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2L_2_58102

Structure Data

Name

2L_2_58102

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

32.775

UC volume (Å³)

122.044

avg. TD₁₀

505

Lattice Parameters

23.261

11.555

3.017

128.711

54.864

168.536

Topological Data

CS and VS

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

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_58102_2D_bgbmin.cif
# energy = 0.658147
#FD = 32.77 T-atoms/1000 Angstroms^3

_cell_length_a           23.2605
_cell_length_b           11.5553
_cell_length_c           3.0168
_cell_angle_alpha        128.7107
_cell_angle_beta         54.8644
_cell_angle_gamma        168.5361
_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 0.18998 0.04405 0.93925
O O_11_1 0.15063 -0.12393 1.21221
O O_12_1 0.04465 1.30413 -0.06060
O O_12_2 0.50945 -0.21933 1.36027
Si Si2 0.26997 0.65513 0.52906
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 = 0.658147

_iza_sc_FrameworkDensity = 32.774980

_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 0.189981 0.044049 0.939253
EDGE 1 0.189981 0.044049 1.939253
EDGE 1 -0.269973 -0.655129 1.470940
EDGE 1 0.730027 1.344871 1.470940
EDGE 1 0.189981 0.044049 -0.060747
ATOM 2 4 0.269973 0.655129 0.529060
EDGE 2 -0.269973 -0.655129 -0.529060
EDGE 2 0.730027 1.344871 0.470940
EDGE 2 -0.189981 -0.044049 1.060747
EDGE 2 0.810019 1.955951 1.060747

#MMJT_TO_anneal_parms 21 23.260538843 11.555283064 3.016830774 2.246425672 0.957564956 2.941510453 0.189980752 0.044048902 0.939253487 0.269973264 0.655129276 0.529059908 0.150629753 -0.123927011 1.212210167 0.044648613 1.304125697 -0.060600826 0.509446880 -0.219331399 1.360268361 0.658147047
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 26 1
# 1 9 1
# 1 25 1

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2L_2_58102

CIF file

CGD file