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164L_1_23

Structure Data

Name

164L_1_23

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

10.596

UC volume (Å³)

1132.459

avg. TD₁₀

303

Lattice Parameters

9.101

15.789

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_23_2D_bgbmin.cif
# energy = 0.009805
#FD = 10.60 T-atoms/1000 Angstroms^3

_cell_length_a           9.1006
_cell_length_b           9.1006
_cell_length_c           15.7889
_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 0.33310 0.00007 0.10233
O O_11_1 0.33228 0.00000 1.00000
O O_11_2 0.35711 0.17856 0.86326
O O_11_3 0.51198 0.02396 0.13615
O O_11_4 0.30949 0.15475 0.13690

_iza_sc_Energy_eV_TO2 = 0.009805

_iza_sc_FrameworkDensity = 10.596466

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.333103 0.000070 0.102330
EDGE 1 0.333034 -0.000070 -0.102330
EDGE 1 -0.000070 -0.333103 0.102330
EDGE 1 0.666966 0.000070 0.102330
EDGE 1 0.333103 0.333034 0.102330

#MMJT_TO_anneal_parms 12 9.100569663 15.788919917 0.333103426 0.000069514 0.102329965 0.332282195 0.178556335 0.863255835 0.023964719 0.136145065 0.154745237 0.136902758 0.009804849
# Graph Descriptor
# 164
# 1
# 0 
# 4
# 0 18 0
# 0 36 0
# 0 45 0
# 0 48 0

Viewer

164L_1_23

CIF file

CGD file