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164L_2_420

Structure Data

Name

164L_2_420

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.541

UC volume (Å³)

15571.382

avg. TD₁₀

Lattice Parameters

80.416

2.780

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_164L_2_420_1D_bgbmin.cif
# energy = 0.100938
#FD = 1.54 T-atoms/1000 Angstroms^3

_cell_length_a           80.4164
_cell_length_b           80.4164
_cell_length_c           2.7804
_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 0.50117 0.04250 0.99877
O O_11_1 0.48988 0.03212 1.49873
O O_11_2 0.52159 0.04319 0.99880
O O_12_1 0.50515 0.06435 0.99940
Si Si2 0.52303 0.08621 0.00058
O O_22_1 0.52213 0.09660 -0.49946
O O_22_2 0.54276 0.08553 0.00118

_iza_sc_Energy_eV_TO2 = 0.100938

_iza_sc_FrameworkDensity = 1.541308

_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 0.501172 0.042502 0.998774
EDGE 1 0.501172 0.042502 1.998774
EDGE 1 0.541330 0.042502 0.998774
EDGE 1 0.523025 0.086208 1.000582
EDGE 1 0.501172 0.042502 -0.001226
ATOM 2 4 0.523025 0.086208 0.000582
EDGE 2 0.523025 0.086208 1.000582
EDGE 2 0.563182 0.086208 0.000582
EDGE 2 0.501172 0.042502 -0.001226
EDGE 2 0.523025 0.086208 -0.999418

#MMJT_TO_anneal_parms 21 80.416448428 2.780362256 0.501172195 0.042502234 0.998774375 0.523025343 0.086207516 0.000581768 0.489878163 0.032124855 1.498725495 0.043185902 0.998801111 0.505145048 0.064348832 0.999402672 0.522134379 0.096598002 -0.499464434 0.085526562 0.001176581 0.100938029
# Graph Descriptor
# 164
# 2
# 0 0 
# 5
# 0 1 0
# 0 45 0
# 0 1 1
# 1 1 1
# 1 45 1

Viewer

164L_2_420

CIF file

CGD file