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2L_2_56055

Structure Data

Name

2L_2_56055

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

31.728

UC volume (Å³)

126.072

avg. TD₁₀

505

Lattice Parameters

13.162

11.690

3.011

127.733

51.595

159.551

Topological Data

CS and VS

CS T1	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.5.6_{2}.6.6
CS T2	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.6.6.6_{2}.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_2L_2_56055_2D_bgbmin.cif
# energy = 0.643043
#FD = 31.73 T-atoms/1000 Angstroms^3

_cell_length_a           13.1615
_cell_length_b           11.6903
_cell_length_c           3.0108
_cell_angle_alpha        127.7326
_cell_angle_beta         51.5952
_cell_angle_gamma        159.5507
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25415 0.07855 0.00315
O O_11_1 0.26276 0.17353 0.70496
O O_12_1 0.03846 1.31216 0.04683
O O_12_2 0.52437 0.23747 0.55995
Si Si2 0.25080 0.64026 0.49424
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.643043

_iza_sc_FrameworkDensity = 31.728099

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.254150 0.078546 0.003151
EDGE 1 0.254150 0.078546 1.003151
EDGE 1 -0.250799 -0.640256 -0.494243
EDGE 1 0.749201 0.359744 -0.494243
EDGE 1 0.254150 0.078546 -0.996849
ATOM 2 4 0.250799 0.640256 0.494243
EDGE 2 -0.250799 0.359744 1.505757
EDGE 2 0.749201 1.359744 0.505757
EDGE 2 -0.254150 -0.078546 -0.003151
EDGE 2 0.745850 0.921454 -0.003151

#MMJT_TO_anneal_parms 21 13.161488542 11.690330698 3.010776262 2.229353757 0.900506787 2.784685580 0.254150021 0.078546147 0.003150525 0.250798721 0.640256194 0.494243092 0.262761836 0.173529944 0.704958126 0.038461664 1.312162020 0.046826305 0.524372141 0.237465523 0.559946463 0.643042687
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 21 1
# 1 14 1
# 1 25 1

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2L_2_56055

CIF file

CGD file