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164L_2_2481

Structure Data

Name

164L_2_2481

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

1.533

UC volume (Å³)

11744.221

avg. TD₁₀

109

Lattice Parameters

70.699

2.713

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_164L_2_2481_1D_bgbmin.cif
# energy = 0.534750
#FD = 1.53 T-atoms/1000 Angstroms^3

_cell_length_a           70.6991
_cell_length_b           70.6991
_cell_length_c           2.7131
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47757 0.02260 0.66677
O O_11_1 0.46566 0.02438 1.16665
O O_11_2 0.47708 0.00000 0.50000
O O_12_1 0.50196 0.04144 0.82818
Si Si2 0.52735 0.05469 0.00000
O O_22_1 0.53488 0.06975 -0.48993

_iza_sc_Energy_eV_TO2 = 0.534750

_iza_sc_FrameworkDensity = 1.532682

_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 
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
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.477574 0.022601 0.666766
EDGE 1 0.477574 0.022601 1.666766
EDGE 1 0.454973 -0.022601 0.333234
EDGE 1 0.527345 0.054690 1.000001
EDGE 1 0.477574 0.022601 -0.333234
ATOM 2 4 0.527345 0.054690 0.000001
EDGE 2 0.527345 0.054690 1.000001
EDGE 2 0.477574 0.022601 -0.333234
EDGE 2 0.527345 0.054690 -0.999999
EDGE 2 0.545027 0.022601 -0.333234

#MMJT_TO_anneal_parms 16 70.699092073 2.713077034 0.477574277 0.022601419 0.666765727 0.054690483 0.000001450 0.465660615 0.024384643 1.166654843 0.477080205 0.501960260 0.041442893 0.828179172 0.069752406 -0.489932652 0.534750497
# Graph Descriptor
# 164
# 2
# 0 12 
# 4
# 0 1 0
# 0 19 0
# 0 1 1
# 1 1 1

Viewer

164L_2_2481

CIF file

CGD file