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166_4_605756 Dupes Run TOTOPOL

Structure Data

Name

166_4_605756

Type Code

FAU

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

14.514

UC volume (Å³)

9921.697

avg. TD₁₀

580

Lattice Parameters

16.804

40.570

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
10.22	6.27	6.27

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_605756_bgbmin.cif
# energy = 0.074822
#FD = 14.51 T-atoms/1000 Angstroms^3

_cell_length_a           16.8044
_cell_length_b           16.8044
_cell_length_c           40.5704
_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 0.17911 0.17706 0.03372
O O_11_1 0.23073 0.23073 0.00000
O O_11_2 0.10022 0.20043 0.04189
O O_11_3 0.13488 0.06744 0.02862
O O_12_1 0.24485 0.20873 0.06495
Si Si2 0.28571 0.23341 0.10143
O O_22_1 0.29963 0.14981 0.11471
O O_23_1 0.38636 0.32563 0.09625
O O_24_1 0.44875 0.36364 0.20598
Si Si3 0.48108 0.33023 0.10742
O O_33_1 0.57080 0.42920 0.09815
O O_33_2 0.48955 0.24477 0.09229
O O_34_1 0.46849 0.31894 0.14617
Si Si4 0.44045 0.38341 0.16667
O O_44_1 0.33333 0.35550 0.16667
O O_44_2 0.50838 0.49162 0.15822

_iza_sc_Energy_eV_TO2 = 0.074822

_iza_sc_FrameworkDensity = 14.513649

_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 16.804391107 40.570437740 0.179105879 0.177060732 0.033718913 0.285714112 0.233409908 0.101427399 0.481078045 0.330225088 0.107415150 0.440450289 0.383407408 0.166666571 0.230730349 0.200431797 0.041894069 0.067440347 0.028617573 0.244849942 0.208728903 0.064950727 0.149814167 0.114710818 0.386355466 0.325626799 0.096254534 0.448745904 0.363640006 0.205983658 0.429200693 0.098154645 0.244772972 0.092293412 0.468490076 0.318941899 0.146173921 0.355499637 0.491619139 0.158224407 0.074821722
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 37 1
# 1 0 2
# 1 20 3
# 2 34 2
# 2 37 2
# 2 0 3
# 3 20 3
# 3 34 3