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167-2_1_1742 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1742

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

3.05

FD (T/1000 Å³)

25.146

UC volume (Å³)

238.615

avg. TD₁₀

1364

Lattice Parameters

6.266

97.768

Topological Data

CS and VS

CS T1	1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884
VS T1	3.7.7.7.7_{2}.7_{2}

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_1742_bgbmin.cif
# energy = 3.051738
#FD = 25.15 T-atoms/1000 Angstroms^3

_cell_length_a           6.2665
_cell_length_b           6.2665
_cell_length_c           6.2665
_cell_angle_alpha        97.7681
_cell_angle_beta         97.7681
_cell_angle_gamma        97.7681
_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 0.93884 0.75000 0.56116
O O_11_1 1.14740 0.35260 0.25000
O O_11_2 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 3.051738

_iza_sc_FrameworkDensity = 25.145564

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 4 6.266462214 1.706374595 0.561161624 0.352596167 3.051738465
# Graph Descriptor
# 167-2
# 1
# 2 
# 2
# 0 7 0
# 0 49 0