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127L_1_1

Structure Data

Name

127L_1_1

Type Code

n/a

Spacegroup

127

P 4/m b m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

14.504

UC volume (Å³)

1103.151

avg. TD₁₀

Lattice Parameters

14.156

5.505

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_127L_1_1_1D_bgbmin.cif
# energy = 0.090278
#FD = 14.50 T-atoms/1000 Angstroms^3

_cell_length_a           14.1562
_cell_length_b           14.1562
_cell_length_c           5.5048
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m b m'
_symmetry_Int_Tables_number 127

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03231 0.15540 0.25000
O O_11_1 0.11004 0.07216 0.25000
O O_11_2 0.04512 0.21700 0.00000
O O_11_3 0.04512 0.21699 0.50000

_iza_sc_Energy_eV_TO2 = 0.090278

_iza_sc_FrameworkDensity = 14.503771

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.032310 0.155403 0.250001
EDGE 1 -0.155403 0.032310 0.250001
EDGE 1 0.032310 0.155403 -0.250001
EDGE 1 0.032310 0.155403 0.749999
EDGE 1 0.155403 -0.032310 0.250001

#MMJT_TO_anneal_parms 12 14.156241778 5.504819770 0.032309926 0.155402983 0.250001002 0.110043276 0.072160173 0.249998938 0.045115978 0.216997695 0.045122129 0.216992888 0.090277675
# Graph Descriptor
# 127
# 1
# 0 
# 3
# 0 4 0
# 0 28 0
# 0 29 0

Viewer

127L_1_1

CIF file

CGD file