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166_5_64092606 Dupes Run TOTOPOL

Structure Data

Name

166_5_64092606

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

25.745

UC volume (Å³)

6991.730

avg. TD₁₀

1081

Lattice Parameters

22.566

15.854

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 63 91 130 180 231 286 349 418 498 588 671
VS T1	4.5.4.6_{2}.8.10
CS T2	1 4 11 22 39 64 95 134 178 230 295 364 433 505 582 668
VS T2	4.5.6.6.6.6_{2}
CS T3	1 4 11 24 43 68 100 140 191 247 303 361 428 512 605 698
VS T3	4.6.5.6.6.6
CS T4	1 4 10 23 41 62 95 135 180 230 286 358 438 514 584 667
VS T4	4.6.4.6_{2}.6.6
CS T5	1 4 12 23 38 64 95 138 180 228 289 359 434 506 583 670
VS T5	5.6.5.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_64092606_bgbmin.cif
# energy = 0.301049
#FD = 25.74 T-atoms/1000 Angstroms^3

_cell_length_a           22.5658
_cell_length_b           22.5658
_cell_length_c           15.8545
_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 0.37348 0.42259 0.05534
O O_11_1 0.44100 0.44100 0.00000
O O_12_1 0.36486 0.49136 0.07778
O O_13_1 0.30540 0.37190 -0.00318
O O_14_1 0.39411 0.39013 0.13739
Si Si2 0.33142 0.52831 0.01477
O O_22_1 0.39563 0.60437 -0.01445
O O_22_2 0.26811 0.53622 0.05764
O O_25_1 0.47532 0.29573 0.06417
Si Si3 0.32116 0.22631 0.03471
O O_33_1 0.35587 0.17793 0.03172
O O_34_1 0.20589 0.27231 0.04329
O O_35_1 0.27508 0.20999 0.12294
Si Si4 0.20165 0.28095 0.14261
O O_44_1 0.15830 0.31661 0.15996
O O_45_1 0.15927 0.20019 0.16236
Si Si5 0.46711 0.29321 0.16538
O O_55_1 0.50361 0.25181 0.20455

_iza_sc_Energy_eV_TO2 = 0.301049

_iza_sc_FrameworkDensity = 25.744525

_iza_sc_avgTD10 = 1080.000

loop_
_iza_sc_CoordinationSequence
1 4 12 23 38 64 95 138 180 228 289 359 434 506 583 670 
1 4 11 24 43 68 100 140 191 247 303 361 428 512 605 698 
1 4 10 23 41 62 95 135 180 230 286 358 438 514 584 667 
1 4 11 22 39 64 95 134 178 230 295 364 433 505 582 668 
1 4 10 21 39 63 91 130 180 231 286 349 418 498 588 671

loop_
_iza_sc_VertexSymbols
5.6.5.6.6.6_{2}
4.6.5.6.6.6
4.6.4.6_{2}.6.6
4.5.6.6.6.6_{2}
4.5.4.6_{2}.8.10

#MMJT_TO_anneal_parms 49 22.565844502 15.854545791 0.373479356 0.422589890 0.055335286 0.331423451 0.528306355 0.014771274 0.321160458 0.226308299 0.034708702 0.201647722 0.280951461 0.142606866 0.467105017 0.293213758 0.165377923 0.441001797 0.364861716 0.491362258 0.077778909 0.305396935 0.371898765 -0.003175922 0.394109605 0.390128254 0.137393757 0.604371250 -0.014450735 0.536221203 0.057642306 0.475315554 0.295727743 0.064172830 0.177933102 0.031724864 0.205890602 0.272308635 0.043289700 0.275084846 0.209990430 0.122937909 0.316608766 0.159958074 0.159273491 0.200185168 0.162361493 0.251805878 0.204548189 0.301049225
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 13
# 0 7 0
# 0 0 1
# 0 7 2
# 0 20 3
# 1 34 1
# 1 35 1
# 1 7 4
# 2 37 2
# 2 7 3
# 2 20 4
# 3 35 3
# 3 20 4
# 4 37 4