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191L_1_9

Structure Data

Name

191L_1_9

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

14.078

UC volume (Å³)

426.207

avg. TD₁₀

109

Lattice Parameters

13.288

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_191L_1_9_1D_bgbmin.cif
# energy = 0.124555
#FD = 14.08 T-atoms/1000 Angstroms^3

_cell_length_a           13.2878
_cell_length_b           13.2878
_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/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27829 0.13915 0.50000
O O_11_1 0.19549 0.00000 0.50000
O O_11_2 0.35396 0.17698 0.00000

_iza_sc_Energy_eV_TO2 = 0.124555

_iza_sc_FrameworkDensity = 14.077637

_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 0.278294 0.139147 0.500000
EDGE 1 0.139147 -0.139147 0.500000
EDGE 1 0.278294 0.139147 -0.500000
EDGE 1 0.139147 0.278294 0.500000
EDGE 1 0.278294 0.139147 1.500000

#MMJT_TO_anneal_parms 5 13.287775448 2.787316648 0.139147052 0.195491320 0.176977555 0.124554719
# Graph Descriptor
# 191
# 1
# 9 
# 2
# 0 7 0
# 0 23 0

Viewer

191L_1_9

CIF file

CGD file