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2L_2_54523

Structure Data

Name

2L_2_54523

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

33.326

UC volume (Å³)

120.022

avg. TD₁₀

382

Lattice Parameters

13.652

7.295

3.059

88.742

78.504

153.203

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{2}.6_{2}

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_54523_2D_bgbmin.cif
# energy = 0.503623
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           13.6519
_cell_length_b           7.2945
_cell_length_c           3.0591
_cell_angle_alpha        88.7415
_cell_angle_beta         78.5038
_cell_angle_gamma        153.2034
_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 0.18108 0.99914 0.34481
O O_11_1 0.24371 1.00598 0.78696
O O_12_1 0.33468 0.45088 1.16664
O O_12_2 0.11203 0.44311 0.35689
Si Si2 0.24639 0.49277 0.99613
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 = 0.503623

_iza_sc_FrameworkDensity = 33.326386

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.181075 0.999139 0.344810
EDGE 1 0.181075 0.999139 1.344810
EDGE 1 0.246394 1.492766 -0.003865
EDGE 1 -0.246394 0.507234 1.003865
EDGE 1 0.181075 0.999139 -0.655190
ATOM 2 4 0.246394 0.492766 0.996135
EDGE 2 -0.246394 -0.492766 1.003865
EDGE 2 0.753606 1.507234 0.003865
EDGE 2 0.181075 -0.000861 1.344810
EDGE 2 -0.181075 0.000861 1.655190

#MMJT_TO_anneal_parms 21 13.651906030 7.294545157 3.059142171 1.548831715 1.370149748 2.673903166 0.181075086 0.999139144 0.344809773 0.246394221 0.492765863 0.996134656 0.243709554 1.005979242 0.786960214 0.334679058 0.450884678 1.166642608 0.112030880 0.443108046 0.356885781 0.503623351
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 1
# 0 14 1
# 1 11 1
# 1 25 1

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2L_2_54523

CIF file

CGD file