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85L_2_8725

Structure Data

Name

85L_2_8725

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

16.805

UC volume (Å³)

952.110

avg. TD₁₀

236

Lattice Parameters

9.652

10.219

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 18 21 25 30 35 37 44 47 49 58 59 63
VS T1	3.3.4.6.0.0
CS T2	1 4 9 13 16 22 26 29 35 38 42 48 51 55 60 64
VS T2	3.4.6.6.0.0

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_85L_2_8725_2D_bgbmin.cif
# energy = 0.585943
#FD = 16.80 T-atoms/1000 Angstroms^3

_cell_length_a           9.6523
_cell_length_b           9.6523
_cell_length_c           10.2194
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09074 0.29819 0.15981
O O_11_1 -0.06801 0.32146 0.22463
O O_12_1 0.17113 0.13686 0.17093
O O_12_2 0.43262 0.18079 0.00021
Si Si2 0.49998 0.31976 0.06076
O O_22_1 0.38027 0.42466 0.06707

_iza_sc_Energy_eV_TO2 = 0.585943

_iza_sc_FrameworkDensity = 16.804648

_iza_sc_avgTD10 = 235.000

loop_
_iza_sc_CoordinationSequence
1 4 9 13 16 22 26 29 35 38 42 48 51 55 60 64 
1 4 7 13 18 21 25 30 35 37 44 47 49 58 59 63

loop_
_iza_sc_VertexSymbols
3.4.6.6.0.0
3.3.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.090736 0.298190 0.159806
EDGE 1 0.201810 0.590736 0.159806
EDGE 1 0.180241 -0.000024 0.060759
EDGE 1 0.000024 0.180241 -0.060759
EDGE 1 -0.201810 0.409264 0.159806
ATOM 2 4 0.499976 0.319759 0.060759
EDGE 2 0.319759 0.500024 -0.060759
EDGE 2 0.798190 0.409264 0.159806
EDGE 2 0.409264 0.201810 -0.159806
EDGE 2 0.680241 0.499976 -0.060759

#MMJT_TO_anneal_parms 20 9.652344685 10.219388966 0.090736191 0.298189827 0.159806031 0.499976342 0.319759363 0.060759116 -0.068008212 0.321464660 0.224630792 0.171133039 0.136862348 0.170932808 0.432622804 0.180786877 0.000210214 0.380270048 0.424658694 0.067074174 0.585943009
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 5 0
# 0 6 1
# 0 9 1
# 1 21 1

Viewer

85L_2_8725

CIF file

CGD file