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166_4_1298840 Dupes Run TOTOPOL

Structure Data

Name

166_4_1298840

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.628

UC volume (Å³)

5502.435

avg. TD₁₀

851

Lattice Parameters

15.639

25.980

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486
VS T1	4.6.6.6_{3}.6_{2}.6_{3}
CS T2	1 4 10 21 36 55 78 108 144 176 210 263 324 365 408 488
VS T2	4.4.6.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
6.33	1.96	1.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_1298840_bgbmin.cif
# energy = 0.001794
#FD = 19.63 T-atoms/1000 Angstroms^3

_cell_length_a           15.6385
_cell_length_b           15.6385
_cell_length_c           25.9797
_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 0.33525 0.47305 0.07610
O O_11_1 0.40854 0.59146 0.07180
O O_11_2 0.22495 0.44990 0.09063
O O_13_1 0.33310 0.42172 0.02157
O O_14_1 0.37509 0.42927 0.12057
Si Si2 0.19537 0.19341 0.09058
O O_22_1 0.10849 0.21697 0.07609
O O_22_2 0.14993 0.07496 0.09483
O O_23_1 0.27895 0.23707 0.04609
O O_24_1 0.24468 0.24460 0.14512
Si Si3 0.31766 0.31766 0.00000
Si Si4 0.33333 0.34868 0.16667

_iza_sc_Energy_eV_TO2 = 0.001794

_iza_sc_FrameworkDensity = 19.627609

_iza_sc_avgTD10 = 849.667

loop_
_iza_sc_CoordinationSequence
1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486 
1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486 
1 4 10 21 36 55 78 108 144 176 210 263 324 365 408 488 
1 4 10 21 36 55 78 108 144 176 210 263 324 365 408 488

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{3}
4.6.6.6_{3}.6_{2}.6_{3}
4.4.6.6.6.6_{2}
4.4.6.6.6.6_{2}

#MMJT_TO_anneal_parms 30 15.638515889 25.979731149 0.335252768 0.473051252 0.076097813 0.195368227 0.193414324 0.090579556 0.317658801 0.348677695 0.591459043 0.071795604 0.449901568 0.090625990 0.333096823 0.421721288 0.021574767 0.375094073 0.429269179 0.120568243 0.216971258 0.076089127 0.074962581 0.094831389 0.278945666 0.237071056 0.046088844 0.244684201 0.244601371 0.145116427 0.001794490
# Graph Descriptor
# 166
# 4
# 0 0 4 5 
# 8
# 0 34 0
# 0 35 0
# 0 0 2
# 0 0 3
# 1 35 1
# 1 37 1
# 1 0 2
# 1 0 3