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2L_2_56398

Structure Data

Name

2L_2_56398

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

31.617

UC volume (Å³)

126.513

avg. TD₁₀

565

Lattice Parameters

20.901

9.886

2.924

83.912

106.305

163.924

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_56398_2D_bgbmin.cif
# energy = 0.773891
#FD = 31.62 T-atoms/1000 Angstroms^3

_cell_length_a           20.9006
_cell_length_b           9.8865
_cell_length_c           2.9243
_cell_angle_alpha        83.9116
_cell_angle_beta         106.3046
_cell_angle_gamma        163.9243
_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 0.26744 0.21987 0.13123
O O_11_1 0.26374 0.12869 0.65683
O O_12_1 0.00504 1.22159 0.38177
O O_12_2 0.54021 -0.13528 0.56461
Si Si2 0.24426 0.58630 0.96033
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 = 0.773891

_iza_sc_FrameworkDensity = 31.617266

_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 0.267439 0.219868 0.131226
EDGE 1 0.267439 0.219868 1.131226
EDGE 1 -0.244256 -0.586301 -0.960327
EDGE 1 0.755744 1.413699 1.039673
EDGE 1 0.267439 0.219868 -0.868774
ATOM 2 4 0.244256 0.586301 0.960327
EDGE 2 -0.244256 -0.586301 1.039673
EDGE 2 0.755744 1.413699 1.039673
EDGE 2 -0.267439 -0.219868 -0.131226
EDGE 2 0.732561 1.780132 1.868774

#MMJT_TO_anneal_parms 21 20.900613718 9.886476645 2.924302239 1.464534405 1.855365479 2.861018039 0.267438714 0.219868149 0.131225722 0.244256108 0.586300931 0.960327367 0.263740307 0.128688793 0.656833358 0.005042820 1.221593512 0.381765771 0.540210101 -0.135283870 0.564608667 0.773890561
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 26 1
# 1 11 1
# 1 26 1

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2L_2_56398

CIF file

CGD file