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2L_2_111495

Structure Data

Name

2L_2_111495

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

33.113

UC volume (Å³)

120.800

avg. TD₁₀

505

Lattice Parameters

9.756

10.234

8.978

163.168

149.502

39.998

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_111495_2D_bgbmin.cif
# energy = 0.730396
#FD = 33.11 T-atoms/1000 Angstroms^3

_cell_length_a           9.7564
_cell_length_b           10.2343
_cell_length_c           8.9784
_cell_angle_alpha        163.1678
_cell_angle_beta         149.5017
_cell_angle_gamma        39.9975
_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 0.23767 0.20197 0.09575
O O_11_1 0.27125 -0.34232 0.49702
O O_12_1 0.07775 0.88704 0.22030
O O_12_2 0.48891 0.37905 0.65024
Si Si2 0.26518 0.13096 0.51489
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 = 0.730396

_iza_sc_FrameworkDensity = 33.112634

_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 0.237670 0.201969 0.095751
EDGE 1 0.237670 1.201969 1.095751
EDGE 1 -0.265185 -0.130963 -0.514895
EDGE 1 0.734815 0.869037 1.485105
EDGE 1 0.237670 -0.798031 -0.904249
ATOM 2 4 0.265185 0.130963 0.514895
EDGE 2 -0.265185 -0.130963 -0.514895
EDGE 2 0.734815 -0.130963 0.485105
EDGE 2 -0.237670 -0.201969 -0.095751
EDGE 2 0.762330 0.798031 1.904249

#MMJT_TO_anneal_parms 21 9.756370999 10.234284544 8.978444307 2.847815786 2.609296687 0.698087659 0.237670336 0.201969011 0.095751349 0.265184846 0.130962929 0.514894521 0.271246143 -0.342317552 0.497023017 0.077753299 0.887035118 0.220299564 0.488914144 0.379053157 0.650241334 0.730396070
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 1
# 0 23 1
# 1 9 1
# 1 19 1

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2L_2_111495

CIF file

CGD file