Viewer

164L_1_33

Structure Data

Name

164L_1_33

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

19.758

UC volume (Å³)

303.673

avg. TD₁₀

109

Lattice Parameters

11.216

2.787

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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 1.021

data_164L_1_33_1D_bgbmin.cif
# energy = 0.124557
#FD = 19.76 T-atoms/1000 Angstroms^3

_cell_length_a           11.2162
_cell_length_b           11.2162
_cell_length_c           2.7873
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32969 0.16485 0.00001
O O_11_1 0.41933 0.20966 -0.49998
O O_11_2 0.23160 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.124557

_iza_sc_FrameworkDensity = 19.758091

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.329692 0.164846 0.000012
EDGE 1 0.329692 0.164846 1.000012
EDGE 1 0.164846 0.329692 -0.000012
EDGE 1 0.329692 0.164846 -0.999988
EDGE 1 0.164846 -0.164846 -0.000012

#MMJT_TO_anneal_parms 7 11.216179024 2.787313264 0.164846000 0.000011644 0.209664335 -0.499984780 0.231599640 0.124557040
# Graph Descriptor
# 164
# 1
# 13 
# 2
# 0 1 0
# 0 15 0

Viewer

164L_1_33

CIF file

CGD file