 0.16667 0.33334 0.08336
O O_24_1 0.33958 0.16979 0.03955
Si Si3 0.12671 0.25343 0.13674
O O_34_1 0.18443 0.18407 0.11868
Si Si4 0.25729 0.12864 0.10538
O O_44_1 0.33333 0.16667 0.16667

_iza_sc_Energy_eV_TO2 = 0.295355

_iza_sc_FrameworkDensity = 20.367656

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 22 14.290431395 19.988036677 0.538008384 0.061295216 0.413213812 0.029945731 0.253428690 0.136741908 0.128643523 0.105379524 0.333687266 0.482550051 0.048013751 0.496832295 0.127075573 0.333339827 0.083356939 0.169788204 0.039549426 0.184434651 0.184071102 0.118680952 0.295355152
# Graph Descriptor
# 166
# 4
# 10 11 11 12 
# 7
# 0 7 0
# 0 0 1
# 0 20 2
# 1 0 2
# 1 7 3
# 2 0 3
# 3 20 3