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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 1-25 out of 31
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VASP file
last_column file
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Dipole_val
ads_site
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)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
ads_E
✕
plane_index
✕
atom_E
✕
Age
✕
Calculator
✕
slab_E
✕
Au
54
H
-1.889
100
-1.117
13M
vasp
-165.064
Au
54
He
-0.007
100
0.002
13M
vasp
-165.064
Au
54
Li
-2.868
100
-0.299
13M
vasp
-165.064
Au
54
Be
-4.044
100
-0.039
13M
vasp
-165.064
Au
54
B
-5.643
100
-0.349
13M
vasp
-165.064
Au
54
C
-4.895
100
-1.248
13M
vasp
-165.064
Au
54
N
-2.390
100
-3.124
13M
vasp
-165.064
Au
54
O
-3.329
100
-1.533
13M
vasp
-165.064
Au
54
F
-3.208
100
-0.424
13M
vasp
-165.064
Au
54
Ne
-0.009
100
-0.013
13M
vasp
-165.064
Au
54
Na
-2.363
100
-0.225
13M
vasp
-165.064
Au
54
Mg
-2.441
100
-0.004
13M
vasp
-165.064
AlAu
54
-4.253
100
-0.295
13M
vasp
-165.064
Au
54
Si
-5.051
100
-0.830
13M
vasp
-165.064
Au
54
P
-4.079
100
-1.888
13M
vasp
-165.064
Au
54
S
-3.898
100
-0.945
13M
vasp
-165.064
Au
54
Cl
-2.562
100
-0.243
13M
vasp
-165.064
Au
54
Ar
-0.005
100
-0.025
13M
vasp
-165.064
Au
54
H
-2.247
100
-1.117
13M
vasp
-165.064
Au
54
He
-0.007
100
0.002
13M
vasp
-165.064
Au
54
Li
-2.541
100
-0.299
13M
vasp
-165.064
Au
54
Be
-2.713
100
-0.039
13M
vasp
-165.064
Au
54
B
-4.341
100
-0.349
13M
vasp
-165.064
Au
54
C
-4.185
100
-1.248
13M
vasp
-165.064
Au
54
N
-2.172
100
-3.124
13M
vasp
-165.064
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