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166_5_66938026 Dupes Run TOTOPOL

Structure Data

Name

166_5_66938026

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

19.675

UC volume (Å³)

9148.518

avg. TD₁₀

800

Lattice Parameters

19.907

26.658

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 36 55 72 90 118 164 226 294 354 395 424 466
VS T1	4.4.4.6.12.14_{2}
CS T2	1 4 10 20 34 53 77 108 148 192 232 269 316 380 457 540
VS T2	4.4.6.6.8.8_{3}
CS T3	1 4 9 18 28 40 64 98 137 175 209 245 291 359 446 535
VS T3	4.6.4.6.4.8_{2}
CS T4	1 4 10 19 31 49 74 105 138 173 215 266 325 388 457 533
VS T4	4.4.6.6.6.8
CS T5	1 4 9 15 22 32 48 77 122 174 218 248 273 311 382 489
VS T5	4.4.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
8.22	0.95	0.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_66938026_bgbmin.cif
# energy = 0.211276
#FD = 19.68 T-atoms/1000 Angstroms^3

_cell_length_a           19.9066
_cell_length_b           19.9066
_cell_length_c           26.6579
_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 0.33081 0.53643 0.10709
O O_11_1 0.33333 0.53746 0.16667
O O_11_2 0.37756 0.62244 0.08434
O O_11_3 0.24456 0.48913 0.08623
O O_12_1 0.36940 0.49431 0.09056
Si Si2 0.39252 0.45983 0.05004
O O_22_1 0.47619 0.52381 0.03454
O O_23_1 0.39841 0.39234 0.08063
O O_24_1 0.33455 0.44365 0.00237
Si Si3 0.41935 0.41830 0.14217
O O_33_1 0.33333 0.39423 0.16667
O O_33_2 0.48785 0.51215 0.14772
O O_35_1 0.45527 0.36791 0.17094
Si Si4 0.50261 0.32871 0.03933
O O_44_1 0.58424 0.41576 0.04757
O O_44_2 0.52473 0.26236 0.02168
O O_45_1 0.44837 0.29248 0.09111
Si Si5 0.42559 0.28039 0.15148
O O_55_1 0.33333 0.23281 0.16667
O O_55_2 0.46589 0.23294 0.17627

_iza_sc_Energy_eV_TO2 = 0.211276

_iza_sc_FrameworkDensity = 19.675291

_iza_sc_avgTD10 = 799.400

loop_
_iza_sc_CoordinationSequence
1 4 9 15 22 32 48 77 122 174 218 248 273 311 382 489 
1 4 9 18 28 40 64 98 137 175 209 245 291 359 446 535 
1 4 10 20 34 53 77 108 148 192 232 269 316 380 457 540 
1 4 10 19 31 49 74 105 138 173 215 266 325 388 457 533 
1 4 9 19 36 55 72 90 118 164 226 294 354 395 424 466

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.6
4.6.4.6.4.8_{2}
4.4.6.6.8.8_{3}
4.4.6.6.6.8
4.4.4.6.12.14_{2}

#MMJT_TO_anneal_parms 49 19.906629339 26.657857333 0.330806488 0.536426868 0.107092888 0.392515295 0.459829298 0.050036028 0.419352506 0.418298160 0.142168360 0.502614678 0.328705043 0.039327476 0.425587501 0.280385190 0.151475498 0.537456122 0.622442371 0.084336679 0.489126639 0.086227754 0.369399699 0.494312141 0.090562695 0.523812516 0.034537992 0.398411182 0.392337492 0.080632029 0.334545398 0.443648030 0.002374041 0.394225062 0.512151314 0.147718250 0.455267148 0.367910104 0.170938533 0.415758888 0.047573267 0.262364460 0.021684848 0.448368578 0.292478359 0.091114590 0.232814802 0.232943432 0.176266209 0.211276381
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 20 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 20 2
# 2 34 2
# 2 0 4
# 3 34 3
# 3 37 3
# 3 0 4
# 4 20 4
# 4 37 4