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2L_2_105413

Structure Data

Name

2L_2_105413

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

32.612

UC volume (Å³)

122.652

avg. TD₁₀

383

Lattice Parameters

24.595

5.001

6.897

158.416

23.579

145.573

Topological Data

CS and VS

CS T1	1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	3.0.6.6.6.6
CS T2	1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	3.3.6_{2}.0.0.0

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_105413_2D_bgbmin.cif
# energy = 0.862533
#FD = 32.61 T-atoms/1000 Angstroms^3

_cell_length_a           24.5949
_cell_length_b           5.0010
_cell_length_c           6.8973
_cell_angle_alpha        158.4164
_cell_angle_beta         23.5791
_cell_angle_gamma        145.5730
_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 0.34468 0.47485 0.17737
O O_11_1 0.42739 -0.08564 0.36107
O O_12_1 0.21758 0.82472 0.69807
O O_12_2 0.22308 -0.66240 0.62385
Si Si2 0.11062 0.14959 0.57126
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.862533

_iza_sc_FrameworkDensity = 32.612468

_iza_sc_avgTD10 = 382.000

loop_
_iza_sc_CoordinationSequence
1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
3.3.6_{2}.0.0.0
3.0.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.344679 0.474851 0.177373
EDGE 1 0.344679 1.474851 1.177373
EDGE 1 0.110617 0.149594 0.571263
EDGE 1 0.110617 1.149594 1.571263
EDGE 1 0.344679 -0.525149 -0.822627
ATOM 2 4 0.110617 0.149594 0.571263
EDGE 2 -0.110617 -0.149594 1.428737
EDGE 2 -0.110617 0.850406 1.428737
EDGE 2 0.344679 0.474851 0.177373
EDGE 2 0.344679 -0.525149 -0.822627

#MMJT_TO_anneal_parms 21 24.594928650 5.001004571 6.897301403 2.764887757 0.411532147 2.540727908 0.344678980 0.474850759 0.177372598 0.110616893 0.149593880 0.571262553 0.427386689 -0.085643715 0.361069737 0.217575749 0.824716330 0.698072062 0.223079054 -0.662399284 0.623845346 0.862532918
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 4 1
# 1 11 1
# 1 14 1

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2L_2_105413

CIF file

CGD file