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85L_2_8783

Structure Data

Name

85L_2_8783

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

24.687

UC volume (Å³)

648.105

avg. TD₁₀

236

Lattice Parameters

9.600

7.032

90.000

Topological Data

CS and VS

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

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_8783_2D_bgbmin.cif
# energy = 0.582934
#FD = 24.69 T-atoms/1000 Angstroms^3

_cell_length_a           9.6002
_cell_length_b           9.6002
_cell_length_c           7.0321
_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 0.20134 0.40586 0.23467
O O_11_1 0.06588 0.32009 0.32933
O O_12_1 0.36348 0.32368 0.24755
O O_12_2 0.31966 0.06968 -0.00321
Si Si2 0.18152 0.00001 0.08592
O O_22_1 0.42480 0.38038 -0.09908

_iza_sc_Energy_eV_TO2 = 0.582934

_iza_sc_FrameworkDensity = 24.687491

_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 0.201343 0.405865 0.234666
EDGE 1 0.094135 0.701343 0.234666
EDGE 1 0.500005 0.318483 0.085920
EDGE 1 0.318483 0.499995 -0.085920
EDGE 1 -0.094135 0.298657 0.234666
ATOM 2 4 0.181517 0.000005 0.085920
EDGE 2 0.000005 -0.181517 -0.085920
EDGE 2 0.094135 -0.298657 0.234666
EDGE 2 0.298657 0.094135 -0.234666
EDGE 2 -0.000005 0.181517 -0.085920

#MMJT_TO_anneal_parms 20 9.600151018 7.032130198 0.201343457 0.405864751 0.234665647 0.181516582 0.000005268 0.085919743 0.065876999 0.320093146 0.329326456 0.363480615 0.323682452 0.247548090 0.319659134 0.069675762 -0.003208097 0.424801013 0.380379734 -0.099082741 0.582934281
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 5 0
# 0 7 1
# 0 9 1
# 1 19 1

Viewer

85L_2_8783

CIF file

CGD file