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2L_2_56388

Structure Data

Name

2L_2_56388

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

33.304

UC volume (Å³)

120.108

avg. TD₁₀

565

Lattice Parameters

19.489

9.359

2.946

98.545

92.928

162.628

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_56388_2D_bgbmin.cif
# energy = 0.786376
#FD = 33.30 T-atoms/1000 Angstroms^3

_cell_length_a           19.4890
_cell_length_b           9.3587
_cell_length_c           2.9457
_cell_angle_alpha        98.5453
_cell_angle_beta         92.9278
_cell_angle_gamma        162.6276
_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 0.17501 0.01464 0.24875
O O_11_1 0.15822 -0.10830 0.68539
O O_12_1 0.07566 1.37868 0.14666
O O_12_2 0.47107 -0.28586 0.79207
Si Si2 0.27595 0.65652 0.58487
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.786376

_iza_sc_FrameworkDensity = 33.303609

_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 0.175005 0.014644 0.248749
EDGE 1 0.175005 0.014644 1.248749
EDGE 1 -0.275952 -0.656516 -0.584869
EDGE 1 0.724048 1.343484 1.415131
EDGE 1 0.175005 0.014644 -0.751251
ATOM 2 4 0.275952 0.656516 0.584869
EDGE 2 -0.275952 -0.656516 0.415131
EDGE 2 0.724048 1.343484 0.415131
EDGE 2 -0.175005 -0.014644 -0.248749
EDGE 2 0.824995 1.985356 1.751251

#MMJT_TO_anneal_parms 21 19.488987723 9.358727620 2.945688521 1.719940703 1.621896208 2.838387495 0.175005291 0.014644005 0.248749168 0.275952450 0.656516031 0.584868877 0.158215464 -0.108300378 0.685390608 0.075656341 1.378680069 0.146661505 0.471072381 -0.285856856 0.792065585 0.786376016
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 26 1
# 1 10 1
# 1 25 1

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2L_2_56388

CIF file

CGD file