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166_5_42946470 Dupes Run TOTOPOL

Structure Data

Name

166_5_42946470

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

25.760

UC volume (Å³)

6987.517

avg. TD₁₀

960

Lattice Parameters

18.870

22.658

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 62 93 130 168 209 259 318 384 454 536 621
VS T1	4.6.4.6_{2}.6_{2}.10
CS T2	1 4 10 22 39 55 77 119 165 202 252 317 379 444 526 612
VS T2	4.6.4.6.10_{2}.10_{13}
CS T3	1 4 11 21 36 62 91 121 164 220 274 323 386 461 534 616
VS T3	4.6.6.8_{2}.6.10_{8}
CS T4	1 4 8 17 36 59 85 123 164 203 256 318 377 445 530 617
VS T4	4.4.4.6_{2}.4.8
CS T5	1 4 9 17 31 53 81 113 150 193 243 301 365 431 500 581
VS T5	4.4.4.6.6.8_{3}

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_42946470_bgbmin.cif
# energy = 0.948759
#FD = 25.76 T-atoms/1000 Angstroms^3

_cell_length_a           18.8705
_cell_length_b           18.8705
_cell_length_c           22.6582
_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 0.45505 0.36435 0.00001
O O_11_1 0.38882 0.38882 0.00000
O O_11_2 0.54271 0.45729 -0.00365
O O_12_1 0.30578 0.47177 0.04179
O O_13_1 0.39244 0.32775 -0.06396
Si Si2 0.32974 0.51290 0.10773
O O_22_1 0.33333 0.46367 0.16667
O O_22_2 0.42048 0.57952 0.10177
O O_22_3 0.27965 0.55929 0.12050
Si Si3 0.24363 0.31654 0.10543
O O_33_1 0.16422 0.32843 0.09763
O O_34_1 0.21770 0.22530 0.08876
O O_35_1 0.24378 0.28331 0.17432
Si Si4 0.27524 0.21322 0.04923
O O_44_1 0.25605 0.25605 0.00000
O O_44_2 0.23901 0.11951 0.03238
O O_45_1 0.37360 0.26400 0.06587
Si Si5 0.41085 0.28322 0.13119
O O_55_1 0.33333 0.23150 0.16667
O O_55_2 0.46216 0.23108 0.14549

_iza_sc_Energy_eV_TO2 = 0.948759

_iza_sc_FrameworkDensity = 25.760303

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 55 77 119 165 202 252 317 379 444 526 612 
1 4 9 17 31 53 81 113 150 193 243 301 365 431 500 581 
1 4 11 21 36 62 91 121 164 220 274 323 386 461 534 616 
1 4 10 20 37 62 93 130 168 209 259 318 384 454 536 621 
1 4 8 17 36 59 85 123 164 203 256 318 377 445 530 617

loop_
_iza_sc_VertexSymbols
4.6.4.6.10_{2}.10_{13}
4.4.4.6.6.8_{3}
4.6.6.8_{2}.6.10_{8}
4.6.4.6_{2}.6_{2}.10
4.4.4.6_{2}.4.8

#MMJT_TO_anneal_parms 48 18.870452699 22.658244816 0.455049104 0.364349127 0.000006016 0.329736923 0.512903313 0.107726207 0.243630717 0.316535614 0.105425298 0.275241633 0.213216665 0.049231473 0.410847943 0.283223042 0.131193414 0.388819885 0.457294027 -0.003649741 0.305784542 0.471766230 0.041787085 0.392440153 0.327753433 -0.063956409 0.463667294 0.579520057 0.101774735 0.559293449 0.120500985 0.328432736 0.097626219 0.217701656 0.225296574 0.088763686 0.243784783 0.283313112 0.174322397 0.256049537 0.119507070 0.032375181 0.373599860 0.263997454 0.065865193 0.231495503 0.231078779 0.145491229 0.948758686
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 20 1
# 1 34 1
# 1 35 1
# 2 35 2
# 2 0 3
# 2 20 4
# 3 7 3
# 3 37 3
# 3 0 4
# 4 20 4
# 4 37 4