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166_5_99335652 Dupes Run TOTOPOL

Structure Data

Name

166_5_99335652

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

21.563

UC volume (Å³)

6678.180

avg. TD₁₀

1042

Lattice Parameters

24.108

13.268

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 44 72 100 133 182 235 289 347 413 496 582 666
VS T1	4.8.5.8_{2}.5_{2}.6
CS T2	1 4 11 23 38 64 101 140 180 224 282 347 419 490 563 656
VS T2	4.5.5.8.6.8_{2}
CS T3	1 4 12 24 46 69 94 135 174 226 290 338 414 488 554 659
VS T3	5.5.5.5.8_{2}.10_{3}
CS T4	1 4 12 22 42 63 94 137 180 226 282 348 418 498 566 644
VS T4	5.5.5.5.8.8
CS T5	1 4 9 16 27 46 77 119 166 211 257 314 385 465 541 619
VS T5	4.4.4.6.5.6

Topological Spheres data

D_i	D_f	D_sf
8.15	0.96	0.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_99335652_bgbmin.cif
# energy = 0.236635
#FD = 21.56 T-atoms/1000 Angstroms^3

_cell_length_a           24.1079
_cell_length_b           24.1079
_cell_length_c           13.2681
_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 0.47543 0.39993 0.00002
O O_11_1 0.44368 0.44368 0.00000
O O_11_2 0.55310 0.44690 0.02747
O O_12_1 0.42867 0.33006 0.06716
O O_15_1 0.38244 0.46401 0.11735
Si Si2 0.42283 0.27502 0.15045
O O_22_1 0.39446 0.19723 0.11825
O O_23_1 0.16982 0.13877 0.18284
O O_24_1 0.26785 0.21999 0.07040
Si Si3 0.11309 0.11390 0.10750
O O_33_1 0.14195 0.14195 0.00000
O O_33_2 0.07172 0.14345 0.14620
O O_33_3 0.07402 0.03701 0.10629
Si Si4 0.28156 0.28156 0.00000
O O_45_1 0.29910 0.34006 0.07935
Si Si5 0.33333 0.39500 0.16667

_iza_sc_Energy_eV_TO2 = 0.236635

_iza_sc_FrameworkDensity = 21.562713

_iza_sc_avgTD10 = 1041.250

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 72 100 133 182 235 289 347 413 496 582 666 
1 4 11 23 38 64 101 140 180 224 282 347 419 490 563 656 
1 4 9 16 27 46 77 119 166 211 257 314 385 465 541 619 
1 4 12 22 42 63 94 137 180 226 282 348 418 498 566 644 
1 4 12 24 46 69 94 135 174 226 290 338 414 488 554 659

loop_
_iza_sc_VertexSymbols
4.8.5.8_{2}.5_{2}.6
4.5.5.8.6.8_{2}
4.4.4.6.5.6
5.5.5.5.8.8
5.5.5.5.8_{2}.10_{3}

#MMJT_TO_anneal_parms 38 24.107899187 13.268130016 0.475426398 0.399933556 0.000022181 0.422825332 0.275019299 0.150448018 0.113091267 0.113898402 0.107495638 0.281562815 0.395003011 0.443683854 0.446903691 0.027472100 0.428668293 0.330063262 0.067161748 0.382440806 0.464006092 0.117354180 0.197227910 0.118247925 0.169816401 0.138770907 0.182839452 0.267845194 0.219985142 0.070399454 0.141950991 0.143446103 0.146200449 0.037012468 0.106288252 0.299099793 0.340058017 0.079351485 0.236634784
# Graph Descriptor
# 166
# 5
# 0 0 0 4 5 
# 11
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 4
# 1 37 1
# 1 20 2
# 1 20 3
# 2 7 2
# 2 35 2
# 2 37 2
# 3 0 4