Viewer

142-2_2_301226 Dupes Run TOTOPOL

Structure Data

Name

142-2_2_301226

Type Code

n/a

Spacegroup

142

I 41/a c d

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

33.333

UC volume (Å³)

1200.001

avg. TD₁₀

1831

Lattice Parameters

6.243

30.785

90.000

Topological Data

CS and VS

CS T1	1 4 12 31 62 103 158 226 306 405 513 623 746 879 1022 1183
VS T1	6.6.6.6.6.8_{8}
CS T2	1 4 12 32 60 104 156 234 328 416 520 636 758 896 1052 1192
VS T2	6.6.6.6.8_{12}.8_{12}

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 1.011

data_142-2_2_301226_bgbmin.cif
# energy = 0.709228
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2434
_cell_length_b           6.2434
_cell_length_c           30.7850
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a c d'
_symmetry_Int_Tables_number 142
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36185 0.00701 0.04585
O O_11_1 0.00000 0.00000 0.00000
O O_11_2 0.26505 -0.25021 0.04575
O O_12_1 0.47833 0.03943 0.09389
Si Si2 0.00000 -0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.709228

_iza_sc_FrameworkDensity = 33.333292

_iza_sc_avgTD10 = 1830.200

loop_
_iza_sc_CoordinationSequence
1 4 12 31 62 103 158 226 306 405 513 623 746 879 1022 1183 
1 4 12 32 60 104 156 234 328 416 520 636 758 896 1052 1192

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.8_{8}
6.6.6.6.8_{12}.8_{12}

#MMJT_TO_anneal_parms 11 6.243400669 30.785014701 0.361846282 0.007008285 0.045849698 0.265046161 -0.250206848 0.045754189 0.478325547 0.039428848 0.093886158 0.709228349
# Graph Descriptor
# 142-2
# 2
# 0 10 
# 3
# 0 16 0
# 0 25 0
# 0 10 1