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28L_1_20

Structure Data

Name

28L_1_20

Type Code

sql

Spacegroup

P m a 2

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

2.157

UC volume (Å³)

927.228

avg. TD₁₀

222

Lattice Parameters

5.554

2.777

60.126

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_28L_1_20_2D_bgbmin.cif
# energy = 0.200259
#FD = 2.16 T-atoms/1000 Angstroms^3

_cell_length_a           5.5537
_cell_length_b           2.7768
_cell_length_c           60.1256
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m a 2'
_symmetry_Int_Tables_number 28

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.00002 0.00000
O O_11_1 0.25000 0.50003 -0.01466
O O_11_2 0.00000 1.00000 0.01466

_iza_sc_Energy_eV_TO2 = 0.200259

_iza_sc_FrameworkDensity = 2.156956

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.250000 0.000022 0.000000
EDGE 1 0.250000 1.000022 0.000000
EDGE 1 -0.250000 -0.000022 0.000000
EDGE 1 0.250000 -0.999978 0.000000
EDGE 1 0.750000 -0.000022 0.000000

#MMJT_TO_anneal_parms 7 5.553735270 2.776794755 60.125633932 0.000021527 0.500026697 -0.014659125 0.014658269 0.200259178
# Graph Descriptor
# 28
# 1
# 4 
# 2
# 0 3 0
# 0 9 0

Viewer

28L_1_20

CIF file

CGD file