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166_5_42381780 Dupes Run TOTOPOL

Structure Data

Name

166_5_42381780

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

20.399

UC volume (Å³)

8824.047

avg. TD₁₀

831

Lattice Parameters

24.049

17.618

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 56 73 94 131 180 232 289 352 408 459 524
VS T1	4.4.4.6.12.22_{11}
CS T2	1 4 10 19 31 48 71 107 151 187 221 272 328 381 450 537
VS T2	4.6.4.6.8.8
CS T3	1 4 9 16 25 37 56 89 136 186 229 266 306 360 437 533
VS T3	4.4.4.8_{5}.6.6
CS T4	1 4 9 18 28 41 66 93 124 176 231 272 321 387 450 511
VS T4	4.4.4.6.8_{2}.8_{2}
CS T5	1 4 10 21 35 52 80 112 142 187 244 293 340 400 474 550
VS T5	4.6_{2}.4.8_{2}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
9.75	1.10	1.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_42381780_bgbmin.cif
# energy = 0.181061
#FD = 20.40 T-atoms/1000 Angstroms^3

_cell_length_a           24.0489
_cell_length_b           24.0489
_cell_length_c           17.6176
_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 0.46848 0.40786 0.04037
O O_11_1 0.40653 0.40653 0.00000
O O_11_2 0.53672 0.46328 0.00417
O O_12_1 0.46512 0.33730 0.04867
O O_13_1 0.20296 0.29783 0.20920
Si Si2 0.40930 0.27025 0.08873
O O_22_1 0.41750 0.20875 0.06420
O O_24_1 0.34409 0.26312 0.05173
O O_24_2 0.25753 0.19842 0.15066
Si Si3 0.19153 0.27252 0.12450
O O_33_1 0.14991 0.29981 0.08089
O O_34_1 0.26664 0.30462 0.09764
O O_35_1 0.15040 0.19193 0.12289
Si Si4 0.27256 0.24456 0.07475
O O_44_1 0.22373 0.22373 0.00000
Si Si5 0.11508 0.11637 0.09184
O O_55_1 0.11515 0.11515 0.00000
O O_55_2 0.04100 0.08200 0.11902
O O_55_3 0.14607 0.07303 0.12264

_iza_sc_Energy_eV_TO2 = 0.181061

_iza_sc_FrameworkDensity = 20.398800

_iza_sc_avgTD10 = 830.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 56 73 94 131 180 232 289 352 408 459 524 
1 4 10 21 35 52 80 112 142 187 244 293 340 400 474 550 
1 4 9 18 28 41 66 93 124 176 231 272 321 387 450 511 
1 4 10 19 31 48 71 107 151 187 221 272 328 381 450 537 
1 4 9 16 25 37 56 89 136 186 229 266 306 360 437 533

loop_
_iza_sc_VertexSymbols
4.4.4.6.12.22_{11}
4.6_{2}.4.8_{2}.6.6_{2}
4.4.4.6.8_{2}.8_{2}
4.6.4.6.8.8
4.4.4.8_{5}.6.6

#MMJT_TO_anneal_parms 48 24.048931901 17.617556591 0.468475108 0.407860842 0.040366856 0.409304380 0.270248772 0.088732548 0.191531301 0.272520413 0.124498556 0.272563554 0.244555181 0.074754150 0.115083002 0.116373775 0.091844688 0.406530131 0.463281654 0.004169809 0.465124208 0.337301206 0.048668091 0.202963941 0.297833815 0.209195899 0.208751589 0.064204663 0.344086035 0.263122832 0.051725900 0.257525821 0.198421264 0.150662885 0.299813224 0.080892170 0.266642068 0.304616902 0.097644609 0.150402295 0.191927610 0.122893894 0.223731543 0.115151594 0.081996971 0.119024164 0.073033610 0.122642153 0.181060503
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 37 1
# 1 0 3
# 1 20 3
# 2 35 2
# 2 0 3
# 2 0 4
# 3 7 3
# 4 7 4
# 4 35 4
# 4 37 4