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166_5_56100440 Dupes Run TOTOPOL

Structure Data

Name

166_5_56100440

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.809

UC volume (Å³)

8253.552

avg. TD₁₀

942

Lattice Parameters

19.866

24.149

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542
VS T1	4.6_{2}.6.6_{2}.6.6_{2}
CS T2	1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540
VS T2	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.51	1.69	1.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_56100440_bgbmin.cif
# energy = 0.005019
#FD = 21.81 T-atoms/1000 Angstroms^3

_cell_length_a           19.8659
_cell_length_b           19.8659
_cell_length_c           24.1487
_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 0.25687 0.20179 0.04790
O O_11_1 0.26063 0.26063 0.00000
O O_11_2 0.25333 0.12667 0.01901
O O_12_1 0.17965 0.17373 0.08570
O O_13_1 0.33429 0.24508 0.08635
Si Si2 0.15720 0.15634 0.15083
O O_22_1 0.06819 0.13637 0.16032
O O_22_2 0.16621 0.08311 0.17062
O O_23_1 0.45110 0.35061 0.14711
Si Si3 0.40180 0.33559 0.09052
O O_34_1 0.36094 0.38848 0.09066
O O_35_1 0.45918 0.35835 0.03750
Si Si4 0.37279 0.47251 0.10714
O O_44_1 0.33333 0.46745 0.16667
O O_44_2 0.46485 0.53515 0.11009
O O_45_1 0.49948 0.33190 -0.06106
Si Si5 0.51443 0.33320 0.00494
O O_55_1 0.60470 0.39530 0.01830
O O_55_2 0.49490 0.24745 0.02507

_iza_sc_Energy_eV_TO2 = 0.005019

_iza_sc_FrameworkDensity = 21.808916

_iza_sc_avgTD10 = 940.600

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 49 19.865850119 24.148685296 0.256867621 0.201786267 0.047899031 0.157201185 0.156335219 0.150833400 0.401802993 0.335592506 0.090520705 0.372789883 0.472513808 0.107142022 0.514427096 0.333198814 0.004940004 0.260628411 0.126665610 0.019008476 0.179645208 0.173733602 0.085695397 0.334286232 0.245083127 0.086349597 0.136373427 0.160321831 0.083105825 0.170616892 0.451100102 0.350613825 0.147105070 0.360937295 0.388479265 0.090658977 0.459176466 0.358353004 0.037495593 0.467454203 0.535154734 0.110089123 0.499477846 0.331903941 -0.061058608 0.395298339 0.018303467 0.247450141 0.025068229 0.005018876
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 37 0
# 0 0 1
# 0 0 2
# 1 35 1
# 1 37 1
# 1 20 2
# 2 0 3
# 2 0 4
# 3 20 3
# 3 34 3
# 3 7 4
# 4 34 4
# 4 37 4