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166_5_68334625 Dupes Run TOTOPOL

Structure Data

Name

166_5_68334625

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

20.324

UC volume (Å³)

8856.718

avg. TD₁₀

758

Lattice Parameters

20.626

24.038

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 34 51 74 102 140 183 225 265 312 377 448 517
VS T1	4.4.8.8_{2}.8_{2}.8_{2}
CS T2	1 4 9 18 33 50 68 92 123 161 209 269 330 376 416 474
VS T2	4.4.4.8_{3}.12.22_{9}
CS T3	1 4 8 14 25 42 63 89 119 154 204 261 309 356 415 482
VS T3	3.4.4.8_{2}.8.8
CS T4	1 4 8 13 21 35 57 86 121 157 196 241 285 333 396 483
VS T4	3.6.4.4.8.8
CS T5	1 4 8 15 27 41 64 94 125 164 206 246 290 352 432 512
VS T5	3.4.4.8_{2}.8.8

Topological Spheres data

D_i	D_f	D_sf
8.92	1.01	1.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_68334625_bgbmin.cif
# energy = 0.194440
#FD = 20.32 T-atoms/1000 Angstroms^3

_cell_length_a           20.6262
_cell_length_b           20.6262
_cell_length_c           24.0383
_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 0.42813 0.41982 0.15452
O O_11_1 0.33333 0.38184 0.16667
O O_11_2 0.49316 0.50684 0.17826
O O_12_1 0.45440 0.35783 0.16624
O O_13_1 0.44129 0.42681 0.08949
Si Si2 0.41361 0.27403 0.13587
O O_22_1 0.33333 0.23015 0.16667
O O_22_2 0.45769 0.22885 0.14968
O O_24_1 0.40531 0.27606 0.06752
Si Si3 0.40384 0.46453 0.05794
O O_33_1 0.46588 0.53412 0.01955
O O_34_1 0.33056 0.39724 0.02771
O O_35_1 0.37386 0.49923 0.10318
Si Si4 0.27694 0.42197 0.00000
O O_44_1 0.19136 0.38271 0.02441
O O_45_1 0.31872 0.51124 0.00970
Si Si5 0.32997 0.53418 0.07467
O O_55_1 0.37675 0.62325 0.08104
O O_55_2 0.25088 0.50175 0.10523

_iza_sc_Energy_eV_TO2 = 0.194440

_iza_sc_FrameworkDensity = 20.323645

_iza_sc_avgTD10 = 756.800

loop_
_iza_sc_CoordinationSequence
1 4 10 21 34 51 74 102 140 183 225 265 312 377 448 517 
1 4 9 18 33 50 68 92 123 161 209 269 330 376 416 474 
1 4 8 15 27 41 64 94 125 164 206 246 290 352 432 512 
1 4 8 14 25 42 63 89 119 154 204 261 309 356 415 482 
1 4 8 13 21 35 57 86 121 157 196 241 285 333 396 483

loop_
_iza_sc_VertexSymbols
4.4.8.8_{2}.8_{2}.8_{2}
4.4.4.8_{3}.12.22_{9}
3.4.4.8_{2}.8.8
3.4.4.8_{2}.8.8
3.6.4.4.8.8

#MMJT_TO_anneal_parms 49 20.626169818 24.038263388 0.428127206 0.419823774 0.154517279 0.413613312 0.274029737 0.135866835 0.403843397 0.464530497 0.057940288 0.276937586 0.421969756 0.000002114 0.329967759 0.534184399 0.074666089 0.381841619 0.506835647 0.178259828 0.454395001 0.357834385 0.166242161 0.441291995 0.426814655 0.089487682 0.230152028 0.228847099 0.149682217 0.405314539 0.276061625 0.067523078 0.534118610 0.019554405 0.330556356 0.397241621 0.027713859 0.373856216 0.499230998 0.103178527 0.382710644 0.024405672 0.318718276 0.511236338 0.009698250 0.623248692 0.081040302 0.501751924 0.105230956 0.194439711
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 20 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 37 1
# 1 7 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 35 3
# 3 0 4
# 4 34 4
# 4 35 4