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MATLAB-code
ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 26-50 out of 594
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Dipole_val
ads_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum force
✕
ads_site
✕
atom_E
✕
Age
✕
str_E
✕
slab_E
✕
Magnetic moment
✕
Au
54
O
0.008
1b
-1.533
15M
-169.953
-165.064
-0.000
Au
54
F
0.007
1b
-0.424
15M
-168.878
-165.064
0.000
Au
54
Ne
0.009
1b
-0.013
15M
-165.084
-165.064
0.000
Au
54
Na
0.007
1b
-0.225
15M
-167.438
-165.064
0.000
Au
54
Mg
0.010
1b
-0.004
15M
-166.817
-165.064
0.000
AlAu
54
0.010
1b
-0.295
15M
-168.662
-165.064
-0.000
Au
54
Si
0.004
1b
-0.830
15M
-169.936
-165.064
-0.000
Au
54
P
0.009
1b
-1.888
15M
-170.059
-165.064
-0.000
Au
54
S
0.005
1b
-0.945
15M
-169.436
-165.064
0.000
Au
54
Cl
0.005
1b
-0.243
15M
-168.055
-165.064
0.000
Au
54
Ar
0.008
1b
-0.025
15M
-165.093
-165.064
0.000
Au
54
H
0.009
0t
-1.117
15M
-168.134
-165.064
-0.000
Au
54
He
0.008
0t
0.002
15M
-165.067
-165.064
0.000
Au
54
Li
0.005
0t
-0.299
15M
-167.627
-165.064
-0.000
Au
54
Be
0.007
0t
-0.039
15M
-166.735
-165.064
0.000
Au
54
B
0.007
0t
-0.349
15M
-168.412
-165.064
0.000
Au
54
C
0.010
0t
-1.248
15M
-169.007
-165.064
0.000
Au
54
N
0.005
0t
-3.124
15M
-168.955
-165.064
0.000
Au
54
O
0.009
0t
-1.533
15M
-168.874
-165.064
0.000
Au
54
F
0.008
0t
-0.424
15M
-168.510
-165.064
-0.000
Au
54
Ne
0.007
0t
-0.013
15M
-165.081
-165.064
0.000
Au
54
Na
0.008
0t
-0.225
15M
-167.240
-165.064
0.000
Au
54
Mg
0.010
0t
-0.004
15M
-166.341
-165.064
-0.000
AlAu
54
0.008
0t
-0.295
15M
-168.104
-165.064
0.000
Au
54
Si
0.007
0t
-0.830
15M
-168.778
-165.064
-0.000
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