Viewer

189L_1_8

Structure Data

Name

189L_1_8

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

23.160

UC volume (Å³)

259.073

avg. TD₁₀

109

Lattice Parameters

10.387

2.773

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_189L_1_8_1D_bgbmin.cif
# energy = 0.091514
#FD = 23.16 T-atoms/1000 Angstroms^3

_cell_length_a           10.3871
_cell_length_b           10.3871
_cell_length_c           2.7727
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33922 0.17499 0.50000
O O_11_1 0.43140 0.24843 0.00000
O O_11_2 0.19239 0.19239 0.50000
O O_11_3 0.28768 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.091514

_iza_sc_FrameworkDensity = 23.159667

_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 0.339217 0.174986 0.500000
EDGE 1 0.339217 0.174986 -0.500000
EDGE 1 0.174986 0.339217 0.500000
EDGE 1 0.164231 -0.174986 0.500000
EDGE 1 0.339217 0.174986 1.500000

#MMJT_TO_anneal_parms 8 10.387071694 2.772694644 0.339217300 0.174986392 0.431402438 0.248428430 0.192387910 0.287682634 0.091513966
# Graph Descriptor
# 189
# 1
# 4 
# 3
# 0 5 0
# 0 16 0
# 0 18 0

Viewer

189L_1_8

CIF file

CGD file