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164L_1_34

Structure Data

Name

164L_1_34

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

16.193

UC volume (Å³)

370.536

avg. TD₁₀

109

Lattice Parameters

12.389

2.787

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_164L_1_34_1D_bgbmin.cif
# energy = 0.124557
#FD = 16.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.3894
_cell_length_b           12.3894
_cell_length_c           2.7874
_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 0.29847 0.14924 0.49998
O O_11_1 0.37962 0.18981 -0.00002
O O_11_2 0.20967 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.124557

_iza_sc_FrameworkDensity = 16.192833

_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 0.298470 0.149235 0.499984
EDGE 1 0.298470 0.149235 1.499984
EDGE 1 0.149235 0.298470 0.500016
EDGE 1 0.298470 0.149235 -0.500016
EDGE 1 0.149235 -0.149235 0.500016

#MMJT_TO_anneal_parms 7 12.389426315 2.787374921 0.149235184 0.499984421 0.189808848 -0.000016830 0.209667293 0.124557049
# Graph Descriptor
# 164
# 1
# 13 
# 2
# 0 1 0
# 0 16 0

Viewer

164L_1_34

CIF file

CGD file