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166_5_80320623 Dupes Run TOTOPOL

Structure Data

Name

166_5_80320623

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

22.876

UC volume (Å³)

7081.527

avg. TD₁₀

1128

Lattice Parameters

22.436

16.245

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 46 76 107 145 195 258 324 385 459 541 630 734
VS T1	4.6.5.6.6.6
CS T2	1 4 12 27 50 78 111 152 200 262 330 392 465 540 630 744
VS T2	5.6.6.6.6.6_{2}
CS T3	1 4 11 23 39 65 102 145 190 236 297 375 453 533 621 716
VS T3	4.6.5.6.6.6
CS T4	1 4 12 26 44 69 112 155 198 252 310 386 460 546 646 731
VS T4	5.5.6.6.6.6
CS T5	1 4 9 16 27 45 75 118 169 220 263 316 398 500 599 680
VS T5	4.4.4.6.5.6

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_80320623_bgbmin.cif
# energy = 0.483971
#FD = 22.88 T-atoms/1000 Angstroms^3

_cell_length_a           22.4357
_cell_length_b           22.4357
_cell_length_c           16.2449
_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 0.38613 0.47009 0.00000
O O_11_1 0.41518 0.41518 0.00000
O O_11_2 0.45103 0.54897 -0.01494
O O_12_1 0.32825 0.47107 0.05925
O O_13_1 0.33804 0.43804 -0.08457
Si Si2 0.27659 0.40097 0.09780
O O_22_1 0.33333 0.41003 0.16667
O O_22_2 0.19775 0.39551 0.11954
O O_25_1 0.27588 0.34301 0.03638
Si Si3 0.42488 0.28196 0.15874
O O_33_1 0.39634 0.19817 0.13659
O O_34_1 0.50155 0.30801 0.17065
O O_35_1 0.26119 0.22758 0.08256
Si Si4 0.11713 0.11882 0.08700
O O_44_1 0.14971 0.14971 0.00000
O O_44_2 0.07751 0.15502 0.11354
O O_44_3 0.07478 0.03739 0.08257
Si Si5 0.27519 0.27519 0.00000

_iza_sc_Energy_eV_TO2 = 0.483971

_iza_sc_FrameworkDensity = 22.876409

_iza_sc_avgTD10 = 1126.556

loop_
_iza_sc_CoordinationSequence
1 4 11 24 46 76 107 145 195 258 324 385 459 541 630 734 
1 4 12 27 50 78 111 152 200 262 330 392 465 540 630 744 
1 4 11 23 39 65 102 145 190 236 297 375 453 533 621 716 
1 4 9 16 27 45 75 118 169 220 263 316 398 500 599 680 
1 4 12 26 44 69 112 155 198 252 310 386 460 546 646 731

loop_
_iza_sc_VertexSymbols
4.6.5.6.6.6
5.6.6.6.6.6_{2}
4.6.5.6.6.6
4.4.4.6.5.6
5.5.6.6.6.6

#MMJT_TO_anneal_parms 43 22.435715056 16.244887174 0.386125115 0.470090977 0.000000057 0.276586181 0.400966364 0.097802722 0.424884350 0.281958053 0.158741874 0.117132287 0.118819483 0.087004155 0.275191162 0.415183754 0.548973925 -0.014944276 0.328247371 0.471072617 0.059249793 0.338035037 0.438038830 -0.084565991 0.410033401 0.395505168 0.119537301 0.275875892 0.343006477 0.036382782 0.198169753 0.136592624 0.501551396 0.308012935 0.170648031 0.261193525 0.227582535 0.082558833 0.149710934 0.155020878 0.113543642 0.037387530 0.082573328 0.483971269
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 35 1
# 1 0 4
# 2 37 2
# 2 20 3
# 2 20 4
# 3 7 3
# 3 35 3
# 3 37 3