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54L_2_202112

Structure Data

Name

54L_2_202112

Type Code

bew

Spacegroup

P c c a

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

8.518

UC volume (Å³)

1408.701

avg. TD₁₀

221

Lattice Parameters

26.393

5.538

9.637

90.000

Topological Data

CS and VS

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

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_202112_2D_bgbmin.cif
# energy = 0.998654
#FD = 8.52 T-atoms/1000 Angstroms^3

_cell_length_a           26.3933
_cell_length_b           5.5381
_cell_length_c           9.6375
_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 0.22108 0.25317 0.49707
O O_11_1 0.25000 0.00000 0.49210
O O_11_2 0.25000 0.50000 0.49553
O O_12_1 0.20804 0.34598 0.34263
O O_12_2 0.21047 0.33825 0.65544
Si Si2 0.25000 0.50000 0.24971

_iza_sc_Energy_eV_TO2 = 0.998654

_iza_sc_FrameworkDensity = 8.518458

_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 0.221075 0.253169 0.497074
EDGE 1 0.278925 -0.253169 0.497074
EDGE 1 0.278925 0.746831 0.497074
EDGE 1 0.250000 0.500000 0.249713
EDGE 1 0.250000 0.500000 0.749713
ATOM 2 4 0.250000 0.500000 0.249713
EDGE 2 0.221075 0.253169 0.497074
EDGE 2 0.221075 0.746831 -0.002926
EDGE 2 0.278925 0.746831 0.497074
EDGE 2 0.278925 0.253169 -0.002926

#MMJT_TO_anneal_parms 15 26.393275867 5.538096613 9.637545476 0.221075453 0.253169015 0.497074349 0.249713087 0.492100258 0.495533165 0.208036286 0.345978815 0.342632337 0.210469191 0.338248798 0.655437973 0.998654002
# Graph Descriptor
# 54
# 2
# 0 2 
# 4
# 0 1 0
# 0 2 0
# 0 0 1
# 0 23 1

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54L_2_202112

CIF file

CGD file