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166_4_733769 Dupes Run TOTOPOL

Structure Data

Name

166_4_733769

Type Code

FAU

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

14.795

UC volume (Å³)

9732.908

avg. TD₁₀

580

Lattice Parameters

16.414

41.713

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
9.71	5.73	5.73

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_733769_bgbmin.cif
# energy = 0.060528
#FD = 14.80 T-atoms/1000 Angstroms^3

_cell_length_a           16.4143
_cell_length_b           16.4143
_cell_length_c           41.7126
_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 0.39482 0.28559 0.00000
O O_11_1 0.31534 0.31534 0.00000
O O_11_2 0.34951 0.17475 0.00820
O O_12_1 0.48504 0.34739 0.02216
O O_13_1 0.30496 0.42810 0.03756
Si Si2 0.48184 0.33670 0.06009
O O_22_1 0.57954 0.42046 0.07525
O O_22_2 0.46535 0.23267 0.06981
O O_23_1 0.39387 0.34970 0.07031
Si Si3 0.36749 0.43354 0.06919
O O_33_1 0.46450 0.53550 0.06953
O O_34_1 0.30556 0.41773 0.10171
Si Si4 0.33097 0.47852 0.13439
O O_44_1 0.33333 0.42317 0.16667
O O_44_2 0.43357 0.56643 0.12983
O O_44_3 0.25837 0.51673 0.13916

_iza_sc_Energy_eV_TO2 = 0.060528

_iza_sc_FrameworkDensity = 14.795104

_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 16.414342208 41.712563216 0.394822372 0.285590589 0.000000007 0.481840646 0.336699817 0.060093043 0.367486398 0.433537934 0.069194913 0.330973556 0.478518111 0.134390096 0.315336413 0.174753815 0.008196746 0.485040060 0.347386647 0.022158376 0.304964206 0.428095404 0.037562134 0.420462438 0.075252015 0.232672930 0.069814137 0.393872017 0.349704217 0.070313959 0.535498533 0.069528596 0.305564093 0.417734211 0.101714900 0.423171684 0.566434717 0.129830696 0.516734927 0.139161534 0.060527600
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 37 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 0 3
# 3 20 3
# 3 34 3
# 3 35 3