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57L_2_45638

Structure Data

Name

57L_2_45638

Type Code

bew

Spacegroup

P b c m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

4.286

UC volume (Å³)

2799.596

avg. TD₁₀

221

Lattice Parameters

5.539

9.647

52.391

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_45638_2D_bgbmin.cif
# energy = 0.999270
#FD = 4.29 T-atoms/1000 Angstroms^3

_cell_length_a           5.5394
_cell_length_b           9.6466
_cell_length_c           52.3912
_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 0.24682 0.99962 0.01459
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.50000 0.50000 0.00000
O O_12_1 0.15954 0.84325 0.02073
O O_12_2 -0.15612 0.65619 0.02033
Si Si2 0.00199 0.75000 0.00000

_iza_sc_Energy_eV_TO2 = 0.999270

_iza_sc_FrameworkDensity = 4.286311

_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 0.246824 0.999617 0.014586
EDGE 1 -0.246824 1.000383 -0.014586
EDGE 1 0.753176 1.000383 -0.014586
EDGE 1 0.001985 0.750000 0.000000
EDGE 1 -0.001985 1.250000 0.000000
ATOM 2 4 0.001985 0.750000 0.000000
EDGE 2 0.246824 0.999617 0.014586
EDGE 2 -0.246824 1.000383 -0.014586
EDGE 2 0.246824 0.500383 -0.014586
EDGE 2 -0.246824 0.499617 0.014586

#MMJT_TO_anneal_parms 13 5.539449250 9.646558059 52.391226323 0.246824241 0.999617174 0.014586223 0.001985107 0.159541499 0.843253296 0.020728888 -0.156122552 0.656186938 0.020327399 0.999270216
# Graph Descriptor
# 57
# 2
# 0 2 
# 4
# 0 11 0
# 0 14 0
# 0 0 1
# 0 11 1

Viewer

57L_2_45638

CIF file

CGD file