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2L_2_58103

Structure Data

Name

2L_2_58103

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

33.315

UC volume (Å³)

120.066

avg. TD₁₀

565

Lattice Parameters

20.435

9.964

2.868

104.623

82.345

166.002

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_58103_2D_bgbmin.cif
# energy = 0.902457
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           20.4350
_cell_length_b           9.9637
_cell_length_c           2.8676
_cell_angle_alpha        104.6231
_cell_angle_beta         82.3452
_cell_angle_gamma        166.0024
_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 0.16619 0.00328 0.99999
O O_11_1 0.10901 -0.19955 1.37089
O O_12_1 0.04631 1.31439 -0.15756
O O_12_2 0.48874 -0.24976 1.29993
Si Si2 0.25717 0.62133 0.63449
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 = 0.902457

_iza_sc_FrameworkDensity = 33.315431

_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 0.166191 0.003276 0.999993
EDGE 1 0.166191 0.003276 1.999993
EDGE 1 -0.257171 -0.621334 1.365508
EDGE 1 0.742829 1.378666 1.365508
EDGE 1 0.166191 0.003276 -0.000007
ATOM 2 4 0.257171 0.621334 0.634492
EDGE 2 -0.257171 -0.621334 -0.634492
EDGE 2 0.742829 1.378666 1.365508
EDGE 2 -0.166191 -0.003276 1.000007
EDGE 2 0.833809 1.996724 1.000007

#MMJT_TO_anneal_parms 21 20.435032403 9.963698138 2.867567754 1.826017688 1.437194552 2.897289208 0.166191443 0.003276356 0.999992563 0.257171159 0.621334489 0.634491949 0.109011459 -0.199550375 1.370885042 0.046306975 1.314387655 -0.157557950 0.488744376 -0.249760081 1.299934140 0.902457060
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 26 1
# 1 9 1
# 1 26 1

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2L_2_58103

CIF file

CGD file