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189L_1_6

Structure Data

Name

189L_1_6

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

13.076

UC volume (Å³)

305.913

avg. TD₁₀

303

Lattice Parameters

5.240

12.862

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_189L_1_6_2D_bgbmin.cif
# energy = 0.009797
#FD = 13.08 T-atoms/1000 Angstroms^3

_cell_length_a           5.2405
_cell_length_b           5.2405
_cell_length_c           12.8624
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.66667 0.33333 0.12560
O O_11_1 0.66667 0.33333 0.00000
O O_11_2 0.54185 0.00000 0.16762

_iza_sc_Energy_eV_TO2 = 0.009797

_iza_sc_FrameworkDensity = 13.075766

_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 0.666667 0.333333 0.125600
EDGE 1 0.666667 0.333333 -0.125600
EDGE 1 0.333333 0.666667 0.125600
EDGE 1 0.333333 -0.333333 0.125600
EDGE 1 1.333333 0.666667 0.125600

#MMJT_TO_anneal_parms 5 5.240460521 12.862438832 0.125600098 0.541846898 0.167616955 0.009796888
# Graph Descriptor
# 189
# 1
# 2 
# 2
# 0 5 0
# 0 25 0

Viewer

189L_1_6

CIF file

CGD file