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166-2_2_25844 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_25844

Type Code

SAT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.650

UC volume (Å³)

1441.431

avg. TD₁₀

764

Lattice Parameters

12.513

61.809

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435
VS T1	4.6.4.8.6.6
CS T2	1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444
VS T2	4.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
6.77	3.39	3.39

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_25844_bgbmin.cif
# energy = 0.008455
#FD = 16.65 T-atoms/1000 Angstroms^3

_cell_length_a           12.5128
_cell_length_b           12.5128
_cell_length_c           12.5128
_cell_angle_alpha        61.8085
_cell_angle_beta         61.8085
_cell_angle_gamma        61.8085
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.79891 0.54890 0.03610
O O_11_1 0.83843 0.50000 0.16157
O O_11_2 0.40063 0.09130 0.09130
O O_11_3 0.66418 0.66418 0.04706
O O_12_1 0.78295 0.43253 0.02771
Si Si2 0.82135 0.28226 0.05062
O O_22_1 0.73417 0.26583 0.00000
O O_22_2 0.77071 0.02888 0.02888
O O_22_3 0.79694 0.20191 0.20191

_iza_sc_Energy_eV_TO2 = 0.008455

_iza_sc_FrameworkDensity = 16.650244

_iza_sc_avgTD10 = 763.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 21 12.512771058 1.078761604 0.798908387 0.548896148 0.036095855 0.821350872 0.282257860 0.050623785 0.161565968 0.400626237 0.091302645 0.664176688 0.047063651 0.782948649 0.432531435 0.027712244 0.265829320 0.770709504 0.028880994 0.796935360 0.201907866 0.008454719
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 7
# 0 29 0
# 0 75 0
# 0 79 0
# 0 0 1
# 1 34 1
# 1 75 1
# 1 85 1