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10L_2_10073

Structure Data

Name

10L_2_10073

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

16.422

UC volume (Å³)

365.357

avg. TD₁₀

414

Lattice Parameters

17.063

7.433

2.903

90.000

82.899

90.000

Topological Data

CS and VS

CS T1	1 4 12 20 28 38 46 54 62 70 78 86 94 102 110 118
VS T1	5.5.5.5.5_{2}.0
CS T2	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T2	4.5.4.5.8_{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_10L_2_10073_2D_bgbmin.cif
# energy = 0.630050
#FD = 16.42 T-atoms/1000 Angstroms^3

_cell_length_a           17.0634
_cell_length_b           7.4330
_cell_length_c           2.9029
_cell_angle_alpha        90.0000
_cell_angle_beta         82.8986
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21236 0.21481 0.58181
O O_11_1 0.25613 0.26680 1.05035
O O_11_2 0.19714 0.00000 0.59072
O O_12_1 0.12677 0.31052 0.64495
Si Si2 0.07974 0.50000 0.69171
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.630050

_iza_sc_FrameworkDensity = 16.422403

_iza_sc_avgTD10 = 413.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118 
1 4 12 20 28 38 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.5.8_{2}.0
5.5.5.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.212356 0.214814 0.581811
EDGE 1 0.212356 0.214814 1.581811
EDGE 1 0.212356 -0.214814 0.581811
EDGE 1 0.079741 0.500000 0.691713
EDGE 1 0.212356 0.214814 -0.418189
ATOM 2 4 0.079741 0.500000 0.691713
EDGE 2 -0.079741 0.500000 0.308287
EDGE 2 -0.079741 0.500000 1.308287
EDGE 2 0.212356 0.214814 0.581811
EDGE 2 0.212356 0.785186 0.581811

#MMJT_TO_anneal_parms 17 17.063390818 7.433030497 2.902870398 1.446853679 0.212356302 0.214813650 0.581810755 0.079741196 0.691713150 0.256134833 0.266803685 1.050354937 0.197139653 0.590720551 0.126769951 0.310522230 0.644952884 0.630050082
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 21 0
# 0 0 1
# 1 4 1
# 1 5 1

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10L_2_10073

CIF file

CGD file