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191L_1_11

Structure Data

Name

191L_1_11

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

17.942

UC volume (Å³)

668.821

avg. TD₁₀

181

Lattice Parameters

16.687

2.773

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24
VS T1	4.4.4.4.12.0

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_11_1D_bgbmin.cif
# energy = 0.087281
#FD = 17.94 T-atoms/1000 Angstroms^3

_cell_length_a           16.6872
_cell_length_b           16.6872
_cell_length_c           2.7734
_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 0.39121 0.10485 0.50000
O O_11_1 0.30427 0.00000 0.50000
O O_11_2 0.35120 0.17560 0.50000
O O_11_3 0.44976 0.12056 0.00000

_iza_sc_Energy_eV_TO2 = 0.087281

_iza_sc_FrameworkDensity = 17.941982

_iza_sc_avgTD10 = 180.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
4.4.4.4.12.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.391207 0.104849 0.500000
EDGE 1 0.286359 -0.104849 0.500000
EDGE 1 0.391207 0.286359 0.500000
EDGE 1 0.391207 0.104849 -0.500000
EDGE 1 0.391207 0.104849 1.500000

#MMJT_TO_anneal_parms 8 16.687154505 2.773419801 0.391207383 0.104848765 0.304269719 0.175599623 0.449759791 0.120564991 0.087280813
# Graph Descriptor
# 191
# 1
# 15 
# 3
# 0 12 0
# 0 24 0
# 0 33 0

Viewer

191L_1_11

CIF file

CGD file