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166_4_761688 Dupes Run TOTOPOL

Structure Data

Name

166_4_761688

Type Code

FAU

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

16.217

UC volume (Å³)

8879.525

avg. TD₁₀

580

Lattice Parameters

17.602

33.095

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_761688_bgbmin.cif
# energy = 0.851053
#FD = 16.22 T-atoms/1000 Angstroms^3

_cell_length_a           17.6015
_cell_length_b           17.6015
_cell_length_c           33.0948
_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 0.34042 0.25041 0.00006
O O_11_1 0.24992 0.24992 0.00000
O O_11_2 0.29986 0.14993 -0.01332
O O_12_1 0.42590 0.28880 -0.02830
O O_13_1 0.35393 0.31951 -0.03527
Si Si2 0.33595 0.50781 0.00000
O O_22_1 0.40119 0.59881 0.02168
O O_22_2 0.26175 0.52350 -0.01901
O O_23_1 0.47621 0.37107 0.04106
Si Si3 0.41763 0.41951 0.05222
O O_33_1 0.48080 0.51920 0.03454
O O_34_1 0.38637 0.43394 0.09884
Si Si4 0.33620 0.49165 0.11831
O O_44_1 0.33333 0.47807 0.16667
O O_44_2 0.40400 0.59600 0.10990
O O_44_3 0.23273 0.46546 0.10409

_iza_sc_Energy_eV_TO2 = 0.851053

_iza_sc_FrameworkDensity = 16.217169

_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 17.601453238 33.094799706 0.340423238 0.250407465 0.000060459 0.335948973 0.507806521 0.000000107 0.417626340 0.419514041 0.052217899 0.336203392 0.491647128 0.118306440 0.249916702 0.149932182 -0.013320029 0.425895220 0.288802285 -0.028295717 0.353927839 0.319510039 -0.035273831 0.598807990 0.021678758 0.523502380 -0.019006267 0.476214860 0.371071753 0.041064500 0.519196444 0.034537826 0.386371872 0.433940180 0.098841517 0.478073985 0.596003666 0.109897965 0.465462409 0.104087524 0.851052555
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 37 0
# 0 7 1
# 0 7 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