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166_5_92120043 Dupes Run TOTOPOL

Structure Data

Name

166_5_92120043

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

24.994

UC volume (Å³)

6481.610

avg. TD₁₀

1105

Lattice Parameters

20.173

18.392

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 50 77 113 162 218 277 342 422 514 606 697
VS T1	4.4.4.6.6.7_{2}
CS T2	1 4 11 24 44 70 107 149 194 251 319 396 477 571 674 768
VS T2	4.5.5.8_{2}.6.8_{2}
CS T3	1 4 11 24 45 72 104 147 198 256 322 399 480 556 655 781
VS T3	4.7.5.6.5.8_{2}
CS T4	1 4 12 24 42 65 104 137 188 246 314 378 466 560 646 743
VS T4	5.5.5.8_{2}.6.6
CS T5	1 4 11 22 38 60 91 137 184 233 300 378 451 530 634 748
VS T5	4.5_{2}.6.6.7.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.00	0.98	0.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_92120043_bgbmin.cif
# energy = 0.211558
#FD = 24.99 T-atoms/1000 Angstroms^3

_cell_length_a           20.1727
_cell_length_b           20.1727
_cell_length_c           18.3918
_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 0.47041 0.37631 0.00000
O O_11_1 0.42091 0.42091 0.00000
O O_11_2 0.55995 0.44005 0.02271
O O_12_1 0.42742 0.30378 0.05643
O O_15_1 0.34093 0.46955 0.08597
Si Si2 0.33796 0.24382 0.08190
O O_22_1 0.33333 0.23675 0.16667
O O_22_2 0.31035 0.15517 0.05767
O O_23_1 0.28016 0.27925 0.06649
Si Si3 0.21423 0.28433 0.11326
O O_33_1 0.15258 0.30516 0.07654
O O_34_1 0.16636 0.20282 0.14487
O O_35_1 0.25878 0.34509 0.17194
Si Si4 0.13607 0.13641 0.08409
O O_44_1 0.16326 0.16326 0.00000
O O_44_2 0.04446 0.08892 0.08710
O O_44_3 0.16912 0.08456 0.11122
Si Si5 0.33333 0.42910 0.16667

_iza_sc_Energy_eV_TO2 = 0.211558

_iza_sc_FrameworkDensity = 24.993787

_iza_sc_avgTD10 = 1103.889

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 72 104 147 198 256 322 399 480 556 655 781 
1 4 11 24 44 70 107 149 194 251 319 396 477 571 674 768 
1 4 11 22 38 60 91 137 184 233 300 378 451 530 634 748 
1 4 9 18 31 50 77 113 162 218 277 342 422 514 606 697 
1 4 12 24 42 65 104 137 188 246 314 378 466 560 646 743

loop_
_iza_sc_VertexSymbols
4.7.5.6.5.8_{2}
4.5.5.8_{2}.6.8_{2}
4.5_{2}.6.6.7.8_{2}
4.4.4.6.6.7_{2}
5.5.5.8_{2}.6.6

#MMJT_TO_anneal_parms 43 20.172699687 18.391801698 0.470406213 0.376306580 0.000000049 0.337963857 0.243815641 0.081897151 0.214225935 0.284331200 0.113264861 0.136073493 0.136409023 0.084094946 0.429100354 0.420911454 0.440046449 0.022714492 0.427421486 0.303780163 0.056431115 0.340930367 0.469552582 0.085972663 0.236746667 0.155172653 0.057665302 0.280155705 0.279251535 0.066491493 0.305159698 0.076537058 0.166355263 0.202820525 0.144873186 0.258779303 0.345092087 0.171942051 0.163263069 0.088921307 0.087097254 0.084559185 0.111223555 0.211557984
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 4
# 1 20 1
# 1 37 1
# 1 0 2
# 2 35 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 35 3
# 3 37 3