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166_4_583745 Dupes Run TOTOPOL

Structure Data

Name

166_4_583745

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

19.602

UC volume (Å³)

7346.128

avg. TD₁₀

721

Lattice Parameters

21.899

17.688

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
8.64	5.91	0.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_583745_bgbmin.cif
# energy = 0.381142
#FD = 19.60 T-atoms/1000 Angstroms^3

_cell_length_a           21.8992
_cell_length_b           21.8992
_cell_length_c           17.6877
_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 0.39654 0.46366 0.04699
O O_11_1 0.44272 0.44272 0.00000
O O_11_2 0.44680 0.55320 0.04886
O O_12_1 0.42076 0.31974 0.00041
O O_13_1 0.27129 0.36363 0.20670
Si Si2 0.34605 0.24104 0.00138
O O_22_1 0.37027 0.18513 -0.01971
O O_23_1 0.30331 0.24315 -0.07068
O O_24_1 0.37935 0.25321 0.25917
Si Si3 0.21787 0.29351 0.15720
O O_33_1 0.14351 0.28703 0.15874
O O_34_1 0.20495 0.21676 0.18548
Si Si4 0.39770 0.26735 0.16667
O O_44_1 0.33333 0.27856 0.16667
O O_44_2 0.39752 0.19876 0.12837

_iza_sc_Energy_eV_TO2 = 0.381142

_iza_sc_FrameworkDensity = 19.602218

_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

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

#MMJT_TO_anneal_parms 39 21.899180656 17.687681335 0.396542205 0.463658543 0.046989841 0.346049421 0.241041928 0.001380153 0.217872390 0.293509384 0.157199957 0.397701237 0.267346153 0.166665977 0.442718798 0.553201653 0.048859219 0.420764637 0.319736440 0.000413272 0.271294707 0.363628909 0.206696916 0.185133933 -0.019714876 0.303314668 0.243151619 -0.070675878 0.379354197 0.253214710 0.259166507 0.287028697 0.158739225 0.204949964 0.216756028 0.185478361 0.278557652 0.198759146 0.128371365 0.381142011
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 37 1
# 1 7 2
# 1 20 3
# 2 35 2
# 2 20 3
# 3 20 3
# 3 37 3