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166_4_599034 Dupes Run TOTOPOL

Structure Data

Name

166_4_599034

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

20.776

UC volume (Å³)

6931.242

avg. TD₁₀

916

Lattice Parameters

16.875

28.106

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T1	4.6.4.6.6.6_{2}
CS T2	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T2	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.76	2.71	1.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_599034_bgbmin.cif
# energy = 0.002446
#FD = 20.78 T-atoms/1000 Angstroms^3

_cell_length_a           16.8750
_cell_length_b           16.8750
_cell_length_c           28.1056
_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 0.17906 0.17990 0.05386
O O_11_1 0.21365 0.21365 0.00000
O O_11_2 0.06942 0.13885 0.05693
O O_11_3 0.20314 0.10157 0.06878
O O_12_1 0.23029 0.26602 0.08978
Si Si2 0.33336 0.33161 0.10927
O O_22_1 0.33333 0.32599 0.16667
O O_23_1 0.36874 0.43618 0.09280
O O_24_1 0.40066 0.29789 0.08759
Si Si3 0.33418 0.48724 0.05638
O O_33_1 0.40316 0.59684 0.05904
O O_33_2 0.23202 0.46404 0.07126
O O_34_1 0.45181 0.33287 -0.00265
Si Si4 0.48625 0.33238 0.05120
O O_44_1 0.56514 0.43486 0.06574
O O_44_2 0.52702 0.26351 0.05414

_iza_sc_Energy_eV_TO2 = 0.002446

_iza_sc_FrameworkDensity = 20.775619

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 40 16.874951771 28.105596848 0.179056397 0.179899280 0.053859279 0.333363137 0.331614587 0.109267813 0.334177460 0.487236958 0.056384188 0.486245217 0.332383102 0.051195864 0.213653669 0.138849797 0.056931708 0.101568522 0.068784649 0.230293710 0.266024051 0.089779940 0.325991204 0.368743655 0.436181284 0.092798331 0.400657903 0.297886835 0.087593000 0.596842485 0.059044139 0.464038834 0.071258419 0.451810905 0.332867755 -0.002652727 0.434859052 0.065742032 0.263511855 0.054136192 0.002445612
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 2 7 3
# 3 34 3
# 3 37 3