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166_5_34644913 Dupes Run TOTOPOL

Structure Data

Name

166_5_34644913

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

23.482

UC volume (Å³)

7665.437

avg. TD₁₀

926

Lattice Parameters

15.482

36.930

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 38 57 84 115 149 192 244 305 371 435 500 578
VS T1	4.6.4.8_{3}.6.8_{2}
CS T2	1 4 9 17 31 54 84 118 153 189 233 289 355 421 485 558
VS T2	4.4.4.6.6.8
CS T3	1 4 9 18 33 54 82 116 155 197 239 286 343 413 493 574
VS T3	4.4.4.6.6.8
CS T4	1 4 10 21 37 59 88 123 164 211 264 323 387 455 528 607
VS T4	4.6.4.8_{2}.6.6
CS T5	1 4 11 24 40 59 83 113 152 196 241 290 348 421 508 598
VS T5	4.6.6.8_{2}.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
7.97	1.09	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_34644913_bgbmin.cif
# energy = 0.219367
#FD = 23.48 T-atoms/1000 Angstroms^3

_cell_length_a           15.4816
_cell_length_b           15.4816
_cell_length_c           36.9296
_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 0.46445 0.33951 0.01160
O O_11_1 0.39990 0.39990 0.00000
O O_11_2 0.58247 0.41753 0.00171
O O_11_3 0.43336 0.21668 0.00050
O O_12_1 0.45654 0.34010 0.05490
Si Si2 0.40967 0.39923 0.07648
O O_22_1 0.48340 0.51660 0.07304
O O_23_1 0.30299 0.37801 0.05822
O O_24_1 0.40208 0.36852 0.11890
Si Si3 0.23170 0.26713 0.04273
O O_33_1 0.24213 0.24213 0.00000
O O_33_2 0.12003 0.24007 0.04471
O O_35_1 0.24693 0.20514 0.07416
Si Si4 0.46645 0.32930 0.14247
O O_44_1 0.58303 0.41697 0.14339
O O_44_2 0.45789 0.22895 0.12441
O O_45_1 0.24285 0.21179 0.14953
Si Si5 0.18131 0.17626 0.11203
O O_55_1 0.11345 0.22691 0.11303
O O_55_2 0.11395 0.05697 0.11352

_iza_sc_Energy_eV_TO2 = 0.219367

_iza_sc_FrameworkDensity = 23.481900

_iza_sc_avgTD10 = 924.600

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 59 88 123 164 211 264 323 387 455 528 607 
1 4 10 22 38 57 84 115 149 192 244 305 371 435 500 578 
1 4 11 24 40 59 83 113 152 196 241 290 348 421 508 598 
1 4 9 17 31 54 84 118 153 189 233 289 355 421 485 558 
1 4 9 18 33 54 82 116 155 197 239 286 343 413 493 574

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.6
4.6.4.8_{3}.6.8_{2}
4.6.6.8_{2}.6.8_{3}
4.4.4.6.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 50 15.481636024 36.929628040 0.464453910 0.339508282 0.011599565 0.409673531 0.399225559 0.076478168 0.231700646 0.267133255 0.042727831 0.466448162 0.329295778 0.142470184 0.181305002 0.176263838 0.112028209 0.399899388 0.417534395 0.001711528 0.216678521 0.000503846 0.456541213 0.340104286 0.054898968 0.516601183 0.073044012 0.302989448 0.378012121 0.058218705 0.402081822 0.368521602 0.118899698 0.242133382 0.240068618 0.044705783 0.246934511 0.205139624 0.074155871 0.416970240 0.143388602 0.228946395 0.124414074 0.242847961 0.211788347 0.149528746 0.226907400 0.113030843 0.056972576 0.113524777 0.219366590
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 35 2
# 2 0 4
# 3 34 3
# 3 37 3
# 3 20 4
# 4 35 4
# 4 37 4