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166-2_2_30169 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_30169

Type Code

SAT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

18.239

UC volume (Å³)

1315.896

avg. TD₁₀

764

Lattice Parameters

11.899

64.786

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
6.96	3.00	3.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_30169_bgbmin.cif
# energy = 0.221722
#FD = 18.24 T-atoms/1000 Angstroms^3

_cell_length_a           11.8986
_cell_length_b           11.8986
_cell_length_c           11.8986
_cell_angle_alpha        64.7862
_cell_angle_beta         64.7862
_cell_angle_gamma        64.7862
_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 0.80634 0.30338 0.05667
O O_11_1 0.72347 0.27653 0.00000
O O_11_2 0.71234 0.04299 0.04299
O O_11_3 0.80003 0.19996 0.19996
O O_12_1 0.73085 0.45117 0.06943
Si Si2 0.43921 0.19444 0.00000
O O_22_1 0.90454 0.50000 0.09546
O O_22_2 0.29313 0.29313 0.00003
O O_22_3 0.44696 0.14009 0.14009

_iza_sc_Energy_eV_TO2 = 0.221722

_iza_sc_FrameworkDensity = 18.238605

_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 11.898583781 1.130732404 0.806341216 0.303380093 0.056668990 0.439211565 0.194443852 0.000000240 0.276532508 0.712343614 0.042986530 0.800034169 0.199960916 0.730851626 0.451170463 0.069433659 0.095463411 0.293130673 0.000034291 0.446963218 0.140093981 0.221722239
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 7
# 0 34 0
# 0 75 0
# 0 85 0
# 0 34 1
# 1 40 1
# 1 79 1
# 1 85 1