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3L_1_24

Structure Data

Name

3L_1_24

Type Code

sql

Spacegroup

P 2

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

2.211

UC volume (Å³)

452.294

avg. TD₁₀

222

Lattice Parameters

2.777

58.658

6.209

90.000

153.435

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_3L_1_24_2D_bgbmin.cif
# energy = 0.200259
#FD = 2.21 T-atoms/1000 Angstroms^3

_cell_length_a           2.7768
_cell_length_b           58.6577
_cell_length_c           6.2092
_cell_angle_alpha        90.0000
_cell_angle_beta         153.4349
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2'
_symmetry_Int_Tables_number 3

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 1.00000 0.00000 0.50000
O O_11_1 0.50000 -0.01503 0.50000
O O_11_2 1.00000 0.01503 0.00000

_iza_sc_Energy_eV_TO2 = 0.200259

_iza_sc_FrameworkDensity = 2.210907

_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 1.000000 0.000000 0.500000
EDGE 1 2.000000 0.000000 0.500000
EDGE 1 -1.000000 0.000000 -0.500000
EDGE 1 0.000000 0.000000 0.500000
EDGE 1 3.000000 0.000000 1.500000

#MMJT_TO_anneal_parms 6 2.776840458 58.657698852 6.209239717 2.677944786 -0.015025876 0.015026108 0.200258644
# Graph Descriptor
# 3
# 1
# 6 
# 2
# 0 3 0
# 0 9 0

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3L_1_24

CIF file

CGD file