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166_5_41463361 Dupes Run TOTOPOL

Structure Data

Name

166_5_41463361

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

22.009

UC volume (Å³)

8178.379

avg. TD₁₀

658

Lattice Parameters

22.662

18.388

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 25 39 60 83 113 151 188 231 279 324 375 438
VS T1	4.4.4.10.4_{2}.6
CS T2	1 4 8 12 16 22 33 52 84 126 167 201 232 274 333 401
VS T2	4.4.4.6.4.6_{2}
CS T3	1 4 8 15 29 48 66 87 122 163 200 241 285 330 388 458
VS T3	4.4.4.20_{39}.4_{2}.12_{27}
CS T4	1 4 9 14 19 28 44 70 103 136 174 215 254 301 357 419
VS T4	4.4.4.6.6_{2}.10
CS T5	1 4 9 16 26 44 69 95 122 152 190 239 291 341 393 449
VS T5	4.4_{2}.6.12_{37}.10.12_{15}

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_41463361_bgbmin.cif
# energy = 0.798091
#FD = 22.01 T-atoms/1000 Angstroms^3

_cell_length_a           22.6619
_cell_length_b           22.6619
_cell_length_c           18.3884
_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 0.46685 0.39584 0.04960
O O_11_1 0.42719 0.42719 0.00000
O O_11_2 0.55290 0.44710 0.03444
O O_12_1 0.41722 0.30591 0.04396
O O_13_1 0.20412 0.26745 0.19624
Si Si2 0.33755 0.23622 0.07943
O O_22_1 0.33333 0.22357 0.16667
O O_22_2 0.32540 0.16270 0.04556
O O_23_1 0.26827 0.24667 0.06986
Si Si3 0.26146 0.29659 0.13352
O O_33_1 0.33333 0.33510 0.16667
O O_34_1 0.25438 0.35553 0.10869
Si Si4 0.25831 0.41226 0.16666
O O_44_1 0.33333 0.45126 0.16667
O O_44_2 0.22408 0.44816 0.13382
O O_45_1 0.37397 0.49004 0.08520
Si Si5 0.33613 0.54030 0.08233
O O_55_1 0.33333 0.55994 0.16667
O O_55_2 0.39066 0.60934 0.04450
O O_55_3 0.26324 0.52648 0.03743

_iza_sc_Energy_eV_TO2 = 0.798091

_iza_sc_FrameworkDensity = 22.009211

_iza_sc_avgTD10 = 657.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 44 69 95 122 152 190 239 291 341 393 449 
1 4 8 15 29 48 66 87 122 163 200 241 285 330 388 458 
1 4 8 15 25 39 60 83 113 151 188 231 279 324 375 438 
1 4 9 14 19 28 44 70 103 136 174 215 254 301 357 419 
1 4 8 12 16 22 33 52 84 126 167 201 232 274 333 401

loop_
_iza_sc_VertexSymbols
4.4_{2}.6.12_{37}.10.12_{15}
4.4.4.20_{39}.4_{2}.12_{27}
4.4.4.10.4_{2}.6
4.4.4.6.6_{2}.10
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 47 22.661947800 18.388356874 0.466852466 0.395835550 0.049595896 0.337545916 0.236218741 0.079429149 0.261464399 0.296587030 0.133516367 0.258308702 0.412256574 0.166662625 0.336128147 0.540297217 0.082327549 0.427188276 0.447096286 0.034437276 0.417216254 0.305905141 0.043959325 0.204115940 0.267448419 0.196236549 0.223572915 0.162700563 0.045562378 0.268273127 0.246670770 0.069855030 0.335099829 0.254384624 0.355529996 0.108688545 0.451257914 0.448160888 0.133823795 0.373966208 0.490037335 0.085196302 0.559941944 0.609336723 0.044504129 0.526476145 0.037425045 0.798090781
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 20 1
# 1 37 1
# 1 0 2
# 2 20 2
# 2 0 3
# 3 20 3
# 3 35 3
# 3 20 4
# 4 20 4
# 4 34 4
# 4 35 4