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13L_2_38596

Structure Data

Name

13L_2_38596

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

32.117

UC volume (Å³)

249.090

avg. TD₁₀

493

Lattice Parameters

5.422

9.295

4.943

90.000

89.962

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 36 45 54 64 74 84 94 104 114 124 134 144
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.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_13L_2_38596_2D_bgbmin.cif
# energy = 0.656570
#FD = 32.12 T-atoms/1000 Angstroms^3

_cell_length_a           5.4218
_cell_length_b           9.2950
_cell_length_c           4.9427
_cell_angle_alpha        90.0000
_cell_angle_beta         89.9620
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24986 0.68732 0.12908
O O_11_1 0.00000 0.60773 0.25000
O O_11_2 0.50000 0.60808 0.25000
O O_12_1 0.24973 0.81584 0.31926
O O_12_2 0.24984 0.22854 0.32114
Si Si2 0.24990 0.09449 0.07689
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.656570

_iza_sc_FrameworkDensity = 32.117062

_iza_sc_avgTD10 = 492.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 36 45 54 64 74 84 94 104 114 124 134 144 
1 4 12 24 36 45 54 64 74 84 94 104 114 124 134 144

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.249863 0.687318 0.129080
EDGE 1 -0.249863 0.687318 0.370920
EDGE 1 0.750137 0.687318 0.370920
EDGE 1 0.249904 0.905511 0.576891
EDGE 1 0.249904 0.905511 -0.423109
ATOM 2 4 0.249904 0.094489 0.076891
EDGE 2 -0.249904 -0.094489 -0.076891
EDGE 2 0.750096 -0.094489 -0.076891
EDGE 2 0.249863 0.312682 -0.370920
EDGE 2 0.249863 0.312682 0.629080

#MMJT_TO_anneal_parms 18 5.421767534 9.294956058 4.942720371 1.570133511 0.249863469 0.687318342 0.129080227 0.249904006 0.094488587 0.076890785 0.607726333 0.608078891 0.249733708 0.815839645 0.319258775 0.249841252 0.228543551 0.321144533 0.656569686
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 23 1
# 0 24 1
# 1 9 1
# 1 15 1

Viewer

13L_2_38596

CIF file

CGD file