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166_5_42155975 Dupes Run TOTOPOL

Structure Data

Name

166_5_42155975

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

22.057

UC volume (Å³)

8160.815

avg. TD₁₀

918

Lattice Parameters

22.437

18.719

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 60 83 114 154 199 249 305 364 424 490 573
VS T1	4.6_{2}.6.12.6_{2}.6_{3}
CS T2	1 4 10 20 34 53 81 121 167 210 250 297 363 448 539 619
VS T2	4.6.4.6_{2}.6.6_{2}
CS T3	1 4 12 21 34 56 82 112 148 194 245 297 348 406 481 567
VS T3	6.6_{3}.6_{2}.6_{2}.6_{2}.6_{2}
CS T4	1 4 11 22 37 59 86 116 150 189 238 296 359 427 498 571
VS T4	4.6_{3}.6_{2}.6_{2}.6_{2}.10
CS T5	1 4 10 20 33 53 84 119 150 179 219 281 356 431 501 567
VS T5	4.6_{3}.4.6_{3}.6.6

Topological Spheres data

D_i	D_f	D_sf
6.73	0.99	0.99

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_42155975_bgbmin.cif
# energy = 0.060291
#FD = 22.06 T-atoms/1000 Angstroms^3

_cell_length_a           22.4367
_cell_length_b           22.4367
_cell_length_c           18.7191
_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 0.41547 0.44440 0.08104
O O_11_1 0.42834 0.42834 0.00000
O O_11_2 0.48180 0.51820 0.10592
O O_12_1 0.34437 0.44875 0.08042
O O_13_1 0.26156 0.30947 0.19934
Si Si2 0.26645 0.40797 0.04517
O O_22_1 0.22388 0.44776 0.06173
O O_23_1 0.22284 0.33076 0.07756
O O_24_1 0.39953 0.26928 0.04115
Si Si3 0.23199 0.27515 0.12094
O O_34_1 0.28199 0.26039 0.07167
O O_35_1 0.16168 0.20104 0.13007
Si Si4 0.32607 0.22411 0.08218
O O_44_1 0.33333 0.22375 0.16667
O O_44_2 0.28876 0.14438 0.05435
Si Si5 0.12871 0.12988 0.08279
O O_55_1 0.15018 0.15018 0.00000
O O_55_2 0.04576 0.09152 0.08901
O O_55_3 0.15442 0.07721 0.11018

_iza_sc_Energy_eV_TO2 = 0.060291

_iza_sc_FrameworkDensity = 22.056645

_iza_sc_avgTD10 = 917.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 60 83 114 154 199 249 305 364 424 490 573 
1 4 11 22 37 59 86 116 150 189 238 296 359 427 498 571 
1 4 12 21 34 56 82 112 148 194 245 297 348 406 481 567 
1 4 10 20 33 53 84 119 150 179 219 281 356 431 501 567 
1 4 10 20 34 53 81 121 167 210 250 297 363 448 539 619

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.12.6_{2}.6_{3}
4.6_{3}.6_{2}.6_{2}.6_{2}.10
6.6_{3}.6_{2}.6_{2}.6_{2}.6_{2}
4.6_{3}.4.6_{3}.6.6
4.6.4.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 48 22.436658272 18.719147689 0.415473395 0.444395189 0.081039213 0.266448960 0.407972061 0.045170353 0.231990156 0.275154172 0.120940811 0.326069494 0.224110276 0.082183283 0.128713167 0.129884858 0.082792336 0.428335266 0.518202933 0.105921682 0.344369583 0.448749100 0.080423073 0.261556916 0.309465351 0.199343714 0.447759397 0.061729591 0.222841723 0.330764536 0.077558336 0.399527615 0.269280388 0.041145599 0.281987236 0.260385063 0.071674855 0.161681256 0.201037763 0.130068781 0.223748408 0.144379280 0.054349119 0.150176044 0.091517613 0.089012760 0.077209451 0.110184698 0.060290848
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 35 1
# 1 0 2
# 1 7 3
# 2 0 3
# 2 0 4
# 3 20 3
# 3 37 3
# 4 7 4
# 4 35 4
# 4 37 4