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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 26-8 out of 8
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Dipole_val
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
slab_E
✕
Volume
✕
ads_E
✕
Au
54
O
15M
-165.064
2654.442
-3.356
Au
54
F
15M
-165.064
2654.442
-3.390
Au
54
Ne
15M
-165.064
2654.442
-0.008
Au
54
Na
15M
-165.064
2654.442
-2.150
Au
54
Mg
15M
-165.064
2654.442
-1.750
AlAu
54
15M
-165.064
2654.442
-3.303
Au
54
Si
15M
-165.064
2654.442
-4.042
Au
54
P
15M
-165.064
2654.442
-3.107
Au
54
S
15M
-165.064
2654.442
-3.427
Au
54
Cl
15M
-165.064
2654.442
-2.748
Au
54
Ar
15M
-165.064
2654.442
-0.004
Au
54
H
15M
-165.064
2654.442
-1.953
Au
54
He
15M
-165.064
2654.442
-0.005
Au
54
Li
15M
-165.064
2654.442
-2.265
Au
54
Be
15M
-165.064
2654.442
-1.631
Au
54
B
15M
-165.064
2654.442
-2.999
Au
54
C
15M
-165.064
2654.442
-2.695
Au
54
N
15M
-165.064
2654.442
-0.767
Au
54
O
15M
-165.064
2654.442
-2.278
Au
54
F
15M
-165.064
2654.442
-3.022
Au
54
Ne
15M
-165.064
2654.442
-0.004
Au
54
Na
15M
-165.064
2654.442
-1.952
Au
54
Mg
15M
-165.064
2654.442
-1.273
AlAu
54
15M
-165.064
2654.442
-2.745
Au
54
Si
15M
-165.064
2654.442
-2.884
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