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189L_2_156

Structure Data

Name

189L_2_156

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

10.016

UC volume (Å³)

798.720

avg. TD₁₀

303

Lattice Parameters

5.240

33.584

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_2_156_2D_bgbmin.cif
# energy = 0.009587
#FD = 10.02 T-atoms/1000 Angstroms^3

_cell_length_a           5.2404
_cell_length_b           5.2404
_cell_length_c           33.5842
_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 0.17981
O O_11_1 0.45814 0.00000 0.16372
O O_12_1 0.66667 0.33333 0.22774
Si Si2 0.66667 0.33333 0.27568
O O_22_1 0.54186 0.00000 0.29177

_iza_sc_Energy_eV_TO2 = 0.009587

_iza_sc_FrameworkDensity = 10.015931

_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 
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
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.666667 0.333333 0.179809
EDGE 1 0.333333 0.666667 0.179809
EDGE 1 0.666667 0.333333 0.275678
EDGE 1 0.333333 -0.333333 0.179809
EDGE 1 1.333333 0.666667 0.179809
ATOM 2 4 0.666667 0.333333 0.275678
EDGE 2 0.333333 0.666667 0.275678
EDGE 2 0.666667 0.333333 0.179809
EDGE 2 0.333333 -0.333333 0.275678
EDGE 2 1.333333 0.666667 0.275678

#MMJT_TO_anneal_parms 9 5.240425230 33.584197868 0.179808508 0.275677944 0.458136925 0.163716076 0.227743084 0.541859737 0.291770443 0.009587044
# Graph Descriptor
# 189
# 2
# 2 2 
# 3
# 0 25 0
# 0 0 1
# 1 25 1

Viewer

189L_2_156

CIF file

CGD file