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57L_2_45481

Structure Data

Name

57L_2_45481

Type Code

bew

Spacegroup

P b c m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

6.937

UC volume (Å³)

1729.947

avg. TD₁₀

221

Lattice Parameters

5.539

9.646

32.377

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_45481_2D_bgbmin.cif
# energy = 0.999264
#FD = 6.94 T-atoms/1000 Angstroms^3

_cell_length_a           5.5393
_cell_length_b           9.6459
_cell_length_c           32.3769
_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 0.24684 0.50050 0.02360
O O_11_1 0.00000 0.00000 0.00000
O O_11_2 0.50000 0.00000 0.00000
O O_12_1 0.15930 0.65681 0.03355
O O_12_2 -0.15640 0.84390 0.03290
Si Si2 0.00159 0.75000 0.00000

_iza_sc_Energy_eV_TO2 = 0.999264

_iza_sc_FrameworkDensity = 6.936558

_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 0.246836 0.500500 0.023597
EDGE 1 -0.246836 0.499500 -0.023597
EDGE 1 0.753164 0.499500 -0.023597
EDGE 1 0.001591 0.750000 0.000000
EDGE 1 -0.001591 0.250000 0.000000
ATOM 2 4 0.001591 0.750000 0.000000
EDGE 2 0.246836 0.500500 0.023597
EDGE 2 -0.246836 0.499500 -0.023597
EDGE 2 0.246836 0.999500 -0.023597
EDGE 2 -0.246836 1.000500 0.023597

#MMJT_TO_anneal_parms 13 5.539346390 9.645912138 32.376909234 0.246836009 0.500499816 0.023596930 0.001591493 0.159300673 0.656812244 0.033546323 -0.156401499 0.843895658 0.032903706 0.999264460
# Graph Descriptor
# 57
# 2
# 0 2 
# 4
# 0 10 0
# 0 13 0
# 0 0 1
# 0 10 1

Viewer

57L_2_45481

CIF file

CGD file