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166_5_80580100 Dupes Run TOTOPOL

Structure Data

Name

166_5_80580100

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

23.473

UC volume (Å³)

6901.518

avg. TD₁₀

1082

Lattice Parameters

20.598

18.784

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 25 45 72 106 147 195 246 304 369 443 518 597 693
VS T1	4.7.5.10_{2}.6.6_{2}
CS T2	1 4 10 21 37 58 88 127 172 222 279 349 422 493 579 677
VS T2	4.5.4.6.10.10_{2}
CS T3	1 4 11 22 37 59 90 134 186 238 287 347 430 523 607 678
VS T3	4.6_{2}.5.6.6.6_{2}
CS T4	1 4 10 21 39 65 92 124 177 239 294 348 416 506 598 687
VS T4	4.5.4.10_{2}.6.7
CS T5	1 4 12 24 40 66 102 140 182 238 302 366 422 490 590 690
VS T5	5.5.6.6.6_{2}.7

Topological Spheres data

D_i	D_f	D_sf
7.10	1.11	1.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_80580100_bgbmin.cif
# energy = 0.157259
#FD = 23.47 T-atoms/1000 Angstroms^3

_cell_length_a           20.5977
_cell_length_b           20.5977
_cell_length_c           18.7835
_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 0.46684 0.40492 0.06141
O O_11_1 0.43667 0.43667 0.00000
O O_11_2 0.55735 0.44265 0.05297
O O_12_1 0.42302 0.31745 0.05075
O O_13_1 0.44788 0.42040 0.14095
Si Si2 0.40376 0.27242 0.12257
O O_22_1 0.33333 0.27047 0.16667
O O_22_2 0.37716 0.18858 0.10017
O O_24_1 0.18153 0.15896 0.17132
Si Si3 0.25651 0.36553 0.12910
O O_33_1 0.33333 0.43209 0.16667
O O_33_2 0.19743 0.39486 0.10926
O O_35_1 0.27300 0.32571 0.05620
Si Si4 0.14727 0.14226 0.09248
O O_44_1 0.08641 0.17283 0.08034
O O_44_2 0.10518 0.05259 0.07885
O O_45_1 0.22637 0.18237 0.04614
Si Si5 0.25785 0.25785 0.00000

_iza_sc_Energy_eV_TO2 = 0.157259

_iza_sc_FrameworkDensity = 23.473094

_iza_sc_avgTD10 = 1081.222

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 65 92 124 177 239 294 348 416 506 598 687 
1 4 10 21 37 58 88 127 172 222 279 349 422 493 579 677 
1 4 11 25 45 72 106 147 195 246 304 369 443 518 597 693 
1 4 11 22 37 59 90 134 186 238 287 347 430 523 607 678 
1 4 12 24 40 66 102 140 182 238 302 366 422 490 590 690

loop_
_iza_sc_VertexSymbols
4.5.4.10_{2}.6.7
4.5.4.6.10.10_{2}
4.7.5.10_{2}.6.6_{2}
4.6_{2}.5.6.6.6_{2}
5.5.6.6.6_{2}.7

#MMJT_TO_anneal_parms 43 20.597720365 18.783465462 0.466840990 0.404916707 0.061407130 0.403761312 0.272423840 0.122569213 0.256505830 0.365526338 0.129095285 0.147272098 0.142257835 0.092478109 0.257846425 0.436670430 0.442653560 0.052972341 0.423018881 0.317451369 0.050748417 0.447875527 0.420402576 0.140946349 0.270468978 0.188579949 0.100166284 0.181529652 0.158959741 0.171320803 0.432088782 0.394855859 0.109257572 0.273004745 0.325710189 0.056195268 0.172825141 0.080344312 0.052589306 0.078848038 0.226371541 0.182373775 0.046136327 0.157259167
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 20 1
# 1 37 1
# 1 20 3
# 2 20 2
# 2 35 2
# 2 0 4
# 3 35 3
# 3 37 3
# 3 0 4