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166_4_967294 Dupes Run TOTOPOL

Structure Data

Name

166_4_967294

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

20.068

UC volume (Å³)

7175.504

avg. TD₁₀

840

Lattice Parameters

15.905

32.755

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 53 78 109 143 176 211 254 307 365 423 482
VS T1	4.6.4.6_{2}.6.6
CS T2	1 4 11 21 35 54 80 107 136 173 217 263 306 359 419 482
VS T2	4.6_{2}.6.6.6.6_{2}
CS T3	1 4 11 23 39 58 78 103 135 173 217 263 311 360 415 480
VS T3	4.6.6.6_{3}.6_{2}.6_{3}
CS T4	1 4 10 19 32 52 79 110 141 174 213 258 308 361 418 480
VS T4	4.6_{2}.4.6_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
8.40	1.82	1.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_967294_bgbmin.cif
# energy = 0.003876
#FD = 20.07 T-atoms/1000 Angstroms^3

_cell_length_a           15.9046
_cell_length_b           15.9046
_cell_length_c           32.7549
_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 0.33312 0.47729 0.05891
O O_11_1 0.44058 0.55942 0.07310
O O_11_2 0.26036 0.52073 0.06128
O O_12_1 0.29528 0.38505 0.08911
O O_13_1 0.44433 0.33735 -0.01253
Si Si2 0.33861 0.31657 0.10299
O O_23_1 0.38192 0.28976 0.06341
O O_24_1 0.42558 0.37337 0.13567
O O_24_2 0.41419 0.29985 0.20923
Si Si3 0.47700 0.33276 0.03391
O O_33_1 0.55890 0.44110 0.04857
O O_33_2 0.52192 0.26096 0.03569
Si Si4 0.47498 0.33101 0.16667
O O_44_1 0.58645 0.41355 0.17571
O O_44_2 0.47266 0.23633 0.14676

_iza_sc_Energy_eV_TO2 = 0.003876

_iza_sc_FrameworkDensity = 20.068358

_iza_sc_avgTD10 = 838.750

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 78 109 143 176 211 254 307 365 423 482 
1 4 11 21 35 54 80 107 136 173 217 263 306 359 419 482 
1 4 10 19 32 52 79 110 141 174 213 258 308 361 418 480 
1 4 11 23 39 58 78 103 135 173 217 263 311 360 415 480

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.6
4.6_{2}.6.6.6.6_{2}
4.6_{2}.4.6_{2}.6.6
4.6.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 41 15.904565622 32.754909469 0.333116073 0.477287466 0.058914855 0.338610561 0.316574640 0.102989641 0.477000910 0.332756187 0.033912563 0.474977221 0.331011237 0.166666044 0.559421418 0.073097775 0.520728499 0.061279149 0.295281368 0.385047314 0.089111212 0.444330753 0.337350145 -0.012529445 0.381921201 0.289755133 0.063412253 0.425576919 0.373372090 0.135666340 0.414193456 0.299847173 0.209229696 0.441098202 0.048566061 0.260958052 0.035687889 0.413552546 0.175706797 0.236332456 0.146764315 0.003876172
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 34 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 0 2
# 1 0 3
# 1 20 3
# 2 34 2
# 2 37 2
# 3 34 3
# 3 37 3