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166_5_37946315 Dupes Run TOTOPOL

Structure Data

Name

166_5_37946315

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

20.372

UC volume (Å³)

8835.518

avg. TD₁₀

799

Lattice Parameters

20.185

25.041

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 25 43 65 89 122 161 200 243 295 357 420 486
VS T1	4.4.4.4.6.12
CS T2	1 4 10 20 33 48 69 102 140 178 222 269 318 378 457 541
VS T2	4.6.4.6_{3}.10.10_{2}
CS T3	1 4 9 17 30 49 74 104 132 161 206 263 319 374 438 511
VS T3	4.4.4.8.10.12
CS T4	1 4 10 19 33 53 74 99 134 179 222 261 317 385 450 517
VS T4	4.6.4.6.6_{2}.10_{2}
CS T5	1 4 9 17 30 49 73 102 137 176 219 271 334 400 462 529
VS T5	4.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
7.80	1.11	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_37946315_bgbmin.cif
# energy = 0.219661
#FD = 20.37 T-atoms/1000 Angstroms^3

_cell_length_a           20.1849
_cell_length_b           20.1849
_cell_length_c           25.0408
_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 0.39857 0.45202 0.04948
O O_11_1 0.40755 0.40755 0.00000
O O_11_2 0.45463 0.54537 0.04242
O O_12_1 0.42712 0.42304 0.09897
O O_13_1 0.30562 0.42235 0.05811
Si Si2 0.41727 0.45358 0.15450
O O_22_1 0.33333 0.42934 0.16667
O O_22_2 0.45661 0.54339 0.15413
O O_23_1 0.44534 0.42351 0.20272
Si Si3 0.24028 0.33009 0.06853
O O_33_1 0.15416 0.30831 0.04109
O O_34_1 0.28850 0.28024 0.05957
Si Si4 0.29331 0.22012 0.10688
O O_44_1 0.33333 0.25937 0.16667
O O_44_2 0.32502 0.16251 0.08592
O O_45_1 0.20336 0.16586 0.11062
Si Si5 0.14189 0.13997 0.06020
O O_55_1 0.17463 0.17463 0.00000
O O_55_2 0.08322 0.16643 0.07804
O O_55_3 0.09604 0.04802 0.05639

_iza_sc_Energy_eV_TO2 = 0.219661

_iza_sc_FrameworkDensity = 20.372280

_iza_sc_avgTD10 = 798.200

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 74 104 132 161 206 263 319 374 438 511 
1 4 8 14 25 43 65 89 122 161 200 243 295 357 420 486 
1 4 10 19 33 53 74 99 134 179 222 261 317 385 450 517 
1 4 10 20 33 48 69 102 140 178 222 269 318 378 457 541 
1 4 9 17 30 49 73 102 137 176 219 271 334 400 462 529

loop_
_iza_sc_VertexSymbols
4.4.4.8.10.12
4.4.4.4.6.12
4.6.4.6.6_{2}.10_{2}
4.6.4.6_{3}.10.10_{2}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 48 20.184920516 25.040796673 0.398566649 0.452022267 0.049478881 0.417271292 0.453575272 0.154501763 0.240278493 0.330090080 0.068526829 0.293313562 0.220123172 0.106882310 0.141891341 0.139968567 0.060196347 0.407553754 0.545369082 0.042423272 0.427117117 0.423036366 0.098965350 0.305621282 0.422353955 0.058109409 0.429336795 0.543388743 0.154131350 0.445338869 0.423514186 0.202717621 0.308312502 0.041090067 0.288502320 0.280239203 0.059571049 0.259367762 0.162512290 0.085919173 0.203357118 0.165862658 0.110624963 0.174632700 0.166433956 0.078035802 0.048018665 0.056391702 0.219660974
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 34 1
# 1 20 2
# 2 35 2
# 2 0 3
# 3 20 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4