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187L_1_4

Structure Data

Name

187L_1_4

Type Code

n/a

Spacegroup

187

P -6 m 2

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

16.950

UC volume (Å³)

353.980

avg. TD₁₀

109

Lattice Parameters

12.142

2.773

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_187L_1_4_1D_bgbmin.cif
# energy = 0.091504
#FD = 16.95 T-atoms/1000 Angstroms^3

_cell_length_a           12.1415
_cell_length_b           12.1415
_cell_length_c           2.7727
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 m 2'
_symmetry_Int_Tables_number 187

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33869 0.41812 0.50000
O O_11_1 0.36585 0.36342 0.00000
O O_11_2 0.42824 0.57176 0.50000
O O_11_3 0.19125 0.38250 0.50000

_iza_sc_Energy_eV_TO2 = 0.091504

_iza_sc_FrameworkDensity = 16.950322

_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

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.338688 0.418124 0.500000
EDGE 1 0.338688 0.418124 -0.500000
EDGE 1 0.581876 0.661312 0.500000
EDGE 1 0.079436 0.418124 0.500000
EDGE 1 0.338688 0.418124 1.500000

#MMJT_TO_anneal_parms 8 12.141456445 2.772688545 0.338687652 0.418124007 0.365846757 0.363415798 0.571758099 0.382496491 0.091504491
# Graph Descriptor
# 187
# 1
# 5 
# 3
# 0 7 0
# 0 22 0
# 0 23 0

Viewer

187L_1_4

CIF file

CGD file