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2L_2_112571

Structure Data

Name

2L_2_112571

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

32.921

UC volume (Å³)

121.504

avg. TD₁₀

505

Lattice Parameters

19.863

10.153

9.044

163.155

17.804

165.855

Topological Data

CS and VS

CS T1	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.6.6.6_{2}.0
CS T2	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.5.6_{2}.6.6

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_112571_2D_bgbmin.cif
# energy = 0.650673
#FD = 32.92 T-atoms/1000 Angstroms^3

_cell_length_a           19.8634
_cell_length_b           10.1532
_cell_length_c           9.0445
_cell_angle_alpha        163.1554
_cell_angle_beta         17.8037
_cell_angle_gamma        165.8550
_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 0.25946 0.22437 0.03903
O O_11_1 0.25481 -0.22224 0.69071
O O_12_1 0.01547 1.31090 1.06183
O O_12_2 0.55026 0.62690 0.76014
Si Si2 0.24500 0.42430 0.82030
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.650673

_iza_sc_FrameworkDensity = 32.920553

_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 0.259458 0.224371 0.039029
EDGE 1 0.259458 1.224371 1.039029
EDGE 1 -0.245001 -0.424302 0.179702
EDGE 1 0.754999 0.575698 -0.820298
EDGE 1 0.259458 -0.775629 -0.960971
ATOM 2 4 0.245001 0.424302 0.820298
EDGE 2 -0.245001 -0.424302 1.179702
EDGE 2 0.754999 1.575698 1.179702
EDGE 2 -0.259458 -0.224371 0.960971
EDGE 2 0.740542 0.775629 -0.039029

#MMJT_TO_anneal_parms 21 19.863401494 10.153242822 9.044534691 2.847598375 0.310732432 2.894716197 0.259458407 0.224371416 0.039029087 0.245001388 0.424301989 0.820297610 0.254808932 -0.222243672 0.690714182 0.015474026 1.310898158 1.061832279 0.550260602 0.626897934 0.760144779 0.650673279
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 10 1
# 0 21 1
# 1 11 1
# 1 26 1

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2L_2_112571

CIF file

CGD file