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2L_2_57364

Structure Data

Name

2L_2_57364

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

32.483

UC volume (Å³)

123.141

avg. TD₁₀

505

Lattice Parameters

19.795

9.814

3.031

114.392

68.853

166.472

Topological Data

CS and VS

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

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_57364_2D_bgbmin.cif
# energy = 0.687546
#FD = 32.48 T-atoms/1000 Angstroms^3

_cell_length_a           19.7947
_cell_length_b           9.8143
_cell_length_c           3.0312
_cell_angle_alpha        114.3916
_cell_angle_beta         68.8533
_cell_angle_gamma        166.4717
_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 0.24973 0.16225 0.29746
O O_11_1 0.24253 0.05908 0.67726
O O_12_1 0.01800 1.25860 0.71993
O O_12_2 0.53588 -0.16057 0.61092
Si Si2 0.24879 0.61146 0.40458
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 = 0.687546

_iza_sc_FrameworkDensity = 32.483356

_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 0.249727 0.162251 0.297462
EDGE 1 0.249727 0.162251 1.297462
EDGE 1 -0.248790 -0.611462 0.595415
EDGE 1 0.751210 1.388538 0.595415
EDGE 1 0.249727 0.162251 -0.702538
ATOM 2 4 0.248790 0.611462 0.404585
EDGE 2 -0.248790 -0.611462 -0.404585
EDGE 2 0.751210 1.388538 0.595415
EDGE 2 -0.249727 -0.162251 0.702538
EDGE 2 0.750273 1.837749 0.702538

#MMJT_TO_anneal_parms 21 19.794734072 9.814333598 3.031165989 1.996510860 1.201717312 2.905478740 0.249726891 0.162251141 0.297461860 0.248790277 0.611462183 0.404584800 0.242525163 0.059077725 0.677256250 0.017995361 1.258604256 0.719930035 0.535879552 -0.160573794 0.610919011 0.687546321
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 25 1
# 1 9 1
# 1 25 1

Viewer

2L_2_57364

CIF file

CGD file