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166-2_2_31192 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_31192

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

12.660

UC volume (Å³)

1042.581

avg. TD₁₀

1182

Lattice Parameters

53.645

5.064

Topological Data

CS and VS

CS T1	1 4 12 24 45 72 98 148 198 249 324 369 433 559 624 712
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{3}
CS T2	1 4 12 26 45 75 106 138 205 269 306 383 460 526 653 739
VS T2	6.6_{3}.6.6_{4}.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
9.07	0.41	0.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_31192_bgbmin.cif
# energy = 0.267045
#FD = 12.66 T-atoms/1000 Angstroms^3

_cell_length_a           53.6455
_cell_length_b           53.6455
_cell_length_c           53.6455
_cell_angle_alpha        5.0645
_cell_angle_beta         5.0645
_cell_angle_gamma        5.0645
_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 0.67472 0.34492 0.01181
O O_11_1 0.65118 0.34882 0.00000
O O_12_1 0.74118 0.19019 0.15226
O O_12_2 0.76201 0.59053 0.04278
O O_12_3 0.74821 0.47120 0.05430
Si Si2 0.77810 0.36985 0.20154
O O_22_1 0.60349 0.21321 0.21321

_iza_sc_Energy_eV_TO2 = 0.267045

_iza_sc_FrameworkDensity = 12.659686

_iza_sc_avgTD10 = 1181.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 45 72 98 148 198 249 324 369 433 559 624 712 
1 4 12 26 45 75 106 138 205 269 306 383 460 526 653 739

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{3}
6.6_{3}.6.6_{4}.6_{2}.8

#MMJT_TO_anneal_parms 20 53.645472064 0.088392272 0.674715496 0.344918793 0.011813420 0.778100952 0.369850932 0.201540804 0.348815616 0.741178830 0.190194091 0.152263012 0.762011694 0.590528759 0.042782173 0.748211341 0.471204441 0.054296111 0.603486643 0.213205707 0.267045369
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 5
# 0 34 0
# 0 9 1
# 0 10 1
# 0 16 1
# 1 85 1