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166_5_105083491 Dupes Run TOTOPOL

Structure Data

Name

166_5_105083491

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

22.469

UC volume (Å³)

4806.605

avg. TD₁₀

1060

Lattice Parameters

15.185

24.070

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 23 44 65 94 130 171 223 275 325 385 469 545 619
VS T1	5.6.5.6.5.6
CS T2	1 4 10 23 45 76 102 132 180 232 287 337 396 470 560 646
VS T2	4.4.6.7_{2}.7.7
CS T3	1 4 12 25 41 64 104 127 179 218 267 338 406 459 539 629
VS T3	6.6.6.6.6.7
CS T4	1 4 10 24 46 67 99 143 179 224 281 339 401 483 552 621
VS T4	4.6.4.7_{2}.6.7
CS T5	1 4 10 22 42 68 91 133 173 213 265 321 399 465 535 607
VS T5	3.6.5.6.5.6

Topological Spheres data

D_i	D_f	D_sf
5.36	1.09	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_105083491_bgbmin.cif
# energy = 0.103635
#FD = 22.47 T-atoms/1000 Angstroms^3

_cell_length_a           15.1851
_cell_length_b           15.1851
_cell_length_c           24.0698
_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 0.35296 0.27587 0.10724
O O_11_1 0.33333 0.31388 0.16667
O O_11_2 0.31531 0.15766 0.11269
O O_12_1 0.28533 0.28393 0.05454
O O_13_1 0.47747 0.34019 0.09854
Si Si2 0.21933 0.21933 0.00000
O O_22_1 0.20925 0.10462 -0.00079
Si Si3 0.54268 0.45732 0.07800
O O_34_1 0.48545 0.51455 0.10056
O O_35_1 0.54968 0.45032 0.01139
Si Si4 0.43068 0.56932 0.12996
O O_44_1 0.33333 0.49078 0.16667
O O_45_1 0.39290 0.60710 0.08046
Si Si5 0.39354 0.60646 0.01463
O O_55_1 0.27601 0.55201 -0.00534

_iza_sc_Energy_eV_TO2 = 0.103635

_iza_sc_FrameworkDensity = 22.469154

_iza_sc_avgTD10 = 1059.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 67 99 143 179 224 281 339 401 483 552 621 
1 4 10 23 45 76 102 132 180 232 287 337 396 470 560 646 
1 4 12 25 41 64 104 127 179 218 267 338 406 459 539 629 
1 4 12 23 44 65 94 130 171 223 275 325 385 469 545 619 
1 4 10 22 42 68 91 133 173 213 265 321 399 465 535 607

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.6.7
4.4.6.7_{2}.7.7
6.6.6.6.6.7
5.6.5.6.5.6
3.6.5.6.5.6

#MMJT_TO_anneal_parms 32 15.185069337 24.069820547 0.352958228 0.275868528 0.107241232 0.219325137 0.457324513 0.078001750 0.569319096 0.129958988 0.606461020 0.014628482 0.313883679 0.157655794 0.112694632 0.285330758 0.283927917 0.054538204 0.477474289 0.340193655 0.098540587 0.104624636 -0.000794401 0.514549485 0.100562410 0.450319542 0.011385176 0.490782645 0.607099703 0.080458066 0.552011712 -0.005340153 0.103635180
# Graph Descriptor
# 166
# 5
# 0 4 10 10 10 
# 10
# 0 20 0
# 0 37 0
# 0 0 1
# 0 0 2
# 1 25 1
# 2 0 3
# 2 7 4
# 3 15 3
# 3 0 4
# 4 3 4