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166_4_403264 Dupes Run TOTOPOL

Structure Data

Name

166_4_403264

Type Code

SAT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

18.462

UC volume (Å³)

7799.942

avg. TD₁₀

764

Lattice Parameters

12.759

55.325

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444
VS T1	4.4.4.6.6.8
CS T2	1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435
VS T2	4.6.4.8.6.6

Topological Spheres data

D_i	D_f	D_sf
6.46	2.67	2.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_403264_bgbmin.cif
# energy = 0.404722
#FD = 18.46 T-atoms/1000 Angstroms^3

_cell_length_a           12.7591
_cell_length_b           12.7591
_cell_length_c           55.3249
_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 0.33619 0.42695 0.02244
O O_11_1 0.36946 0.36946 0.00000
O O_11_2 0.42833 0.57167 0.02299
O O_11_3 0.19956 0.39911 0.01917
O O_12_1 0.34628 0.36529 0.04689
Si Si2 0.42126 0.33518 0.06620
O O_22_1 0.56450 0.43550 0.06428
O O_22_2 0.40084 0.20042 0.06102
O O_23_1 0.36939 0.34117 0.09290
Si Si3 0.41310 0.32705 0.11952
O O_33_1 0.53315 0.46685 0.12663
O O_33_2 0.46102 0.23051 0.11430
O O_34_1 0.38040 0.30837 0.19565
Si Si4 0.43264 0.33767 0.16667
O O_44_1 0.33333 0.37839 0.16667
O O_44_2 0.56375 0.43625 0.17172
O O_44_3 0.43546 0.21773 0.15874

_iza_sc_Energy_eV_TO2 = 0.404722

_iza_sc_FrameworkDensity = 18.461712

_iza_sc_avgTD10 = 763.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444 
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.6
4.4.4.6.6.8
4.4.4.6.6.8
4.6.4.8.6.6

#MMJT_TO_anneal_parms 41 12.759086531 55.324909740 0.336187814 0.426952288 0.022444251 0.421263799 0.335175886 0.066199199 0.413100727 0.327050711 0.119515197 0.432640148 0.337666946 0.166666506 0.369458584 0.571667291 0.022993196 0.399114359 0.019171896 0.346283542 0.365288145 0.046888706 0.435497845 0.064275347 0.200417602 0.061019586 0.369389523 0.341170918 0.092902716 0.466852835 0.126630559 0.230509915 0.114303766 0.380395133 0.308371919 0.195649100 0.378385001 0.436245009 0.171724170 0.217731546 0.158740933 0.404721723
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 13
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 37 2
# 2 20 3
# 3 20 3
# 3 34 3
# 3 37 3