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166_5_45244740 Dupes Run TOTOPOL

Structure Data

Name

166_5_45244740

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

21.026

UC volume (Å³)

8560.643

avg. TD₁₀

721

Lattice Parameters

22.353

19.784

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_45244740_bgbmin.cif
# energy = 0.905737
#FD = 21.03 T-atoms/1000 Angstroms^3

_cell_length_a           22.3528
_cell_length_b           22.3528
_cell_length_c           19.7839
_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 0.40419 0.47063 0.04832
O O_11_1 0.44114 0.44114 0.00000
O O_11_2 0.45069 0.54931 0.06374
O O_12_1 0.33969 0.46738 0.00922
O O_13_1 0.27822 0.37846 0.21286
Si Si2 0.39636 0.26981 0.00001
O O_22_1 0.40432 0.20216 0.00489
O O_23_1 0.25350 0.37456 0.08313
O O_24_1 0.33172 0.27302 -0.03019
Si Si3 0.23194 0.32427 0.15528
O O_33_1 0.15009 0.30017 0.17052
O O_35_1 0.42012 0.34297 0.16051
Si Si4 0.20423 0.27435 0.00010
O O_44_1 0.20098 0.20098 0.00000
O O_44_2 0.13464 0.26929 0.02954
O O_45_1 0.31954 0.23119 0.06983
Si Si5 0.38986 0.26402 0.11876
O O_55_1 0.33333 0.22234 0.16667
O O_55_2 0.42768 0.21384 0.12823

_iza_sc_Energy_eV_TO2 = 0.905737

_iza_sc_FrameworkDensity = 21.026416

_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 22.352814904 19.783911852 0.404191735 0.470626109 0.048320371 0.396362660 0.269808130 0.000005276 0.231939520 0.324266737 0.155279667 0.204231869 0.274354819 0.000101052 0.389856318 0.264018824 0.118761189 0.441139665 0.549309895 0.063738048 0.339687633 0.467384187 0.009222950 0.278217250 0.378459562 0.212860464 0.202162003 0.004885592 0.253497684 0.374556926 0.083132404 0.331716440 0.273015130 -0.030192850 0.300173212 0.170519110 0.420119282 0.342971463 0.160509302 0.200979316 0.269286790 0.029535689 0.319540207 0.231187398 0.069825851 0.222342259 0.213841981 0.128226522 0.905736745
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 37 1
# 1 7 2
# 1 7 3
# 2 35 2
# 2 20 4
# 3 7 3
# 3 35 3
# 3 7 4
# 4 20 4
# 4 37 4