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54L_2_222687

Structure Data

Name

54L_2_222687

Type Code

bew

Spacegroup

P c c a

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

7.615

UC volume (Å³)

1575.774

avg. TD₁₀

221

Lattice Parameters

29.497

5.539

9.644

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	3.3.6.6.0.0

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_54L_2_222687_2D_bgbmin.cif
# energy = 0.999266
#FD = 7.62 T-atoms/1000 Angstroms^3

_cell_length_a           29.4975
_cell_length_b           5.5392
_cell_length_c           9.6441
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47411 0.24681 0.00051
O O_11_1 0.00000 0.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.46318 0.15945 0.15682
O O_12_2 0.46389 -0.15631 0.34391
Si Si2 0.50000 0.00175 0.25000

_iza_sc_Energy_eV_TO2 = 0.999266

_iza_sc_FrameworkDensity = 7.615247

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.474107 0.246815 0.000513
EDGE 1 0.525893 -0.246815 -0.000513
EDGE 1 0.525893 0.753185 -0.000513
EDGE 1 0.500000 0.001746 0.250000
EDGE 1 0.500000 -0.001746 -0.250000
ATOM 2 4 0.500000 0.001746 0.250000
EDGE 2 0.474107 0.246815 0.000513
EDGE 2 0.525893 -0.246815 -0.000513
EDGE 2 0.525893 0.246815 0.499487
EDGE 2 0.474107 -0.246815 0.500513

#MMJT_TO_anneal_parms 13 29.497536470 5.539243109 9.644085732 0.474107236 0.246814896 0.000512834 0.001746243 0.463179962 0.159451998 0.156819937 0.463890892 -0.156308341 0.343914309 0.999265952
# Graph Descriptor
# 54
# 2
# 0 4 
# 4
# 0 13 0
# 0 15 0
# 0 0 1
# 0 13 1

Viewer

54L_2_222687

CIF file

CGD file