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166_4_1299169 Dupes Run TOTOPOL

Structure Data

Name

166_4_1299169

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

18.843

UC volume (Å³)

5731.529

avg. TD₁₀

829

Lattice Parameters

15.945

26.031

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 23 36 53 78 108 142 178 218 259 308 369 432 486
VS T1	6.10_{4}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 10 20 35 52 73 105 141 173 208 260 322 367 411 487
VS T2	4.6.4.6.4.6_{2}
CS T3	1 4 10 18 32 52 76 100 130 170 217 262 311 369 429 482
VS T3	4_{2}.6.6_{2}.6_{3}.6_{3}.6_{3}
CS T4	1 4 10 19 36 59 84 106 134 176 224 265 308 365 430 486
VS T4	4_{2}.6.6_{2}.6_{2}.6_{3}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
5.58	4.07	2.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_1299169_bgbmin.cif
# energy = 0.003701
#FD = 18.84 T-atoms/1000 Angstroms^3

_cell_length_a           15.9450
_cell_length_b           15.9450
_cell_length_c           26.0310
_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 0.47943 0.33369 0.13057
O O_11_1 0.55885 0.44115 0.11110
O O_11_2 0.52043 0.26021 0.12106
O O_12_1 0.37997 0.29621 0.09867
O O_12_2 0.45957 0.33716 0.19129
Si Si2 0.27750 0.29369 0.10175
O O_23_1 0.22754 0.26893 0.04564
O O_24_1 0.29516 0.39824 0.11996
Si Si3 0.18919 0.18919 0.00000
O O_33_1 0.17395 0.08698 0.02170
Si Si4 0.33333 0.47574 0.16667
O O_44_1 0.24524 0.49048 0.18687

_iza_sc_Energy_eV_TO2 = 0.003701

_iza_sc_FrameworkDensity = 18.843119

_iza_sc_avgTD10 = 828.333

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 52 76 100 130 170 217 262 311 369 429 482 
1 4 10 20 35 52 73 105 141 173 208 260 322 367 411 487 
1 4 12 23 36 53 78 108 142 178 218 259 308 369 432 486 
1 4 10 19 36 59 84 106 134 176 224 265 308 365 430 486

loop_
_iza_sc_VertexSymbols
4_{2}.6.6_{2}.6_{3}.6_{3}.6_{3}
4.6.4.6.4.6_{2}
6.10_{4}.6_{2}.6_{2}.6_{2}.6_{2}
4_{2}.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 30 15.944999786 26.031026801 0.479431714 0.333686118 0.130569220 0.277502869 0.293686960 0.101750628 0.189185136 0.475741897 0.441147679 0.111096111 0.260213876 0.121063444 0.379974468 0.296205098 0.098671196 0.459569178 0.337155613 0.191294226 0.227537787 0.268927051 0.045642305 0.295162570 0.398237571 0.119961293 0.086977389 0.021700064 0.490476459 0.186865732 0.003700781
# Graph Descriptor
# 166
# 4
# 0 0 4 5 
# 8
# 0 34 0
# 0 37 0
# 0 0 1
# 0 20 1
# 1 0 2
# 1 0 3
# 2 25 2
# 3 28 3