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166_4_736529 Dupes Run TOTOPOL

Structure Data

Name

166_4_736529

Type Code

SBT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

13.621

UC volume (Å³)

10571.830

avg. TD₁₀

618

Lattice Parameters

17.277

40.894

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 41 56 75 100 127 157 195 232 268 311 353
VS T1	4.4.4.12_{6}.6_{2}.8_{4}
CS T2	1 4 9 16 25 38 58 84 111 135 157 182 215 259 313 369
VS T2	4.4.4.6.6.12
CS T3	1 4 9 16 24 35 53 77 104 130 153 178 213 262 320 375
VS T3	4.6.4.6.4.8_{7}
CS T4	1 4 9 17 27 39 55 75 100 127 156 192 228 264 307 350
VS T4	4.4.4.8.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
11.08	7.21	5.72

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_736529_bgbmin.cif
# energy = 0.003800
#FD = 13.62 T-atoms/1000 Angstroms^3

_cell_length_a           17.2774
_cell_length_b           17.2774
_cell_length_c           40.8943
_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 0.30711 0.24315 0.02941
O O_11_1 0.24564 0.24564 0.00000
O O_11_2 0.28150 0.14075 0.03630
O O_12_1 0.28863 0.28440 0.06216
O O_13_1 0.41159 0.30200 0.01971
Si Si2 0.27263 0.36785 0.06892
O O_22_1 0.16790 0.33579 0.06367
O O_23_1 0.33251 0.44760 0.04361
O O_24_1 0.30180 0.40298 0.10605
Si Si3 0.33191 0.48811 0.00799
O O_33_1 0.43138 0.56862 -0.00047
O O_33_2 0.26300 0.52601 0.00820
Si Si4 0.33282 0.49039 0.12880
O O_44_1 0.33333 0.46323 0.16667
O O_44_2 0.43241 0.56759 0.11827
O O_44_3 0.26358 0.52715 0.12429

_iza_sc_Energy_eV_TO2 = 0.003800

_iza_sc_FrameworkDensity = 13.621165

_iza_sc_avgTD10 = 617.250

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 41 56 75 100 127 157 195 232 268 311 353 
1 4 9 17 27 39 55 75 100 127 156 192 228 264 307 350 
1 4 9 16 24 35 53 77 104 130 153 178 213 262 320 375 
1 4 9 16 25 38 58 84 111 135 157 182 215 259 313 369

loop_
_iza_sc_VertexSymbols
4.4.4.12_{6}.6_{2}.8_{4}
4.4.4.8.6.6_{2}
4.6.4.6.4.8_{7}
4.4.4.6.6.12

#MMJT_TO_anneal_parms 40 17.277364858 40.894282019 0.307105927 0.243148669 0.029407049 0.272630325 0.367848714 0.068917332 0.331913787 0.488108782 0.007985065 0.332821136 0.490390193 0.128804373 0.245637742 0.140749114 0.036302663 0.288628676 0.284400015 0.062157525 0.411591845 0.301995840 0.019713491 0.335794897 0.063666502 0.332507331 0.447601602 0.043607997 0.301796761 0.402977015 0.106048538 0.568616134 -0.000472073 0.526009905 0.008196853 0.463232267 0.567594809 0.118265766 0.527151077 0.124286897 0.003799807
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 37 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 20 3
# 3 34 3
# 3 35 3