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54L_2_199856

Structure Data

Name

54L_2_199856

Type Code

dhb

Spacegroup

P c c a

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

11.397

UC volume (Å³)

1403.838

avg. TD₁₀

246

Lattice Parameters

54.770

5.071

5.054

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78
VS T1	3.3.5.5.0.0
CS T2	1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60
VS T2	3.5.5.5.0.0

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_199856_2D_bgbmin.cif
# energy = 0.540147
#FD = 11.40 T-atoms/1000 Angstroms^3

_cell_length_a           54.7703
_cell_length_b           5.0711
_cell_length_c           5.0544
_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 0.38770 0.07757 0.00538
O O_11_1 0.40229 0.09923 0.28650
O O_12_1 0.36133 -0.08077 0.07813
O O_12_2 0.11527 0.36979 0.35258
Si Si2 0.14234 0.36701 0.22644
O O_22_1 0.15393 0.59008 0.01940

_iza_sc_Energy_eV_TO2 = 0.540147

_iza_sc_FrameworkDensity = 11.397326

_iza_sc_avgTD10 = 245.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78 
1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60

loop_
_iza_sc_VertexSymbols
3.3.5.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.387699 0.077566 0.005375
EDGE 1 0.387699 -0.077566 0.505375
EDGE 1 0.357657 -0.367014 0.226437
EDGE 1 0.357657 0.367014 -0.273563
EDGE 1 0.387699 -0.077566 -0.494625
ATOM 2 4 0.142343 0.367014 0.226437
EDGE 2 0.142343 0.632986 0.726437
EDGE 2 0.112301 -0.077566 0.005375
EDGE 2 0.112301 0.077566 0.505375
EDGE 2 0.142343 0.632986 -0.273563

#MMJT_TO_anneal_parms 21 54.770260199 5.071068275 5.054436560 0.387699087 0.077566273 0.005375224 0.142343401 0.367014177 0.226437194 0.402287156 0.099225475 0.286501721 0.361334685 -0.080770102 0.078125946 0.115268445 0.369793185 0.352581538 0.153926106 0.590081716 0.019399747 0.540146961
# Graph Descriptor
# 54
# 2
# 0 0 
# 4
# 0 21 0
# 0 1 1
# 0 26 1
# 1 23 1

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54L_2_199856

CIF file

CGD file