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166_4_638885 Dupes Run TOTOPOL

Structure Data

Name

166_4_638885

Type Code

FAU

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

16.589

UC volume (Å³)

8680.235

avg. TD₁₀

580

Lattice Parameters

16.533

36.670

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327
VS T1	4.4.4.6.6.12

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_4_638885_bgbmin.cif
# energy = 0.528669
#FD = 16.59 T-atoms/1000 Angstroms^3

_cell_length_a           16.5327
_cell_length_b           16.5327
_cell_length_c           36.6702
_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 0.24246 0.31421 0.03159
O O_11_1 0.25108 0.25108 0.00000
O O_11_2 0.13651 0.27301 0.04638
O O_12_1 0.28646 0.41614 0.02349
O O_13_1 0.31310 0.33222 0.05972
Si Si2 0.33588 0.49878 0.00000
O O_22_1 0.40134 0.59866 0.01778
O O_22_2 0.25796 0.51592 -0.01504
O O_23_1 0.47499 0.36489 0.04158
Si Si3 0.42063 0.41315 0.06306
O O_33_1 0.47733 0.52267 0.04862
O O_34_1 0.39903 0.42490 0.10723
Si Si4 0.33751 0.48272 0.12276
O O_44_1 0.33333 0.47327 0.16667
O O_44_2 0.40597 0.59403 0.11399
O O_44_3 0.22596 0.45192 0.10932

_iza_sc_Energy_eV_TO2 = 0.528669

_iza_sc_FrameworkDensity = 16.589351

_iza_sc_avgTD10 = 579.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.6.6.12
4.4.4.6.6.12
4.4.4.6.6.12

#MMJT_TO_anneal_parms 40 16.532738059 36.670167879 0.242457877 0.314206183 0.031592873 0.335875648 0.498776924 0.000002308 0.420629783 0.413152647 0.063057770 0.337506207 0.482724947 0.122761370 0.251077325 0.273011977 0.046378255 0.286460241 0.416142444 0.023485668 0.313101383 0.332222919 0.059721992 0.598656927 0.017782979 0.515924240 -0.015041794 0.474994869 0.364887708 0.041580003 0.522671214 0.048615099 0.399027505 0.424902622 0.107225659 0.473274099 0.594032978 0.113992224 0.451919565 0.109317573 0.528668509
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 7 2
# 2 34 2
# 2 0 3
# 3 20 3
# 3 34 3
# 3 35 3