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166_5_38852779 Dupes Run TOTOPOL

Structure Data

Name

166_5_38852779

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

23.219

UC volume (Å³)

7752.268

avg. TD₁₀

892

Lattice Parameters

20.348

21.621

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 49 77 114 152 188 231 280 335 402 486 570
VS T1	4.5.4.6.6.8_{2}
CS T2	1 4 11 22 38 59 86 115 147 193 246 301 360 420 484 554
VS T2	4.5.5.6.8.12
CS T3	1 4 9 16 26 40 61 95 142 189 228 264 307 361 432 528
VS T3	4.4.4.6.6.6
CS T4	1 4 9 19 38 59 79 108 147 192 243 299 356 412 471 536
VS T4	4.4.4.5.12.0
CS T5	1 4 10 20 34 54 85 122 160 205 249 290 341 405 482 567
VS T5	4.4.5.8_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_38852779_bgbmin.cif
# energy = 0.503528
#FD = 23.22 T-atoms/1000 Angstroms^3

_cell_length_a           20.3476
_cell_length_b           20.3476
_cell_length_c           21.6208
_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 0.38610 0.47075 0.00000
O O_11_1 0.43730 0.43730 0.00000
O O_11_2 0.43677 0.56323 0.01492
O O_12_1 0.30220 0.41568 0.03184
O O_13_1 0.44855 0.38390 0.07522
Si Si2 0.23994 0.33243 0.00002
O O_22_1 0.27283 0.27283 0.00000
O O_22_2 0.15135 0.30269 0.02434
O O_24_1 0.34206 0.23780 0.07514
Si Si3 0.42489 0.41164 0.14203
O O_33_1 0.33333 0.38823 0.16667
O O_33_2 0.49899 0.50101 0.15903
O O_34_1 0.42532 0.34737 0.18296
Si Si4 0.26962 0.20101 0.12250
O O_44_1 0.26085 0.13043 0.16488
O O_45_1 0.20673 0.16551 0.08032
Si Si5 0.12412 0.12615 0.07231
O O_55_1 0.12042 0.12042 0.00000
O O_55_2 0.08715 0.17429 0.09861
O O_55_3 0.08758 0.04379 0.10411

_iza_sc_Energy_eV_TO2 = 0.503528

_iza_sc_FrameworkDensity = 23.218954

_iza_sc_avgTD10 = 890.800

loop_
_iza_sc_CoordinationSequence
1 4 9 19 38 59 79 108 147 192 243 299 356 412 471 536 
1 4 10 20 34 54 85 122 160 205 249 290 341 405 482 567 
1 4 11 22 38 59 86 115 147 193 246 301 360 420 484 554 
1 4 10 20 32 49 77 114 152 188 231 280 335 402 486 570 
1 4 9 16 26 40 61 95 142 189 228 264 307 361 432 528

loop_
_iza_sc_VertexSymbols
4.4.4.5.12.0
4.4.5.8_{3}.6.8
4.5.5.6.8.12
4.5.4.6.6.8_{2}
4.4.4.6.6.6

#MMJT_TO_anneal_parms 48 20.347607920 21.620837087 0.386103733 0.470745435 0.000001062 0.239936312 0.332434680 0.000015209 0.424894504 0.411643491 0.142029846 0.269620612 0.201006382 0.122504342 0.124117595 0.126150080 0.072307948 0.437299084 0.563231313 0.014920710 0.302199391 0.415679797 0.031835750 0.448552212 0.383900300 0.075220983 0.272833944 0.302693954 0.024341719 0.342057274 0.237803645 0.075139264 0.388234895 0.501012186 0.159025353 0.425315754 0.347365159 0.182958158 0.130425908 0.164881370 0.206728448 0.165506810 0.080317346 0.120417026 0.174293103 0.098611860 0.043792021 0.104106629 0.503528203
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 7 3
# 2 20 2
# 2 34 2
# 2 20 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4