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166_5_64788115 Dupes Run TOTOPOL

Structure Data

Name

166_5_64788115

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

23.188

UC volume (Å³)

7762.486

avg. TD₁₀

989

Lattice Parameters

21.912

18.669

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 36 61 91 126 172 217 267 331 403 473 542 617
VS T1	4.5_{3}.4.12_{3}.5.8_{2}
CS T2	1 4 10 19 35 59 89 128 170 212 265 331 389 454 530 610
VS T2	4.6.4.6_{2}.5.6_{2}
CS T3	1 4 10 19 34 58 92 127 161 207 262 322 387 457 528 611
VS T3	4.8.4.8_{2}.5_{2}.8
CS T4	1 4 9 16 26 44 75 118 171 230 286 336 390 462 554 644
VS T4	4.4.4.6.6.11_{2}
CS T5	1 4 9 17 31 55 85 124 171 219 272 331 394 465 540 627
VS T5	4.4.4.6.12_{3}.0

Topological Spheres data

D_i	D_f	D_sf
7.69	1.00	0.85

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_64788115_bgbmin.cif
# energy = 0.136253
#FD = 23.19 T-atoms/1000 Angstroms^3

_cell_length_a           21.9118
_cell_length_b           21.9118
_cell_length_c           18.6687
_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 0.25978 0.25391 0.08324
O O_11_1 0.23481 0.23481 0.00000
O O_12_1 0.34363 0.29196 0.09395
O O_12_2 0.23712 0.18688 0.13375
O O_13_1 0.22572 0.29838 0.11652
Si Si2 0.39900 0.26480 0.11769
O O_22_1 0.36421 0.18211 0.10076
O O_24_1 0.46550 0.30558 0.07159
Si Si3 0.42009 0.44155 0.15283
O O_33_1 0.33333 0.40963 0.16667
O O_33_2 0.47144 0.52856 0.16142
O O_34_1 0.44226 0.41790 0.07368
Si Si4 0.49156 0.38243 0.04365
O O_44_1 0.57025 0.42975 0.07331
O O_45_1 0.37177 0.49466 0.04251
Si Si5 0.33433 0.53584 0.08035
O O_55_1 0.33333 0.52885 0.16667
O O_55_2 0.38129 0.61871 0.06046
O O_55_3 0.25343 0.50687 0.05285

_iza_sc_Energy_eV_TO2 = 0.136253

_iza_sc_FrameworkDensity = 23.188436

_iza_sc_avgTD10 = 987.800

loop_
_iza_sc_CoordinationSequence
1 4 10 19 34 58 92 127 161 207 262 322 387 457 528 611 
1 4 10 19 35 59 89 128 170 212 265 331 389 454 530 610 
1 4 10 19 36 61 91 126 172 217 267 331 403 473 542 617 
1 4 9 17 31 55 85 124 171 219 272 331 394 465 540 627 
1 4 9 16 26 44 75 118 171 230 286 336 390 462 554 644

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.5_{2}.8
4.6.4.6_{2}.5.6_{2}
4.5_{3}.4.12_{3}.5.8_{2}
4.4.4.6.12_{3}.0
4.4.4.6.6.11_{2}

#MMJT_TO_anneal_parms 48 21.911832361 18.668654588 0.259782404 0.253907081 0.083235947 0.399001413 0.264795555 0.117689613 0.420086170 0.441552948 0.152830055 0.491560249 0.382427072 0.043646935 0.334332605 0.535844794 0.080352579 0.234806036 0.343633523 0.291960127 0.093948218 0.237119404 0.186883777 0.133746747 0.225716031 0.298379228 0.116518933 0.182106402 0.100761811 0.465503434 0.305584542 0.071592939 0.409631811 0.528558867 0.161423414 0.442258705 0.417895290 0.073682996 0.429749790 0.073314350 0.371766861 0.494657387 0.042509334 0.528852008 0.618711013 0.060463875 0.506867712 0.052849275 0.136252719
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 0 1
# 0 20 1
# 0 20 2
# 1 37 1
# 1 0 3
# 2 20 2
# 2 34 2
# 2 0 3
# 3 34 3
# 3 7 4
# 4 20 4
# 4 34 4
# 4 35 4