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166_4_855234 Dupes Run TOTOPOL

Structure Data

Name

166_4_855234

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

24.428

UC volume (Å³)

5894.788

avg. TD₁₀

868

Lattice Parameters

13.886

35.301

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 52 73 101 143 194 240 278 321 381 460 545
VS T1	4.4.4.8_{3}.12_{2}.0
CS T2	1 4 10 20 35 57 85 117 151 188 233 287 348 411 474 539
VS T2	4.6.4.6_{2}.6_{2}.8
CS T3	1 4 9 18 33 53 76 104 142 187 234 282 330 387 458 535
VS T3	4.4.4.8_{2}.8.12_{2}
CS T4	1 4 9 17 29 47 73 106 144 183 223 270 327 391 454 516
VS T4	4.6.4.8.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.03	1.11	0.83

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_855234_bgbmin.cif
# energy = 0.192586
#FD = 24.43 T-atoms/1000 Angstroms^3

_cell_length_a           13.8859
_cell_length_b           13.8859
_cell_length_c           35.3012
_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 0.33569 0.46831 0.12125
O O_11_1 0.33333 0.47343 0.16667
O O_11_2 0.40540 0.59460 0.10560
O O_11_3 0.20571 0.41142 0.10605
O O_12_1 0.40757 0.40461 0.11042
Si Si2 0.36444 0.27830 0.12200
O O_22_1 0.33333 0.26474 0.16667
O O_22_2 0.44176 0.22088 0.11326
O O_23_1 0.26228 0.22485 0.09361
Si Si3 0.29690 0.24644 0.04807
O O_33_1 0.24287 0.12143 0.02866
O O_34_1 0.26432 0.33519 0.03066
O O_34_2 0.31396 0.42975 -0.03808
Si Si4 0.32758 0.45770 0.00765
O O_44_1 0.45670 0.54330 0.02050
O O_44_2 0.26058 0.52116 0.01715

_iza_sc_Energy_eV_TO2 = 0.192586

_iza_sc_FrameworkDensity = 24.428375

_iza_sc_avgTD10 = 866.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 47 73 106 144 183 223 270 327 391 454 516 
1 4 9 18 33 52 73 101 143 194 240 278 321 381 460 545 
1 4 9 18 33 53 76 104 142 187 234 282 330 387 458 535 
1 4 10 20 35 57 85 117 151 188 233 287 348 411 474 539

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.8_{2}
4.4.4.8_{3}.12_{2}.0
4.4.4.8_{2}.8.12_{2}
4.6.4.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 40 13.885888869 35.301235613 0.335688158 0.468314594 0.121253098 0.364439502 0.278301074 0.121995557 0.296896123 0.246441147 0.048067198 0.327578479 0.457703580 0.007646765 0.473425769 0.594602569 0.105601455 0.411422199 0.106049909 0.407568902 0.404612882 0.110422139 0.264737584 0.220881401 0.113257239 0.262283857 0.224853829 0.093611736 0.121433914 0.028657357 0.264318318 0.335193728 0.030656283 0.313957060 0.429745131 -0.038076543 0.543298594 0.020499901 0.521164467 0.017147985 0.192586349
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 20 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 20 1
# 1 37 1
# 1 0 2
# 2 37 2
# 2 0 3
# 2 7 3
# 3 34 3
# 3 35 3