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167-2_1_1617 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1617

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

21.525

UC volume (Å³)

557.478

avg. TD₁₀

1066

Lattice Parameters

8.810

107.743

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
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_1617_bgbmin.cif
# energy = 0.893529
#FD = 21.53 T-atoms/1000 Angstroms^3

_cell_length_a           8.8097
_cell_length_b           8.8097
_cell_length_c           8.8097
_cell_angle_alpha        107.7426
_cell_angle_beta         107.7426
_cell_angle_gamma        107.7426
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 0.78553 0.41351 0.40271
O O_11_1 1.25000 0.75000 0.25000
O O_11_2 1.00000 1.00000 0.50000
O O_11_3 1.05036 0.85471 0.25000

_iza_sc_Energy_eV_TO2 = 0.893529

_iza_sc_FrameworkDensity = 21.525427

_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

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

#MMJT_TO_anneal_parms 9 8.809706286 1.880462350 0.785525405 0.413508715 0.402714635 0.250000021 1.050359336 0.854705466 0.250000017 0.893529336
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 40 0
# 0 49 0
# 0 51 0