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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 127
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Dipole_val
ads_E
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Volume
✕
Energy
✕
ads_site
✕
Age
✕
Au
54
H
2654.442
-168.070
2f
15M
Au
54
He
2654.442
-165.069
2f
15M
Au
54
Li
2654.442
-168.230
2f
15M
Au
54
Be
2654.442
-169.147
2f
15M
Au
54
B
2654.442
-171.055
2f
15M
Au
54
C
2654.442
-171.207
2f
15M
Au
54
N
2654.442
-170.577
2f
15M
Au
54
O
2654.442
-169.926
2f
15M
Au
54
F
2654.442
-168.695
2f
15M
Au
54
Ne
2654.442
-165.085
2f
15M
Au
54
Na
2654.442
-167.652
2f
15M
Au
54
Mg
2654.442
-167.509
2f
15M
AlAu
54
2654.442
-169.611
2f
15M
Au
54
Si
2654.442
-170.944
2f
15M
Au
54
P
2654.442
-171.031
2f
15M
Au
54
S
2654.442
-169.906
2f
15M
Au
54
Cl
2654.442
-167.868
2f
15M
Au
54
Ar
2654.442
-165.095
2f
15M
Au
54
H
2654.442
-168.428
1b
15M
Au
54
He
2654.442
-165.069
1b
15M
Au
54
Li
2654.442
-167.904
1b
15M
Au
54
Be
2654.442
-167.816
1b
15M
Au
54
B
2654.442
-169.754
1b
15M
Au
54
C
2654.442
-170.497
1b
15M
Au
54
N
2654.442
-170.360
1b
15M
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