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99L_1_5

Structure Data

Name

99L_1_5

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

8.234

UC volume (Å³)

485.809

avg. TD₁₀

Lattice Parameters

13.208

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_99L_1_5_1D_bgbmin.cif
# energy = 0.117744
#FD = 8.23 T-atoms/1000 Angstroms^3

_cell_length_a           13.2082
_cell_length_b           13.2082
_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 m'
_symmetry_Int_Tables_number 99

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37966 0.37966 0.00000
O O_11_1 0.33291 0.33291 0.50000
O O_11_2 0.35923 0.50000 -0.00003

_iza_sc_Energy_eV_TO2 = 0.117744

_iza_sc_FrameworkDensity = 8.233645

_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 0.379658 0.379658 0.000000
EDGE 1 0.379658 0.379658 1.000000
EDGE 1 0.620342 0.379658 0.000000
EDGE 1 0.379658 0.379658 -1.000000
EDGE 1 0.379658 0.620342 0.000000

#MMJT_TO_anneal_parms 7 13.208181134 2.784721826 0.379658255 0.332906335 0.499998897 0.359228842 -0.000026490 0.117743890
# Graph Descriptor
# 99
# 1
# 6 
# 2
# 0 1 0
# 0 15 0

Viewer

99L_1_5

CIF file

CGD file