Viewer

168L_1_7

Structure Data

Name

168L_1_7

Type Code

n/a

Spacegroup

168

P 6

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

20.142

UC volume (Å³)

297.885

avg. TD₁₀

109

Lattice Parameters

11.109

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_168L_1_7_1D_bgbmin.cif
# energy = 0.124557
#FD = 20.14 T-atoms/1000 Angstroms^3

_cell_length_a           11.1088
_cell_length_b           11.1088
_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 6'
_symmetry_Int_Tables_number 168

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32912 0.20780 0.00000
O O_11_1 0.41859 0.26429 0.50000
O O_11_2 0.25145 0.04050 0.00001

_iza_sc_Energy_eV_TO2 = 0.124557

_iza_sc_FrameworkDensity = 20.142395

_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 0.329116 0.207800 0.000000
EDGE 1 0.329116 0.207800 1.000000
EDGE 1 0.207800 -0.121316 0.000000
EDGE 1 0.329116 0.207800 -1.000000
EDGE 1 0.121316 0.329116 0.000000

#MMJT_TO_anneal_parms 10 11.108774923 2.787257998 0.329115966 0.207799670 0.418592743 0.264293973 0.500001587 0.251447616 0.040502982 0.000014650 0.124557054
# Graph Descriptor
# 168
# 1
# 0 
# 2
# 0 1 0
# 0 24 0

Viewer

168L_1_7

CIF file

CGD file