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2L_2_58112

Structure Data

Name

2L_2_58112

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

33.332

UC volume (Å³)

120.005

avg. TD₁₀

505

Lattice Parameters

22.536

11.280

3.059

129.293

53.787

168.290

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_58112_2D_bgbmin.cif
# energy = 0.668021
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           22.5359
_cell_length_b           11.2802
_cell_length_c           3.0591
_cell_angle_alpha        129.2928
_cell_angle_beta         53.7867
_cell_angle_gamma        168.2898
_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 0.21631 0.08757 0.43992
O O_11_1 0.20733 -0.02108 0.72346
O O_12_1 0.05731 1.34653 0.46875
O O_12_2 0.50263 -0.22608 0.88915
Si Si2 0.26116 0.63552 0.99965
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 = 0.668021

_iza_sc_FrameworkDensity = 33.331934

_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 0.216310 0.087567 0.439921
EDGE 1 0.216310 0.087567 1.439921
EDGE 1 -0.261163 -0.635524 1.000345
EDGE 1 0.738837 1.364476 1.000345
EDGE 1 0.216310 0.087567 -0.560079
ATOM 2 4 0.261163 0.635524 0.999655
EDGE 2 -0.261163 -0.635524 0.000345
EDGE 2 0.738837 1.364476 1.000345
EDGE 2 -0.216310 -0.087567 1.560079
EDGE 2 0.783690 1.912433 1.560079

#MMJT_TO_anneal_parms 21 22.535873893 11.280165936 3.059113681 2.256585483 0.938755041 2.937211136 0.216309996 0.087566565 0.439921409 0.261163058 0.635524061 0.999654601 0.207331238 -0.021081934 0.723457822 0.057311556 1.346530222 0.468754331 0.502628034 -0.226080876 0.889147829 0.668021484
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 26 1
# 1 10 1
# 1 26 1

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2L_2_58112

CIF file

CGD file