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2L_2_56294

Structure Data

Name

2L_2_56294

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

33.324

UC volume (Å³)

120.032

avg. TD₁₀

565

Lattice Parameters

20.145

9.624

2.946

72.785

108.797

167.126

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.6_{2}.6_{2}

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_56294_2D_bgbmin.cif
# energy = 0.791677
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           20.1455
_cell_length_b           9.6243
_cell_length_c           2.9461
_cell_angle_alpha        72.7849
_cell_angle_beta         108.7973
_cell_angle_gamma        167.1262
_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 0.21860 0.09804 0.07023
O O_11_1 0.21620 0.00321 0.65697
O O_12_1 0.04459 1.31802 0.23439
O O_12_2 0.49756 -0.23465 0.15703
Si Si2 0.26291 0.63212 0.65688
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.791677

_iza_sc_FrameworkDensity = 33.323873

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.218596 0.098035 0.070234
EDGE 1 0.218596 0.098035 1.070234
EDGE 1 -0.262910 -0.632115 -0.656878
EDGE 1 0.737090 1.367885 0.343122
EDGE 1 0.218596 0.098035 -0.929766
ATOM 2 4 0.262910 0.632115 0.656878
EDGE 2 -0.262910 -0.632115 1.343122
EDGE 2 0.737090 1.367885 0.343122
EDGE 2 -0.218596 -0.098035 -0.070234
EDGE 2 0.781404 1.901965 0.929766

#MMJT_TO_anneal_parms 21 20.145503287 9.624289710 2.946144250 1.270336087 1.898871117 2.916902483 0.218595982 0.098035003 0.070234428 0.262909879 0.632115473 0.656877733 0.216196466 0.003207473 0.656966534 0.044592644 1.318017205 0.234388586 0.497559472 -0.234650568 0.157030363 0.791676928
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 25 1
# 1 11 1
# 1 25 1

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2L_2_56294

CIF file

CGD file