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10L_1_44

Structure Data

Name

10L_1_44

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

2.687

UC volume (Å³)

744.426

avg. TD₁₀

222

Lattice Parameters

97.042

2.777

90.000

84.202

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_10L_1_44_2D_bgbmin.cif
# energy = 0.200261
#FD = 2.69 T-atoms/1000 Angstroms^3

_cell_length_a           97.0420
_cell_length_b           2.7768
_cell_length_c           2.7768
_cell_angle_alpha        90.0000
_cell_angle_beta         84.2018
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02874 0.50000 0.02252
O O_11_1 0.03787 0.50000 -0.50974
O O_11_2 0.01962 0.00000 0.05480

_iza_sc_Energy_eV_TO2 = 0.200261

_iza_sc_FrameworkDensity = 2.686561

_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 0.028744 0.500000 0.022516
EDGE 1 0.028744 0.500000 1.022516
EDGE 1 0.028744 -0.500000 0.022516
EDGE 1 0.028744 0.500000 -0.977484
EDGE 1 0.028744 1.500000 0.022516

#MMJT_TO_anneal_parms 10 97.041973854 2.776840669 2.776836413 1.469598440 0.028744242 0.022516320 0.037873763 -0.509741727 0.019615255 0.054804308 0.200260782
# Graph Descriptor
# 10
# 1
# 20 
# 2
# 0 1 0
# 0 21 0

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10L_1_44

CIF file

CGD file