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166_5_37888274 Dupes Run TOTOPOL

Structure Data

Name

166_5_37888274

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

21.559

UC volume (Å³)

8349.034

avg. TD₁₀

774

Lattice Parameters

21.210

21.430

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 70 95 124 165 210 252 300 367 440 504
VS T1	4.4.4.8.6_{2}.12_{6}
CS T2	1 4 8 15 28 47 68 94 125 162 204 254 309 358 431 507
VS T2	4.4.4.6_{2}.4.8
CS T3	1 4 9 18 33 53 74 95 123 165 215 262 306 357 425 505
VS T3	4.4.4.8.6.8_{3}
CS T4	1 4 10 20 34 45 64 98 133 162 200 253 306 365 424 488
VS T4	4.5_{2}.4.8_{4}.12_{18}.0
CS T5	1 4 10 17 30 49 69 88 136 168 205 241 311 371 427 490
VS T5	4.5.4.8_{2}.5.12_{10}

Topological Spheres data

D_i	D_f	D_sf
7.88	1.02	1.02

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_37888274_bgbmin.cif
# energy = 0.158208
#FD = 21.56 T-atoms/1000 Angstroms^3

_cell_length_a           21.2101
_cell_length_b           21.2101
_cell_length_c           21.4299
_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 0.41072 0.45251 0.06550
O O_11_1 0.42344 0.42344 0.00000
O O_11_2 0.49021 0.50979 0.09681
O O_12_1 0.36898 0.49639 0.05019
O O_13_1 0.35640 0.38092 0.10980
Si Si2 0.33394 0.52986 0.09652
O O_22_1 0.33333 0.50141 0.16667
O O_22_2 0.38209 0.61791 0.09471
O O_22_3 0.25176 0.50352 0.07437
Si Si3 0.27564 0.30908 0.09294
O O_34_1 0.29054 0.25966 0.05203
O O_34_2 0.23714 0.34243 0.04775
O O_35_1 0.44062 0.35538 0.18492
Si Si4 0.34289 0.23580 0.02914
O O_44_1 0.30711 0.15355 0.05150
O O_45_1 0.42029 0.28591 0.06829
Si Si5 0.41699 0.27714 0.14713
O O_55_1 0.33333 0.22824 0.16667
O O_55_2 0.45540 0.22770 0.16763

_iza_sc_Energy_eV_TO2 = 0.158208

_iza_sc_FrameworkDensity = 21.559453

_iza_sc_avgTD10 = 772.800

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 45 64 98 133 162 200 253 306 365 424 488 
1 4 9 18 33 53 74 95 123 165 215 262 306 357 425 505 
1 4 10 17 30 49 69 88 136 168 205 241 311 371 427 490 
1 4 9 17 29 46 70 95 124 165 210 252 300 367 440 504 
1 4 8 15 28 47 68 94 125 162 204 254 309 358 431 507

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8_{4}.12_{18}.0
4.4.4.8.6.8_{3}
4.5.4.8_{2}.5.12_{10}
4.4.4.8.6_{2}.12_{6}
4.4.4.6_{2}.4.8

#MMJT_TO_anneal_parms 48 21.210073756 21.429882035 0.410719107 0.452514232 0.065498367 0.333942000 0.529859640 0.096520446 0.275640419 0.309083467 0.092942396 0.342890975 0.235801299 0.029136134 0.416989665 0.277143308 0.147126569 0.423437594 0.509789790 0.096807823 0.368982437 0.496387737 0.050191333 0.356400958 0.380916005 0.109799415 0.501409406 0.617906091 0.094714328 0.503524756 0.074367491 0.290544168 0.259664578 0.052026017 0.237140640 0.342431251 0.047746720 0.440624400 0.355380636 0.184923611 0.153553781 0.051497782 0.420287997 0.285906299 0.068292781 0.228240260 0.227699870 0.167628989 0.158208249
# 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 0 3
# 2 7 3
# 2 20 4
# 3 37 3
# 3 0 4
# 4 20 4
# 4 37 4