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2L_2_56221

Structure Data

Name

2L_2_56221

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

31.612

UC volume (Å³)

126.535

avg. TD₁₀

505

Lattice Parameters

24.718

11.868

3.006

51.863

129.387

169.292

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_56221_2D_bgbmin.cif
# energy = 0.643554
#FD = 31.61 T-atoms/1000 Angstroms^3

_cell_length_a           24.7183
_cell_length_b           11.8684
_cell_length_c           3.0060
_cell_angle_alpha        51.8632
_cell_angle_beta         129.3868
_cell_angle_gamma        169.2915
_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 0.26967 0.21869 0.01998
O O_11_1 0.25203 0.09806 0.72211
O O_12_1 -0.00505 1.19452 0.44192
O O_12_2 0.56753 -0.09517 0.98111
Si Si2 0.24006 0.58992 0.48941
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.643554

_iza_sc_FrameworkDensity = 31.611734

_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 0.269667 0.218691 0.019979
EDGE 1 0.269667 0.218691 1.019979
EDGE 1 -0.240059 -0.589916 -0.489406
EDGE 1 0.759941 1.410084 -0.489406
EDGE 1 0.269667 0.218691 -0.980021
ATOM 2 4 0.240059 0.589916 0.489406
EDGE 2 -0.240059 -0.589916 0.510594
EDGE 2 0.759941 1.410084 1.510594
EDGE 2 -0.269667 -0.218691 -0.019979
EDGE 2 0.730333 1.781309 -0.019979

#MMJT_TO_anneal_parms 21 24.718299957 11.868366569 3.006011576 0.905183353 2.258225585 2.954694409 0.269666783 0.218690953 0.019978932 0.240058543 0.589915631 0.489405848 0.252033185 0.098063214 0.722109030 -0.005047715 1.194518528 0.441921958 0.567532144 -0.095167833 0.981111444 0.643554448
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 24 1
# 1 10 1
# 1 26 1

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2L_2_56221

CIF file

CGD file