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166_5_37885656 Dupes Run TOTOPOL

Structure Data

Name

166_5_37885656

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.339

UC volume (Å³)

7395.523

avg. TD₁₀

886

Lattice Parameters

20.905

19.541

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 46 68 102 140 176 218 271 333 400 471 546
VS T1	4.6.4.6_{2}.8.10
CS T2	1 4 10 21 36 57 88 126 166 207 253 305 368 444 519 589
VS T2	4.4.6_{2}.8.8_{2}.10_{3}
CS T3	1 4 9 17 30 49 72 98 132 175 219 262 313 381 462 545
VS T3	4.4.4.6.6.8
CS T4	1 4 9 18 35 60 86 112 147 196 256 315 367 421 487 571
VS T4	4.4.4.6_{2}.10_{4}.12
CS T5	1 4 10 20 36 57 79 107 147 197 251 305 359 420 495 578
VS T5	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.75	0.89	0.87

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_37885656_bgbmin.cif
# energy = 0.255871
#FD = 24.34 T-atoms/1000 Angstroms^3

_cell_length_a           20.9050
_cell_length_b           20.9050
_cell_length_c           19.5406
_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 0.39302 0.47980 0.00001
O O_11_1 0.43932 0.43932 0.00000
O O_11_2 0.44090 0.55910 -0.04053
O O_12_1 0.37410 0.49376 0.07265
O O_13_1 0.31705 0.41990 -0.03097
Si Si2 0.33311 0.53843 0.08614
O O_22_1 0.33333 0.54540 0.16667
O O_22_2 0.38009 0.61991 0.05302
O O_22_3 0.24877 0.49754 0.05818
Si Si3 0.24392 0.34808 0.00000
O O_33_1 0.18505 0.37009 -0.01968
O O_34_1 0.27536 0.22208 0.04809
O O_35_1 0.23787 0.33474 0.08315
Si Si4 0.25626 0.19787 0.12899
O O_44_1 0.33333 0.22849 0.16667
O O_44_2 0.21335 0.10667 0.13665
O O_45_1 0.44813 0.35548 0.16380
Si Si5 0.42533 0.42081 0.16667
O O_55_1 0.33333 0.38941 0.16667
O O_55_2 0.49311 0.50689 0.14127

_iza_sc_Energy_eV_TO2 = 0.255871

_iza_sc_FrameworkDensity = 24.339080

_iza_sc_avgTD10 = 885.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 32 46 68 102 140 176 218 271 333 400 471 546 
1 4 9 17 30 49 72 98 132 175 219 262 313 381 462 545 
1 4 10 20 36 57 79 107 147 197 251 305 359 420 495 578 
1 4 9 18 35 60 86 112 147 196 256 315 367 421 487 571 
1 4 10 21 36 57 88 126 166 207 253 305 368 444 519 589

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.8.10
4.4.4.6.6.8
4.6.4.6.6.6
4.4.4.6_{2}.10_{4}.12
4.4.6_{2}.8.8_{2}.10_{3}

#MMJT_TO_anneal_parms 48 20.905000400 19.540575967 0.393024483 0.479796909 0.000005970 0.333111008 0.538428547 0.086135645 0.243918163 0.348082614 0.000002352 0.256262406 0.197873659 0.128986553 0.425325309 0.420812906 0.166666665 0.439323192 0.559096788 -0.040528210 0.374100263 0.493756582 0.072649709 0.317054142 0.419902419 -0.030967526 0.545397477 0.619909266 0.053020239 0.497535112 0.058179718 0.370090305 -0.019684398 0.275364475 0.222084326 0.048085445 0.237873910 0.334740489 0.083146237 0.228488488 0.106674601 0.136647520 0.448130884 0.355475116 0.163801534 0.389410942 0.506889479 0.141273999 0.255870881
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 34 1
# 1 35 1
# 2 35 2
# 2 7 3
# 2 20 4
# 3 20 3
# 3 37 3
# 3 20 4
# 4 20 4
# 4 34 4