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57L_2_45543

Structure Data

Name

57L_2_45543

Type Code

bew

Spacegroup

P b c m

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

21.988

UC volume (Å³)

545.747

avg. TD₁₀

221

Lattice Parameters

5.364

9.557

10.645

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_45543_2D_bgbmin.cif
# energy = 0.916392
#FD = 21.99 T-atoms/1000 Angstroms^3

_cell_length_a           5.3644
_cell_length_b           9.5568
_cell_length_c           10.6453
_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 0.10633 0.49946 0.13322
O O_11_1 0.00000 0.00000 0.00000
O O_11_2 -0.09080 0.51046 0.25000
O O_12_1 0.21180 0.65087 0.08599
O O_12_2 -0.16756 0.83897 0.09213
Si Si2 0.02264 0.75000 0.00000

_iza_sc_Energy_eV_TO2 = 0.916392

_iza_sc_FrameworkDensity = 21.988179

_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 0.106326 0.499456 0.133217
EDGE 1 -0.106326 0.500544 -0.133217
EDGE 1 0.106326 0.499456 0.366783
EDGE 1 0.022637 0.750000 0.000000
EDGE 1 -0.022637 0.250000 0.000000
ATOM 2 4 0.022637 0.750000 0.000000
EDGE 2 0.106326 0.499456 0.133217
EDGE 2 -0.106326 0.500544 -0.133217
EDGE 2 0.106326 1.000544 -0.133217
EDGE 2 -0.106326 0.999456 0.133217

#MMJT_TO_anneal_parms 15 5.364396297 9.556793770 10.645324778 0.106326029 0.499456271 0.133217244 0.022636586 -0.090796632 0.510459232 0.211798136 0.650869348 0.085989381 -0.167560347 0.838968581 0.092133306 0.916391956
# Graph Descriptor
# 57
# 2
# 0 2 
# 4
# 0 10 0
# 0 15 0
# 0 0 1
# 0 10 1

Viewer

57L_2_45543

CIF file

CGD file