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54L_2_205496

Structure Data

Name

54L_2_205496

Type Code

bew

Spacegroup

P c c a

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

5.267

UC volume (Å³)

2278.535

avg. TD₁₀

221

Lattice Parameters

11.078

21.328

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_205496_2D_bgbmin.cif
# energy = 0.999118
#FD = 5.27 T-atoms/1000 Angstroms^3

_cell_length_a           11.0780
_cell_length_b           21.3278
_cell_length_c           9.6438
_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 0.12662 0.46418 0.00017
O O_11_1 0.25000 0.50000 0.00157
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.17096 0.44896 0.15592
O O_12_2 0.32875 0.45016 0.34312
Si Si2 0.25000 0.50000 0.24880

_iza_sc_Energy_eV_TO2 = 0.999118

_iza_sc_FrameworkDensity = 5.266558

_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 0.126619 0.464182 0.000167
EDGE 1 0.373381 0.535818 0.000167
EDGE 1 -0.126619 0.535818 -0.000167
EDGE 1 0.250000 0.500000 0.248805
EDGE 1 0.250000 0.500000 -0.251195
ATOM 2 4 0.250000 0.500000 0.248805
EDGE 2 0.126619 0.464182 0.000167
EDGE 2 0.126619 0.535818 0.500167
EDGE 2 0.373381 0.535818 0.000167
EDGE 2 0.373381 0.464182 0.500167

#MMJT_TO_anneal_parms 14 11.077988743 21.327842578 9.643762196 0.126619015 0.464182087 0.000166526 0.248804694 0.001571095 0.170955136 0.448964024 0.155915822 0.328751991 0.450164061 0.343116885 0.999118346
# Graph Descriptor
# 54
# 2
# 0 2 
# 4
# 0 2 0
# 0 11 0
# 0 0 1
# 0 24 1

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54L_2_205496

CIF file

CGD file