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3L_2_17248

Structure Data

Name

3L_2_17248

Type Code

sql

Spacegroup

P 2

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

2.554

UC volume (Å³)

1174.422

avg. TD₁₀

222

Lattice Parameters

2.791

59.622

10.954

90.000

139.893

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_2_17248_2D_bgbmin.cif
# energy = 0.109275
#FD = 2.55 T-atoms/1000 Angstroms^3

_cell_length_a           2.7914
_cell_length_b           59.6223
_cell_length_c           10.9538
_cell_angle_alpha        90.0000
_cell_angle_beta         139.8934
_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 0.68344 0.00000 0.22806
O O_11_1 1.37866 -0.01238 0.29312
O O_11_2 1.00000 0.00186 0.00000
O O_12_1 0.93733 0.02516 0.31273
Si Si2 0.50000 0.04082 0.50000
O O_22_1 1.00000 0.05542 0.50000

_iza_sc_Energy_eV_TO2 = 0.109275

_iza_sc_FrameworkDensity = 2.554454

_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 
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
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.683442 0.000000 0.228057
EDGE 1 1.683442 0.000000 0.228057
EDGE 1 -0.683442 0.000000 -0.228057
EDGE 1 1.500000 0.040816 0.500000
EDGE 1 -0.316558 0.000000 0.228057
ATOM 2 4 0.500000 0.040816 0.500000
EDGE 2 1.500000 0.040816 0.500000
EDGE 2 -0.316558 0.000000 0.228057
EDGE 2 -0.500000 0.040816 0.500000
EDGE 2 1.316558 0.000000 0.771943

#MMJT_TO_anneal_parms 15 2.791396864 59.622322009 10.953770259 2.441599575 0.683441734 0.228057387 0.040815813 1.378655660 -0.012376909 0.293115896 0.001863873 0.937328288 0.025157044 0.312730910 0.055423751 0.109275496
# Graph Descriptor
# 3
# 2
# 0 4 
# 4
# 0 3 0
# 0 9 0
# 0 3 1
# 1 3 1

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3L_2_17248

CIF file

CGD file