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54L_2_199804

Structure Data

Name

54L_2_199804

Type Code

dhb

Spacegroup

P c c a

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

13.540

UC volume (Å³)

1181.704

avg. TD₁₀

246

Lattice Parameters

46.638

5.022

5.045

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_199804_2D_bgbmin.cif
# energy = 0.482700
#FD = 13.54 T-atoms/1000 Angstroms^3

_cell_length_a           46.6376
_cell_length_b           5.0225
_cell_length_c           5.0449
_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 0.11036 0.08115 0.07212
O O_11_1 0.09330 -0.10035 0.29010
O O_12_1 0.11328 0.38766 0.22730
O O_12_2 0.35900 -0.07952 0.49360
Si Si2 0.14504 0.36837 0.34459
O O_22_1 0.15917 0.41106 0.05299

_iza_sc_Energy_eV_TO2 = 0.482700

_iza_sc_FrameworkDensity = 13.539722

_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 0.110362 0.081150 0.072125
EDGE 1 0.110362 -0.081150 0.572125
EDGE 1 0.145041 0.368374 0.344594
EDGE 1 0.145041 -0.368374 -0.155406
EDGE 1 0.110362 -0.081150 -0.427875
ATOM 2 4 0.145041 0.368374 0.344594
EDGE 2 0.145041 0.631626 0.844594
EDGE 2 0.110362 0.081150 0.072125
EDGE 2 0.110362 -0.081150 0.572125
EDGE 2 0.145041 0.631626 -0.155406

#MMJT_TO_anneal_parms 21 46.637608156 5.022501198 5.044915854 0.110362124 0.081149893 0.072124525 0.145041441 0.368373962 0.344593832 0.093295476 -0.100352254 0.290101608 0.113277939 0.387658465 0.227302947 0.358996469 -0.079524444 0.493598848 0.159172498 0.411064221 0.052989504 0.482699532
# Graph Descriptor
# 54
# 2
# 0 0 
# 4
# 0 21 0
# 0 0 1
# 0 22 1
# 1 23 1

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54L_2_199804

CIF file

CGD file