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166_5_86151252 Dupes Run TOTOPOL

Structure Data

Name

166_5_86151252

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.457

UC volume (Å³)

6623.877

avg. TD₁₀

820

Lattice Parameters

20.381

18.414

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 29 46 70 100 132 171 216 258 302 362 438 508
VS T1	4.5.4.5_{2}.10_{2}.0
CS T2	1 4 10 18 35 58 77 103 142 187 230 272 322 383 450 522
VS T2	4.5.4.6.5_{2}.10
CS T3	1 4 11 21 31 43 63 96 135 169 202 247 306 367 423 486
VS T3	4.6_{2}.5.6.6.6_{2}
CS T4	1 4 10 20 34 53 80 109 137 176 223 276 327 381 450 515
VS T4	4.6_{2}.4.10_{3}.5.12
CS T5	1 4 12 20 30 48 72 104 136 166 210 258 314 376 430 492
VS T5	5.5.6.6.6_{2}.10_{3}

Topological Spheres data

D_i	D_f	D_sf
7.51	0.97	0.97

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_86151252_bgbmin.cif
# energy = 0.255295
#FD = 24.46 T-atoms/1000 Angstroms^3

_cell_length_a           20.3807
_cell_length_b           20.3807
_cell_length_c           18.4138
_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 0.38646 0.26492 0.09697
O O_11_1 0.33333 0.25001 0.16667
O O_11_2 0.37045 0.18522 0.05895
O O_12_1 0.46377 0.29545 0.12193
O O_13_1 0.40068 0.34053 0.05105
Si Si2 0.53092 0.33284 0.16667
O O_22_1 0.57989 0.42011 0.14319
O O_22_2 0.57779 0.28889 0.15493
O O_25_1 0.16298 0.15363 0.07703
Si Si3 0.42001 0.42109 0.09193
O O_33_1 0.49875 0.50125 0.06845
O O_34_1 0.34055 0.42342 0.08481
O O_34_2 0.23438 0.30980 0.15791
Si Si4 0.24901 0.35390 0.08285
O O_44_1 0.19631 0.39262 0.08294
O O_45_1 0.21969 0.28679 0.01785
Si Si5 0.20066 0.20066 0.00000

_iza_sc_Energy_eV_TO2 = 0.255295

_iza_sc_FrameworkDensity = 24.456958

_iza_sc_avgTD10 = 819.222

loop_
_iza_sc_CoordinationSequence
1 4 10 18 29 46 70 100 132 171 216 258 302 362 438 508 
1 4 11 21 31 43 63 96 135 169 202 247 306 367 423 486 
1 4 10 18 35 58 77 103 142 187 230 272 322 383 450 522 
1 4 10 20 34 53 80 109 137 176 223 276 327 381 450 515 
1 4 12 20 30 48 72 104 136 166 210 258 314 376 430 492

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.10_{2}.0
4.6_{2}.5.6.6.6_{2}
4.5.4.6.5_{2}.10
4.6_{2}.4.10_{3}.5.12
5.5.6.6.6_{2}.10_{3}

#MMJT_TO_anneal_parms 44 20.380717682 18.413781753 0.386464244 0.264920803 0.096969738 0.530916107 0.332844995 0.166666602 0.420013471 0.421085790 0.091932236 0.249012130 0.353903353 0.082846290 0.200656412 0.250005714 0.185224102 0.058946513 0.463772160 0.295449073 0.121932307 0.400678449 0.340525590 0.051053254 0.420113255 0.143193845 0.288892519 0.154933402 0.162977693 0.153633086 0.077026032 0.501251572 0.068449459 0.340549129 0.423421797 0.084805651 0.234380690 0.309799651 0.157905377 0.392624563 0.082936584 0.219693654 0.286788636 0.017849350 0.255295145
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 12
# 0 20 0
# 0 37 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 37 1
# 1 20 4
# 2 34 2
# 2 0 3
# 2 20 3
# 3 35 3
# 3 0 4