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81L_2_4177

Structure Data

Name

81L_2_4177

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

8.864

UC volume (Å³)

902.535

avg. TD₁₀

220

Lattice Parameters

7.822

14.750

90.000

Topological Data

CS and VS

CS T1	1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.8.3.8.3.0

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_81L_2_4177_2D_bgbmin.cif
# energy = 0.120085
#FD = 8.86 T-atoms/1000 Angstroms^3

_cell_length_a           7.8223
_cell_length_b           7.8223
_cell_length_c           14.7501
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12328 0.12295 0.56750
O O_11_1 0.00000 0.00000 0.62978
O O_11_2 0.23262 -0.00024 0.49997
O O_12_1 0.25031 0.24972 0.62539
Si Si2 0.37704 0.37674 0.56749
O O_22_1 0.50000 0.50000 0.62977
O O_22_2 0.26737 0.49973 0.50001

_iza_sc_Energy_eV_TO2 = 0.120085

_iza_sc_FrameworkDensity = 8.864002

_iza_sc_avgTD10 = 219.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.8.3.8.3.0
3.8.3.8.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.123277 0.122955 0.567504
EDGE 1 -0.123277 -0.122955 0.567504
EDGE 1 0.122955 -0.123277 0.432496
EDGE 1 0.377041 0.376739 0.567491
EDGE 1 -0.122955 0.123277 0.432496
ATOM 2 4 0.377041 0.376739 0.567491
EDGE 2 0.622959 0.623261 0.567491
EDGE 2 0.376739 0.622959 0.432509
EDGE 2 0.123277 0.122955 0.567504
EDGE 2 0.623261 0.377041 0.432509

#MMJT_TO_anneal_parms 19 7.822256907 14.750135335 0.123276747 0.122954618 0.567503759 0.377041368 0.376738800 0.567491001 0.629779157 0.232621348 -0.000239508 0.499965889 0.250307318 0.249715920 0.625386567 0.629773180 0.267374860 0.499725754 0.500007540 0.120084920
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 16 0
# 0 0 1
# 1 12 1
# 1 19 1

Viewer

81L_2_4177

CIF file

CGD file