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191L_2_89

Structure Data

Name

191L_2_89

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

1.410

UC volume (Å³)

8510.279

avg. TD₁₀

Lattice Parameters

59.412

2.784

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_2_89_1D_bgbmin.cif
# energy = 0.128399
#FD = 1.41 T-atoms/1000 Angstroms^3

_cell_length_a           59.4117
_cell_length_b           59.4117
_cell_length_c           2.7840
_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 0.46219 0.00000 0.50000
O O_11_1 0.44748 0.00000 0.00000
O O_12_1 0.49062 0.02564 0.50000
Si Si2 0.52183 0.04366 0.50000
O O_22_1 0.53032 0.06065 0.00000

_iza_sc_Energy_eV_TO2 = 0.128399

_iza_sc_FrameworkDensity = 1.410078

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.462192 0.000000 0.500000
EDGE 1 0.462192 0.000000 -0.500000
EDGE 1 0.521829 0.043658 0.500000
EDGE 1 0.462192 0.000000 1.500000
EDGE 1 0.478171 -0.043658 0.500000
ATOM 2 4 0.521829 0.043658 0.500000
EDGE 2 0.521829 0.043658 -0.500000
EDGE 2 0.462192 0.000000 0.500000
EDGE 2 0.521829 0.043658 1.500000
EDGE 2 0.537808 0.000000 0.500000

#MMJT_TO_anneal_parms 8 59.411671500 2.783966938 0.462192291 0.043657610 0.447480367 0.490615528 0.025639487 0.060646459 0.128399233
# Graph Descriptor
# 191
# 2
# 5 7 
# 3
# 0 11 0
# 0 0 1
# 1 21 1

Viewer

191L_2_89

CIF file

CGD file