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129L_1_3

Structure Data

Name

129L_1_3

Type Code

n/a

Spacegroup

129

P 4/n m m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

2.061

UC volume (Å³)

3880.997

avg. TD₁₀

Lattice Parameters

37.332

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_129L_1_3_1D_bgbmin.cif
# energy = 0.117742
#FD = 2.06 T-atoms/1000 Angstroms^3

_cell_length_a           37.3321
_cell_length_b           37.3321
_cell_length_c           2.7847
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n m m:1'
_symmetry_Int_Tables_number 129

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04258 0.04258 0.50000
O O_11_1 0.05912 0.05912 0.00000
O O_11_2 0.04980 0.00000 0.50001

_iza_sc_Energy_eV_TO2 = 0.117742

_iza_sc_FrameworkDensity = 2.061317

_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 0.042576 0.042576 0.500000
EDGE 1 0.042576 0.042576 -0.500000
EDGE 1 0.042576 -0.042576 0.500000
EDGE 1 -0.042576 0.042576 0.500000
EDGE 1 0.042576 0.042576 1.500000

#MMJT_TO_anneal_parms 6 37.332147692 2.784705408 0.042576317 0.059117029 0.049804538 0.500013851 0.117741997
# Graph Descriptor
# 129
# 1
# 5 
# 2
# 0 16 0
# 0 31 0

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129L_1_3

CIF file

CGD file