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127L_1_11

Structure Data

Name

127L_1_11

Type Code

n/a

Spacegroup

127

P 4/m b m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

15.248

UC volume (Å³)

524.677

avg. TD₁₀

Lattice Parameters

13.726

2.785

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_11_1D_bgbmin.cif
# energy = 0.117742
#FD = 15.25 T-atoms/1000 Angstroms^3

_cell_length_a           13.7264
_cell_length_b           13.7264
_cell_length_c           2.7847
_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 0.00636 0.16364 0.50000
O O_11_1 0.09943 0.09199 0.50000
O O_11_2 0.00883 0.22721 0.00000

_iza_sc_Energy_eV_TO2 = 0.117742

_iza_sc_FrameworkDensity = 15.247546

_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 0.006360 0.163640 0.500000
EDGE 1 -0.163640 0.006360 0.500000
EDGE 1 0.006360 0.163640 -0.500000
EDGE 1 0.163640 -0.006360 0.500000
EDGE 1 0.006360 0.163640 1.500000

#MMJT_TO_anneal_parms 8 13.726426494 2.784678381 0.006360067 0.163639922 0.099431577 0.091993041 0.008831165 0.227213984 0.117742007
# Graph Descriptor
# 127
# 1
# 13 
# 2
# 0 4 0
# 0 28 0

Viewer

127L_1_11

CIF file

CGD file