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166_5_93461755 Dupes Run TOTOPOL

Structure Data

Name

166_5_93461755

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

23.792

UC volume (Å³)

6809.041

avg. TD₁₀

1100

Lattice Parameters

22.034

16.194

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 14 27 46 78 124 183 248 313 384 463 559 651 745
VS T1	3.4.4.8.12_{5}.13
CS T2	1 4 11 22 38 63 102 155 212 269 339 419 504 586 671 771
VS T2	4.8.6_{2}.13_{2}.8.12_{2}
CS T3	1 4 7 11 23 45 75 117 179 248 316 388 462 550 657 773
VS T3	3.4.3.8.12_{8}.13
CS T4	1 4 9 18 35 60 97 146 203 265 322 379 462 575 688 787
VS T4	3.8_{2}.4.6.6.6
CS T5	1 4 8 13 24 46 78 119 172 236 298 352 416 509 626 743
VS T5	3.6.4.4.6.6

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_93461755_bgbmin.cif
# energy = 0.999996
#FD = 23.79 T-atoms/1000 Angstroms^3

_cell_length_a           22.0343
_cell_length_b           22.0343
_cell_length_c           16.1941
_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 0.15935 0.20407 0.03326
O O_11_1 0.12483 0.12483 0.00000
O O_11_2 0.10675 0.21349 0.08006
O O_12_1 0.19847 0.21988 0.12104
O O_12_2 0.18469 0.25527 -0.04872
Si Si2 0.23144 0.17611 0.14392
O O_22_1 0.18264 0.09132 0.16285
O O_23_1 0.28426 0.21881 0.21997
Si Si3 0.36222 0.26539 0.01620
O O_33_1 0.30629 0.30629 0.00000
O O_33_2 0.35867 0.17934 -0.01412
O O_34_1 0.43427 0.33816 -0.00850
Si Si4 0.38192 0.47258 0.09121
O O_44_1 0.33333 0.41889 0.16667
O O_44_2 0.47232 0.52768 0.09331
O O_45_1 0.36077 0.52460 0.09214
Si Si5 0.33333 0.54961 0.16667
O O_55_1 0.28262 0.56524 0.12093

_iza_sc_Energy_eV_TO2 = 0.999996

_iza_sc_FrameworkDensity = 23.791929

_iza_sc_avgTD10 = 1099.222

loop_
_iza_sc_CoordinationSequence
1 4 7 11 23 45 75 117 179 248 316 388 462 550 657 773 
1 4 7 14 27 46 78 124 183 248 313 384 463 559 651 745 
1 4 11 22 38 63 102 155 212 269 339 419 504 586 671 771 
1 4 9 18 35 60 97 146 203 265 322 379 462 575 688 787 
1 4 8 13 24 46 78 119 172 236 298 352 416 509 626 743

loop_
_iza_sc_VertexSymbols
3.4.3.8.12_{8}.13
3.4.4.8.12_{5}.13
4.8.6_{2}.13_{2}.8.12_{2}
3.8_{2}.4.6.6.6
3.6.4.4.6.6

#MMJT_TO_anneal_parms 43 22.034313056 16.194058023 0.159349066 0.204073029 0.033258379 0.231442574 0.176106394 0.143918865 0.362217717 0.265391864 0.016204742 0.381915018 0.472575073 0.091206814 0.549607428 0.124832685 0.213494982 0.080060332 0.198472996 0.219878782 0.121035848 0.184687542 0.255268199 -0.048717665 0.091318313 0.162851890 0.284260990 0.218811160 0.219970071 0.306288166 0.179336746 -0.014118409 0.434265602 0.338161991 -0.008500051 0.418888368 0.527679304 0.093305128 0.360772128 0.524601887 0.092139611 0.565238162 0.120931848 0.999995512
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 13
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 1
# 1 37 1
# 1 20 2
# 2 7 2
# 2 37 2
# 2 7 3
# 3 20 3
# 3 34 3
# 3 0 4
# 4 28 4