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166_5_73220233 Dupes Run TOTOPOL

Structure Data

Name

166_5_73220233

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

24.153

UC volume (Å³)

7452.467

avg. TD₁₀

1081

Lattice Parameters

22.202

17.458

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 41 62 95 135 180 230 286 358 438 514 584 667
VS T1	4.6.4.6_{2}.6.6
CS T2	1 4 12 23 38 64 95 138 180 228 289 359 434 506 583 670
VS T2	5.6.5.6.6.6_{2}
CS T3	1 4 11 24 43 68 100 140 191 247 303 361 428 512 605 698
VS T3	4.6.5.6.6.6
CS T4	1 4 11 22 39 64 95 134 178 230 295 364 433 505 582 668
VS T4	4.5.6.6.6.6_{2}
CS T5	1 4 10 21 39 63 91 130 180 231 286 349 418 498 588 671
VS T5	4.5.4.6_{2}.8.10

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_73220233_bgbmin.cif
# energy = 0.461996
#FD = 24.15 T-atoms/1000 Angstroms^3

_cell_length_a           22.2017
_cell_length_b           22.2017
_cell_length_c           17.4581
_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 0.27543 0.23817 0.13038
O O_11_1 0.33333 0.22481 0.16667
O O_12_1 0.26651 0.29303 0.18026
O O_13_1 0.32037 0.27156 0.04799
O O_14_1 0.47057 0.30695 0.19601
Si Si2 0.22810 0.33498 0.16663
O O_22_1 0.14541 0.29083 0.18397
O O_23_1 0.23282 0.34533 0.07945
O O_25_1 0.40434 0.47058 0.10306
Si Si3 0.37396 0.24946 0.00170
O O_33_1 0.36430 0.18215 0.04153
O O_35_1 0.29505 0.45496 0.02812
Si Si4 0.52569 0.33477 0.12093
O O_44_1 0.60511 0.39489 0.14847
O O_44_2 0.52836 0.26418 0.08925
O O_45_1 0.37617 0.50309 -0.05448
Si Si5 0.37572 0.50756 0.03929
O O_55_1 0.40858 0.59142 0.05998

_iza_sc_Energy_eV_TO2 = 0.461996

_iza_sc_FrameworkDensity = 24.153028

_iza_sc_avgTD10 = 1080.000

loop_
_iza_sc_CoordinationSequence
1 4 12 23 38 64 95 138 180 228 289 359 434 506 583 670 
1 4 10 23 41 62 95 135 180 230 286 358 438 514 584 667 
1 4 11 22 39 64 95 134 178 230 295 364 433 505 582 668 
1 4 11 24 43 68 100 140 191 247 303 361 428 512 605 698 
1 4 10 21 39 63 91 130 180 231 286 349 418 498 588 671

loop_
_iza_sc_VertexSymbols
5.6.5.6.6.6_{2}
4.6.4.6_{2}.6.6
4.5.6.6.6.6_{2}
4.6.5.6.6.6
4.5.4.6_{2}.8.10

#MMJT_TO_anneal_parms 49 22.201721527 17.458100110 0.275431440 0.238168155 0.130376925 0.228099052 0.334977179 0.166625007 0.373957064 0.249460521 0.001704902 0.525687414 0.334769085 0.120927084 0.375723743 0.507557306 0.039294411 0.224807915 0.266507069 0.293032297 0.180261441 0.320368719 0.271563133 0.047985666 0.470569759 0.306947392 0.196006170 0.290827712 0.183968221 0.232821581 0.345327483 0.079446766 0.404342616 0.470580901 0.103061222 0.182151687 0.041533234 0.295053313 0.454963813 0.028123434 0.394888916 0.148465877 0.264181376 0.089250962 0.376165539 0.503093869 -0.054484030 0.591423456 0.059980880 0.461996141
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 13
# 0 20 0
# 0 0 1
# 0 0 2
# 0 20 3
# 1 35 1
# 1 7 2
# 1 20 4
# 2 37 2
# 2 7 4
# 3 34 3
# 3 37 3
# 3 7 4
# 4 34 4