Viewer

167-2_1_1267 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1267

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

25.670

UC volume (Å³)

461.636

avg. TD₁₀

1334

Lattice Parameters

10.320

42.904

Topological Data

CS and VS

CS T1	1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781
VS T1	6.6_{2}.6.6_{2}.6.8_{4}

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_1267_bgbmin.cif
# energy = 0.874019
#FD = 25.67 T-atoms/1000 Angstroms^3

_cell_length_a           10.3202
_cell_length_b           10.3202
_cell_length_c           10.3202
_cell_angle_alpha        42.9038
_cell_angle_beta         42.9038
_cell_angle_gamma        42.9038
_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 0.54695 0.52191 0.26877
O O_11_1 0.76679 0.73321 0.25000
O O_11_2 0.92746 0.75000 0.57254
O O_11_3 0.62993 0.61401 0.42571

_iza_sc_Energy_eV_TO2 = 0.874019

_iza_sc_FrameworkDensity = 25.669897

_iza_sc_avgTD10 = 1333.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.8_{4}

#MMJT_TO_anneal_parms 10 10.320221500 0.748811965 0.546954620 0.521907788 0.268773219 0.733205170 0.572535851 0.629931344 0.614014842 0.425712309 0.874019041
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 39 0
# 0 51 0