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166_5_45100407 Dupes Run TOTOPOL

Structure Data

Name

166_5_45100407

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

22.082

UC volume (Å³)

8151.478

avg. TD₁₀

721

Lattice Parameters

21.972

19.497

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414
VS T1	4.6_{2}.4.6_{3}.6.12

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_45100407_bgbmin.cif
# energy = 0.901152
#FD = 22.08 T-atoms/1000 Angstroms^3

_cell_length_a           21.9718
_cell_length_b           21.9718
_cell_length_c           19.4973
_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 0.46372 0.39991 0.04869
O O_11_1 0.41339 0.41339 0.00000
O O_11_2 0.53519 0.46481 0.03973
O O_12_1 0.34024 0.47889 -0.01948
O O_13_1 0.44283 0.39407 0.12828
Si Si2 0.26903 0.41040 0.00000
O O_22_1 0.21066 0.42132 0.03932
O O_24_1 0.27774 0.34597 0.01263
O O_25_1 0.24186 0.36899 -0.06974
Si Si3 0.24437 0.34837 0.15153
O O_33_1 0.33333 0.40563 0.16667
O O_33_2 0.18964 0.37927 0.16884
O O_34_1 0.21727 0.30624 0.07568
Si Si4 0.26834 0.21211 0.00000
O O_44_1 0.25487 0.12743 0.00508
O O_45_1 0.21986 0.22824 -0.06294
Si Si5 0.29377 0.21451 0.10667
O O_55_1 0.33333 0.27265 0.16667
O O_55_2 0.26794 0.13397 0.13522

_iza_sc_Energy_eV_TO2 = 0.901152

_iza_sc_FrameworkDensity = 22.081980

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 48 21.971751247 19.497301642 0.463717611 0.399910855 0.048694806 0.269034873 0.410399178 0.000000364 0.244367146 0.348370022 0.151529536 0.268336927 0.212108101 0.000000870 0.293765588 0.214510984 0.106665772 0.413385648 0.464809592 0.039726582 0.340236905 0.478894374 -0.019484217 0.442831711 0.394074920 0.128282335 0.421316720 0.039316580 0.277742419 0.345969970 0.012628187 0.241857011 0.368990062 -0.069741120 0.405628708 0.379273137 0.168842916 0.217270615 0.306243870 0.075680207 0.127433057 0.005080027 0.219859376 0.228240441 -0.062942790 0.272646663 0.133971809 0.135223989 0.901152258
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 35 1
# 1 7 3
# 1 7 4
# 2 20 2
# 2 35 2
# 2 7 3
# 3 37 3
# 3 7 4
# 4 20 4
# 4 37 4