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166_5_37884721 Dupes Run TOTOPOL

Structure Data

Name

166_5_37884721

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

23.848

UC volume (Å³)

7547.806

avg. TD₁₀

922

Lattice Parameters

20.460

20.819

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 32 55 81 109 143 187 240 300 366 433 502 588
VS T1	4.4.4.6.6.9_{4}
CS T2	1 4 10 21 37 53 74 113 160 197 240 304 368 433 525 626
VS T2	4.6.4.6_{2}.9.10
CS T3	1 4 8 16 31 53 81 115 155 192 244 318 380 436 525 627
VS T3	4.4.4.6_{2}.4.9
CS T4	1 4 11 21 36 60 89 121 159 213 270 317 382 475 553 614
VS T4	4.6.6.6.6.10
CS T5	1 4 9 17 33 57 84 118 158 200 249 314 388 451 516 614
VS T5	4.6_{2}.4.9_{2}.4.10

Topological Spheres data

D_i	D_f	D_sf
5.71	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_37884721_bgbmin.cif
# energy = 0.238081
#FD = 23.85 T-atoms/1000 Angstroms^3

_cell_length_a           20.4603
_cell_length_b           20.4603
_cell_length_c           20.8193
_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 0.40523 0.45591 0.06448
O O_11_1 0.42855 0.42855 0.00000
O O_11_2 0.48397 0.51603 0.10420
O O_12_1 0.36995 0.50399 0.04153
O O_13_1 0.32958 0.38203 0.10314
Si Si2 0.33418 0.53152 0.09537
O O_22_1 0.33333 0.49875 0.16667
O O_22_2 0.37815 0.62185 0.09769
O O_22_3 0.25103 0.50207 0.07154
Si Si3 0.24359 0.33078 0.06547
O O_33_1 0.17763 0.35526 0.07939
O O_34_1 0.20125 0.23545 0.08167
O O_35_1 0.35282 0.27517 0.00799
Si Si4 0.22324 0.18611 0.13332
O O_44_1 0.18216 0.09108 0.12719
O O_45_1 0.30438 0.21359 0.11150
O O_45_2 0.22804 0.21738 0.20806
Si Si5 0.37926 0.25788 0.07549
O O_55_1 0.41619 0.20810 0.05865

_iza_sc_Energy_eV_TO2 = 0.238081

_iza_sc_FrameworkDensity = 23.847922

_iza_sc_avgTD10 = 920.600

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 53 74 113 160 197 240 304 368 433 525 626 
1 4 9 17 32 55 81 109 143 187 240 300 366 433 502 588 
1 4 11 21 36 60 89 121 159 213 270 317 382 475 553 614 
1 4 9 17 33 57 84 118 158 200 249 314 388 451 516 614 
1 4 8 16 31 53 81 115 155 192 244 318 380 436 525 627

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.9.10
4.4.4.6.6.9_{4}
4.6.6.6.6.10
4.6_{2}.4.9_{2}.4.10
4.4.4.6_{2}.4.9

#MMJT_TO_anneal_parms 49 20.460332655 20.819291762 0.405229529 0.455910231 0.064477536 0.334178330 0.531524912 0.095366489 0.243593247 0.330783552 0.065468525 0.223241701 0.186113912 0.133323239 0.379263824 0.257878649 0.075490174 0.428552870 0.516030732 0.104201561 0.369949114 0.503987228 0.041534524 0.329578111 0.382031353 0.103137764 0.498754370 0.621848424 0.097686427 0.502068697 0.071540906 0.355260353 0.079387345 0.201245679 0.235448526 0.081669831 0.352817176 0.275166103 0.007988407 0.091082230 0.127190936 0.304377553 0.213588461 0.111497960 0.228044252 0.217378467 0.208056714 0.208096331 0.058654643 0.238081351
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 34 1
# 1 35 1
# 2 35 2
# 2 0 3
# 2 7 4
# 3 37 3
# 3 0 4
# 3 20 4
# 4 37 4