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166_5_48328585 Dupes Run TOTOPOL

Structure Data

Name

166_5_48328585

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

24.000

UC volume (Å³)

7500.037

avg. TD₁₀

1080

Lattice Parameters

20.534

20.540

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 44 73 110 153 197 252 315 382 456 542 631 720
VS T1	4.5.5.6.8.10
CS T2	1 4 10 21 40 66 103 146 189 241 311 379 445 526 621 715
VS T2	4.5.4.5.8.9
CS T3	1 4 11 23 42 68 98 139 186 238 303 376 444 517 607 709
VS T3	4.6.5.6.6.8_{2}
CS T4	1 4 10 21 37 56 85 128 173 222 280 343 418 509 598 680
VS T4	4.6.4.6.6.9
CS T5	1 4 9 17 32 55 84 117 158 208 264 327 398 476 561 656
VS T5	4.4.4.6.6.9_{2}

Topological Spheres data

D_i	D_f	D_sf
7.10	1.10	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_48328585_bgbmin.cif
# energy = 0.136264
#FD = 24.00 T-atoms/1000 Angstroms^3

_cell_length_a           20.5339
_cell_length_b           20.5339
_cell_length_c           20.5395
_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 0.13148 0.13169 0.07793
O O_11_1 0.13195 0.13195 0.00000
O O_11_2 0.08589 0.17178 0.10444
O O_11_3 0.09179 0.04589 0.10346
O O_12_1 0.44966 0.29114 0.23063
Si Si2 0.41331 0.27777 0.15979
O O_22_1 0.33333 0.27686 0.16667
O O_22_2 0.39618 0.19809 0.13141
O O_23_1 0.47794 0.34116 0.11322
Si Si3 0.46236 0.38196 0.05577
O O_33_1 0.54265 0.45735 0.03182
O O_34_1 0.40911 0.40670 0.09307
O O_35_1 0.41531 0.31637 -0.00021
Si Si4 0.40833 0.44789 0.16101
O O_44_1 0.33333 0.45092 0.16667
O O_44_2 0.46737 0.53263 0.15359
O O_45_1 0.24446 0.32712 0.10417
Si Si5 0.24592 0.33253 0.02456
O O_55_1 0.26799 0.26799 0.00000
O O_55_2 0.16008 0.32016 0.00274

_iza_sc_Energy_eV_TO2 = 0.136264

_iza_sc_FrameworkDensity = 23.999859

_iza_sc_avgTD10 = 1079.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 32 55 84 117 158 208 264 327 398 476 561 656 
1 4 10 21 37 56 85 128 173 222 280 343 418 509 598 680 
1 4 11 23 42 68 98 139 186 238 303 376 444 517 607 709 
1 4 10 21 40 66 103 146 189 241 311 379 445 526 621 715 
1 4 11 24 44 73 110 153 197 252 315 382 456 542 631 720

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.9_{2}
4.6.4.6.6.9
4.6.5.6.6.8_{2}
4.5.4.5.8.9
4.5.5.6.8.10

#MMJT_TO_anneal_parms 48 20.533921094 20.539477937 0.131476215 0.131694731 0.077934305 0.413307844 0.277765760 0.159786524 0.462357807 0.381960131 0.055772402 0.408333125 0.447893768 0.161005016 0.245921635 0.332533764 0.024560782 0.131951207 0.171779840 0.104438996 0.045893083 0.103456871 0.449657862 0.291137053 0.230630393 0.276856225 0.198090182 0.131407093 0.477942314 0.341155894 0.113224437 0.457354558 0.031819681 0.409109954 0.406698202 0.093071881 0.415313075 0.316368923 -0.000211220 0.450923487 0.532630256 0.153585654 0.244457128 0.327124343 0.104170906 0.267994299 0.320155767 0.002740061 0.136264201
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 35 0
# 0 37 0
# 0 20 1
# 1 20 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 0 3
# 2 7 4
# 3 20 3
# 3 34 3
# 3 20 4
# 4 7 4
# 4 35 4