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166_5_44084890 Dupes Run TOTOPOL

Structure Data

Name

166_5_44084890

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

21.573

UC volume (Å³)

8343.617

avg. TD₁₀

973

Lattice Parameters

23.831

16.964

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 58 88 124 167 213 261 314 378 453 533 621
VS T1	4.4.4.6.6.8
CS T2	1 4 11 22 39 60 86 125 161 208 262 323 381 455 527 618
VS T2	4.6.5.6.5.8
CS T3	1 4 11 22 39 62 89 123 168 211 255 315 387 458 536 619
VS T3	4.8.5_{2}.6.6.6
CS T4	1 4 9 17 32 59 89 116 156 208 254 306 372 445 521 607
VS T4	4.4.4.5.5.8
CS T5	1 4 11 23 39 60 90 123 159 204 260 319 383 457 536 616
VS T5	4.5_{2}.6.6.8.10_{4}

Topological Spheres data

D_i	D_f	D_sf
8.04	1.06	1.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_44084890_bgbmin.cif
# energy = 0.152877
#FD = 21.57 T-atoms/1000 Angstroms^3

_cell_length_a           23.8313
_cell_length_b           23.8313
_cell_length_c           16.9640
_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 0.41598 0.46376 0.07383
O O_11_1 0.44653 0.44653 0.00000
O O_11_2 0.45908 0.54092 0.09287
O O_12_1 0.34198 0.44246 0.04949
O O_13_1 0.25043 0.33840 0.18564
Si Si2 0.37760 0.29820 0.00293
O O_22_1 0.33364 0.33364 0.00000
O O_23_1 0.33554 0.22830 -0.03744
O O_24_1 0.39714 0.28525 0.09034
Si Si3 0.20961 0.29045 0.11444
O O_33_1 0.13063 0.26126 0.12937
O O_34_1 0.23873 0.23789 0.10045
Si Si4 0.23936 0.18314 0.16040
O O_44_1 0.26842 0.13421 0.13260
O O_45_1 0.16468 0.13697 0.16417
Si Si5 0.11964 0.11756 0.08476
O O_55_1 0.15224 0.15224 0.00000
O O_55_2 0.06908 0.13815 0.10712
O O_55_3 0.08112 0.04056 0.07344

_iza_sc_Energy_eV_TO2 = 0.152877

_iza_sc_FrameworkDensity = 21.573292

_iza_sc_avgTD10 = 972.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 32 59 89 116 156 208 254 306 372 445 521 607 
1 4 11 22 39 60 86 125 161 208 262 323 381 455 527 618 
1 4 11 22 39 62 89 123 168 211 255 315 387 458 536 619 
1 4 11 23 39 60 90 123 159 204 260 319 383 457 536 616 
1 4 9 18 34 58 88 124 167 213 261 314 378 453 533 621

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.8
4.6.5.6.5.8
4.8.5_{2}.6.6.6
4.5_{2}.6.6.8.10_{4}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 48 23.831313866 16.964047363 0.415982796 0.463764283 0.073830645 0.377604426 0.298204648 0.002933403 0.209608684 0.290448600 0.114441927 0.239363976 0.183137400 0.160398930 0.119635127 0.117556590 0.084758416 0.446530952 0.540922515 0.092874047 0.341981264 0.442464437 0.049493528 0.250431048 0.338404825 0.185639301 0.333642193 0.335539354 0.228295738 -0.037436394 0.397144990 0.285246629 0.090339743 0.261257547 0.129373594 0.238732495 0.237888541 0.100448638 0.134210411 0.132600860 0.164678505 0.136969307 0.164174928 0.152243871 0.138154544 0.107124812 0.040559321 0.073439026 0.152876993
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 7 1
# 1 7 2
# 1 20 3
# 2 35 2
# 2 0 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4