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166-2_2_26829 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_26829

Type Code

SAT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.644

UC volume (Å³)

1441.972

avg. TD₁₀

764

Lattice Parameters

12.488

62.112

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
6.78	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_26829_bgbmin.cif
# energy = 0.008347
#FD = 16.64 T-atoms/1000 Angstroms^3

_cell_length_a           12.4876
_cell_length_b           12.4876
_cell_length_c           12.4876
_cell_angle_alpha        62.1125
_cell_angle_beta         62.1125
_cell_angle_gamma        62.1125
_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 0.68505 0.44775 0.20945
O O_11_1 0.76385 0.50000 0.23615
O O_11_2 0.53658 0.53658 0.23769
O O_11_3 0.69428 0.30172 0.30172
O O_12_1 0.74642 0.45224 0.06138
Si Si2 0.52908 0.29571 0.05240
O O_22_1 0.62243 0.37757 0.00000
O O_22_2 0.38190 0.38190 0.10185
O O_22_3 0.56486 0.16950 0.16950

_iza_sc_Energy_eV_TO2 = 0.008347

_iza_sc_FrameworkDensity = 16.643768

_iza_sc_avgTD10 = 763.000

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

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.6.4.8.6.6

#MMJT_TO_anneal_parms 21 12.487629190 1.084066947 0.685053123 0.447745403 0.209451995 0.529082584 0.295713798 0.052401679 0.236150395 0.536580111 0.237692590 0.694280541 0.301716259 0.746422739 0.452243203 0.061379557 0.377566395 0.381896176 0.101849483 0.564863990 0.169504481 0.008347475
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 7
# 0 29 0
# 0 79 0
# 0 85 0
# 0 34 1
# 1 34 1
# 1 79 1
# 1 85 1