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166_5_46133904 Dupes Run TOTOPOL

Structure Data

Name

166_5_46133904

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

22.105

UC volume (Å³)

8142.907

avg. TD₁₀

721

Lattice Parameters

21.980

19.463

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_46133904_bgbmin.cif
# energy = 0.907278
#FD = 22.11 T-atoms/1000 Angstroms^3

_cell_length_a           21.9797
_cell_length_b           21.9797
_cell_length_c           19.4628
_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 0.41255 0.45256 0.06079
O O_11_1 0.39611 0.39611 0.00000
O O_11_2 0.46646 0.53354 0.03255
O O_12_1 0.32561 0.43780 0.22950
O O_13_1 0.46040 0.42508 0.09762
Si Si2 0.39043 0.45328 0.16666
O O_22_1 0.46226 0.53774 0.16248
O O_23_1 0.39999 0.38574 0.17958
O O_24_1 0.42340 0.44770 0.24289
Si Si3 0.19336 0.25625 0.16664
O O_33_1 0.12235 0.24471 0.12927
O O_35_1 0.46722 0.32351 0.14818
Si Si4 0.22615 0.31255 0.01572
O O_44_1 0.25246 0.25246 0.00000
O O_44_2 0.14169 0.28339 -0.00278
O O_45_1 0.37085 0.27323 0.04131
Si Si5 0.39699 0.26084 0.11344
O O_55_1 0.33333 0.22624 0.16667
O O_55_2 0.42495 0.21247 0.09123

_iza_sc_Energy_eV_TO2 = 0.907278

_iza_sc_FrameworkDensity = 22.105136

_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 21.979699267 19.462793829 0.412552047 0.452559558 0.060790521 0.390426775 0.453284873 0.166664953 0.193355328 0.256250508 0.166636857 0.226152284 0.312547280 0.015715120 0.396994463 0.260843752 0.113444429 0.396106149 0.533537052 0.032546627 0.325611981 0.437800997 0.229498899 0.460403502 0.425076720 0.097615739 0.537744244 0.162482310 0.399993559 0.385739056 0.179579631 0.423402794 0.447700773 0.242893758 0.244707043 0.129271894 0.467216373 0.323506749 0.148180714 0.252457997 0.283389732 -0.002777784 0.370854446 0.273227054 0.041312593 0.226238298 0.212474679 0.091233238 0.907278272
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 20 1
# 0 20 2
# 1 34 1
# 1 20 2
# 1 20 3
# 2 35 2
# 2 20 4
# 3 7 3
# 3 35 3
# 3 7 4
# 4 20 4
# 4 37 4