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166_5_50597626 Dupes Run TOTOPOL

Structure Data

Name

166_5_50597626

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

24.670

UC volume (Å³)

7296.433

avg. TD₁₀

905

Lattice Parameters

16.595

30.593

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 57 84 117 156 195 234 275 328 397 468 532
VS T1	4.6_{2}.5.6.6.6
CS T2	1 4 11 21 34 54 83 116 150 187 233 281 332 389 455 526
VS T2	4.6_{2}.5.6.6.6_{2}
CS T3	1 4 10 21 36 57 83 116 154 195 233 280 332 390 454 528
VS T3	4.5.4.5.6.12
CS T4	1 4 11 23 41 62 86 112 143 185 236 291 346 402 463 524
VS T4	4.6.6.6_{3}.6_{2}.6_{3}
CS T5	1 4 11 22 37 59 83 113 149 187 228 284 345 401 450 524
VS T5	4.5.6.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_50597626_bgbmin.cif
# energy = 0.935978
#FD = 24.67 T-atoms/1000 Angstroms^3

_cell_length_a           16.5952
_cell_length_b           16.5952
_cell_length_c           30.5925
_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 0.28303 0.37910 0.00563
O O_11_1 0.28183 0.28183 0.00000
O O_11_2 0.17741 0.35481 0.00703
O O_12_1 0.33480 0.43139 0.05095
O O_13_1 0.33562 0.44228 -0.03593
Si Si2 0.33607 0.47970 0.09730
O O_22_1 0.40766 0.59234 0.09232
O O_22_2 0.23025 0.46050 0.10884
O O_24_1 0.28413 0.39366 0.19883
Si Si3 0.47614 0.33329 0.08468
O O_33_1 0.57533 0.42467 0.09267
O O_33_2 0.48842 0.24421 0.09125
O O_34_1 0.26380 0.25977 0.21313
Si Si4 0.29998 0.31759 0.16667
O O_45_1 0.19122 0.23410 0.16493
O O_45_2 0.37774 0.30977 0.20336
Si Si5 0.17964 0.18329 0.12640
O O_55_1 0.09720 0.19440 0.10080
O O_55_2 0.15503 0.07752 0.13758

_iza_sc_Energy_eV_TO2 = 0.935978

_iza_sc_FrameworkDensity = 24.669737

_iza_sc_avgTD10 = 904.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 83 116 154 195 233 280 332 390 454 528 
1 4 11 22 37 57 84 117 156 195 234 275 328 397 468 532 
1 4 11 21 34 54 83 116 150 187 233 281 332 389 455 526 
1 4 11 22 37 59 83 113 149 187 228 284 345 401 450 524 
1 4 11 23 41 62 86 112 143 185 236 291 346 402 463 524

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12
4.6_{2}.5.6.6.6
4.6_{2}.5.6.6.6_{2}
4.5.6.6.6.6_{2}
4.6.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 50 16.595158669 30.592468886 0.283034417 0.379096498 0.005632361 0.336066792 0.479697229 0.097296398 0.476140001 0.333285421 0.084679915 0.299979329 0.317586594 0.166666428 0.179640998 0.183293941 0.126396274 0.281826383 0.354813079 0.007034970 0.334796360 0.431393883 0.050946754 0.335618106 0.442280704 -0.035933921 0.592339054 0.092323185 0.460497442 0.108842844 0.284132075 0.393663723 0.198826690 0.424672098 0.092673904 0.244210180 0.091248151 0.263797108 0.259773819 0.213132120 0.191222812 0.234103661 0.164929535 0.377739706 0.309768452 0.203362919 0.194395968 0.100797738 0.077516797 0.137584307 0.935977966
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 20 3
# 2 34 2
# 2 37 2
# 2 20 3
# 3 0 4
# 3 20 4
# 4 35 4
# 4 37 4