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166_5_46516083 Dupes Run TOTOPOL

Structure Data

Name

166_5_46516083

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

22.134

UC volume (Å³)

8132.238

avg. TD₁₀

879

Lattice Parameters

17.938

29.184

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 59 82 114 154 196 238 286 349 409 469 542
VS T1	4.6_{2}.6.8.8.8
CS T2	1 4 9 16 28 50 79 110 143 180 226 281 341 402 466 541
VS T2	4.4.4.6.6.10_{4}
CS T3	1 4 8 20 37 56 79 114 153 186 230 295 347 391 470 557
VS T3	3.6.3.6.6_{2}.10_{4}
CS T4	1 4 9 19 35 53 76 108 148 190 230 281 339 400 475 544
VS T4	4.4.4.6.8.10_{2}
CS T5	1 4 9 16 29 54 84 113 143 183 230 282 340 401 462 531
VS T5	3.6.6_{3}.8.6_{3}.8

Topological Spheres data

D_i	D_f	D_sf
6.21	0.97	0.97

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_46516083_bgbmin.cif
# energy = 0.180419
#FD = 22.13 T-atoms/1000 Angstroms^3

_cell_length_a           17.9376
_cell_length_b           17.9376
_cell_length_c           29.1844
_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 0.15660 0.15589 0.05371
O O_11_1 0.18111 0.18111 0.00000
O O_11_2 0.09670 0.19340 0.07048
O O_11_3 0.10458 0.05229 0.05822
O O_12_1 0.23827 0.19368 0.08866
Si Si2 0.23859 0.19353 0.14558
O O_22_1 0.33333 0.23678 0.16667
O O_22_2 0.18641 0.09321 0.16332
O O_23_1 0.20582 0.25614 0.16607
Si Si3 0.40907 0.42123 0.13739
O O_33_1 0.33333 0.42434 0.16667
O O_33_2 0.48156 0.51844 0.11992
O O_34_1 0.35390 0.35337 0.09549
Si Si4 0.38109 0.38100 0.04416
O O_44_1 0.32384 0.32384 0.00000
O O_45_1 0.47224 0.37928 0.04252
O O_45_2 0.46969 0.37636 -0.04159
Si Si5 0.50344 0.34071 0.00033
O O_55_1 0.60767 0.39233 -0.00061
O O_55_2 0.46790 0.23395 0.00104

_iza_sc_Energy_eV_TO2 = 0.180419

_iza_sc_FrameworkDensity = 22.134034

_iza_sc_avgTD10 = 878.400

loop_
_iza_sc_CoordinationSequence
1 4 9 16 28 50 79 110 143 180 226 281 341 402 466 541 
1 4 9 19 35 53 76 108 148 190 230 281 339 400 475 544 
1 4 11 22 38 59 82 114 154 196 238 286 349 409 469 542 
1 4 8 20 37 56 79 114 153 186 230 295 347 391 470 557 
1 4 9 16 29 54 84 113 143 183 230 282 340 401 462 531

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.10_{4}
4.4.4.6.8.10_{2}
4.6_{2}.6.8.8.8
3.6.3.6.6_{2}.10_{4}
3.6.6_{3}.8.6_{3}.8

#MMJT_TO_anneal_parms 48 17.937635010 29.184411671 0.156600608 0.155889529 0.053713442 0.238590590 0.193527646 0.145576575 0.409071441 0.421232615 0.137392901 0.381089802 0.381004357 0.044158949 0.503444521 0.340712116 0.000333907 0.181110316 0.193402715 0.070484798 0.052291835 0.058215296 0.238270777 0.193676142 0.088657673 0.236777671 0.093205259 0.163320835 0.205818210 0.256138675 0.166069830 0.424341144 0.518444874 0.119919016 0.353895232 0.353366493 0.095490087 0.323840884 0.472243714 0.379277802 0.042516749 0.469691313 0.376362687 -0.041593215 0.392328929 -0.000614720 0.233948509 0.001040380 0.180419273
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 37 1
# 1 20 2
# 2 20 2
# 2 34 2
# 2 0 3
# 3 7 3
# 3 0 4
# 3 7 4
# 4 34 4
# 4 37 4