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166_5_71361744 Dupes Run TOTOPOL

Structure Data

Name

166_5_71361744

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

20.289

UC volume (Å³)

8871.957

avg. TD₁₀

905

Lattice Parameters

16.063

39.705

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 57 84 117 156 195 234 275 328 397 468 532
VS T1	4.6_{2}.5.6.6.6
CS T2	1 4 11 21 34 54 83 116 150 187 233 281 332 389 455 526
VS T2	4.6_{2}.5.6.6.6_{2}
CS T3	1 4 11 22 37 59 83 113 149 187 228 284 345 401 450 524
VS T3	4.5.6.6.6.6_{2}
CS T4	1 4 10 21 36 57 83 116 154 195 233 280 332 390 454 528
VS T4	4.5.4.5.6.12
CS T5	1 4 11 23 41 62 86 112 143 185 236 291 346 402 463 524
VS T5	4.6.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
7.67	1.90	1.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_71361744_bgbmin.cif
# energy = 0.004483
#FD = 20.29 T-atoms/1000 Angstroms^3

_cell_length_a           16.0628
_cell_length_b           16.0628
_cell_length_c           39.7051
_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 0.23029 0.27019 0.15813
O O_11_1 0.33333 0.36339 0.16667
O O_11_2 0.15199 0.30398 0.15230
O O_12_1 0.23969 0.21952 0.12427
O O_13_1 0.19732 0.19470 0.18905
Si Si2 0.18930 0.18790 0.08765
O O_22_1 0.07592 0.15183 0.09108
O O_22_2 0.20248 0.10124 0.07303
O O_24_1 0.23950 0.27815 0.06201
Si Si3 0.48218 0.33330 0.10379
O O_33_1 0.59413 0.40587 0.09459
O O_33_2 0.45113 0.22556 0.09058
O O_34_1 0.41651 0.37246 0.08613
Si Si4 0.35127 0.34937 0.05238
O O_45_1 0.38601 0.29743 0.02540
O O_45_2 0.44729 0.36257 -0.03595
Si Si5 0.47684 0.33572 0.00000
O O_55_1 0.56885 0.43115 0.01542
O O_55_2 0.50434 0.25217 -0.00555

_iza_sc_Energy_eV_TO2 = 0.004483

_iza_sc_FrameworkDensity = 20.288550

_iza_sc_avgTD10 = 904.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 83 116 154 195 233 280 332 390 454 528 
1 4 11 22 37 57 84 117 156 195 234 275 328 397 468 532 
1 4 11 21 34 54 83 116 150 187 233 281 332 389 455 526 
1 4 11 22 37 59 83 113 149 187 228 284 345 401 450 524 
1 4 11 23 41 62 86 112 143 185 236 291 346 402 463 524

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12
4.6_{2}.5.6.6.6
4.6_{2}.5.6.6.6_{2}
4.5.6.6.6.6_{2}
4.6.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 50 16.062846692 39.705057884 0.230289267 0.270194967 0.158128636 0.189295537 0.187903128 0.087651620 0.482181353 0.333295487 0.103793211 0.351268671 0.349372731 0.052375006 0.476837074 0.335724143 0.000000040 0.363387882 0.303981511 0.152300038 0.239691739 0.219516649 0.124274470 0.197323823 0.194699458 0.189045122 0.151831436 0.091076548 0.101241666 0.073031157 0.239498543 0.278148863 0.062014349 0.405874657 0.094590288 0.225564534 0.090576016 0.416506788 0.372461364 0.086125824 0.386009622 0.297425708 0.025403099 0.447293325 0.362565567 -0.035951069 0.431154672 0.015415263 0.252169248 -0.005545999 0.004483041
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 20 0
# 0 35 0
# 0 0 1
# 0 20 2
# 1 35 1
# 1 37 1
# 1 0 3
# 2 34 2
# 2 37 2
# 2 0 3
# 3 0 4
# 3 7 4
# 4 34 4
# 4 37 4