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166-2_2_36826 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_36826

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

19.955

UC volume (Å³)

601.348

avg. TD₁₀

1066

Lattice Parameters

8.952

106.754

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.61	2.59	1.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_36826_bgbmin.cif
# energy = 0.292077
#FD = 19.96 T-atoms/1000 Angstroms^3

_cell_length_a           8.9516
_cell_length_b           8.9516
_cell_length_c           8.9516
_cell_angle_alpha        106.7535
_cell_angle_beta         106.7535
_cell_angle_gamma        106.7535
_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 0.59426 0.59426 0.21303
O O_11_1 0.68404 0.50000 0.31596
O O_11_2 0.50000 0.50000 0.00000
O O_12_1 0.74999 0.25000 0.25000
Si Si2 0.71303 0.09426 0.09426
O O_22_1 0.81595 0.18405 0.00000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.292077

_iza_sc_FrameworkDensity = 19.955222

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

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

#MMJT_TO_anneal_parms 10 8.951593245 1.863199922 0.594262374 0.213030875 0.713026635 0.094258831 0.315960156 0.749993593 0.250000161 0.184047253 0.292077329
# Graph Descriptor
# 166-2
# 2
# 11 12 
# 5
# 0 29 0
# 0 34 0
# 0 29 1
# 1 27 1
# 1 40 1