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53L_2_3485

Structure Data

Name

53L_2_3485

Type Code

bew

Spacegroup

P m n a

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

8.315

UC volume (Å³)

1443.161

avg. TD₁₀

221

Lattice Parameters

10.726

16.259

8.276

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_53L_2_3485_2D_bgbmin.cif
# energy = 0.421031
#FD = 8.32 T-atoms/1000 Angstroms^3

_cell_length_a           10.7256
_cell_length_b           16.2588
_cell_length_c           8.2757
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13308 0.58829 0.24995
O O_11_1 0.25000 0.65139 0.25000
O O_11_2 0.00000 0.63051 0.20572
O O_12_1 0.15823 0.49711 0.15035
O O_12_2 0.35354 0.57193 0.05285
Si Si2 0.25596 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.421031

_iza_sc_FrameworkDensity = 8.315019

_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 0.133084 0.588285 0.249947
EDGE 1 0.366916 0.588285 0.250053
EDGE 1 -0.133084 0.588285 0.249947
EDGE 1 0.255956 0.500000 0.000000
EDGE 1 0.244044 0.500000 0.500000
ATOM 2 4 0.255956 0.500000 0.000000
EDGE 2 0.133084 0.588285 0.249947
EDGE 2 0.366916 0.588285 0.250053
EDGE 2 0.133084 0.411715 -0.249947
EDGE 2 0.366916 0.411715 -0.250053

#MMJT_TO_anneal_parms 16 10.725596268 16.258842503 8.275741477 0.133083872 0.588285139 0.249946934 0.255956106 0.651389857 0.630511444 0.205718781 0.158227135 0.497109008 0.150353957 0.353535167 0.571930047 0.052854984 0.421030620
# Graph Descriptor
# 53
# 2
# 0 3 
# 4
# 0 3 0
# 0 21 0
# 0 0 1
# 0 3 1

Viewer

53L_2_3485

CIF file

CGD file