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164L_1_5

Structure Data

Name

164L_1_5

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

17.550

UC volume (Å³)

683.774

avg. TD₁₀

181

Lattice Parameters

16.872

2.774

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_164L_1_5_1D_bgbmin.cif
# energy = 0.087275
#FD = 17.55 T-atoms/1000 Angstroms^3

_cell_length_a           16.8721
_cell_length_b           16.8721
_cell_length_c           2.7736
_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 0.38692 0.10368 0.00000
O O_11_1 0.44482 0.11919 0.49999
O O_11_2 0.30088 0.00000 1.00000
O O_11_3 0.34742 0.17371 0.00002

_iza_sc_Energy_eV_TO2 = 0.087275

_iza_sc_FrameworkDensity = 17.549559

_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 0.386922 0.103678 0.000000
EDGE 1 0.386922 0.103678 1.000000
EDGE 1 0.283245 -0.103678 -0.000000
EDGE 1 0.386922 0.283245 0.000000
EDGE 1 0.386922 0.103678 -1.000000

#MMJT_TO_anneal_parms 11 16.872148001 2.773598893 0.386922432 0.103677910 0.000000088 0.444816549 0.119191167 0.499990662 0.300884028 0.173707616 0.000023552 0.087275038
# Graph Descriptor
# 164
# 1
# 0 
# 3
# 0 1 0
# 0 18 0
# 0 48 0

Viewer

164L_1_5

CIF file

CGD file