Viewer

57L_2_44248

Structure Data

Name

57L_2_44248

Type Code

bew

Spacegroup

P b c m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

14.679

UC volume (Å³)

817.488

avg. TD₁₀

221

Lattice Parameters

16.581

4.637

10.632

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_57L_2_44248_2D_bgbmin.cif
# energy = 0.618628
#FD = 14.68 T-atoms/1000 Angstroms^3

_cell_length_a           16.5813
_cell_length_b           4.6372
_cell_length_c           10.6318
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16987 0.26048 0.11676
O O_11_1 0.10654 0.25000 0.00000
O O_11_2 0.12987 0.36146 0.25000
O O_12_1 0.25833 0.47257 0.07728
O O_12_2 0.17803 -0.08605 0.11446
Si Si2 0.22250 0.75000 0.00000

_iza_sc_Energy_eV_TO2 = 0.618628

_iza_sc_FrameworkDensity = 14.678931

_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 0.169873 0.260481 0.116759
EDGE 1 0.169873 0.239519 -0.116759
EDGE 1 0.169873 0.260481 0.383241
EDGE 1 0.222499 0.750000 0.000000
EDGE 1 0.222499 -0.250000 0.000000
ATOM 2 4 0.222499 0.750000 0.000000
EDGE 2 0.169873 0.260481 0.116759
EDGE 2 0.169873 1.260481 0.116759
EDGE 2 0.169873 1.239519 -0.116759
EDGE 2 0.169873 0.239519 -0.116759

#MMJT_TO_anneal_parms 16 16.581333309 4.637233758 10.631838472 0.169872680 0.260481103 0.116759139 0.222499001 0.106541219 0.129868630 0.361462274 0.258334039 0.472571520 0.077281001 0.178029093 -0.086045505 0.114463898 0.618628288
# Graph Descriptor
# 57
# 2
# 0 2 
# 4
# 0 7 0
# 0 15 0
# 0 0 1
# 0 2 1

Viewer

57L_2_44248

CIF file

CGD file