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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 551-8 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)
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)
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
slab_E
✕
Volume
✕
ads_E
✕
Maximum force
✕
plane_index
✕
Cu
54
Na
15M
-192.845
1730.483
-1.954
0.009
111
Cu
54
Mg
15M
-192.845
1730.483
-1.707
0.005
111
AlCu
54
15M
-192.845
1730.483
-3.184
0.008
111
Cu
54
Si
15M
-192.845
1730.483
-4.102
0.009
111
Cu
54
P
15M
-192.845
1730.483
-3.815
0.004
111
Cu
54
S
15M
-192.845
1730.483
-4.518
0.009
111
Cu
54
Cl
15M
-192.845
1730.483
-3.393
0.009
111
Cu
54
Ar
15M
-192.845
1730.483
-0.008
0.009
111
Cu
54
H
15M
-192.845
1730.483
-2.559
0.006
111
Cu
54
He
15M
-192.845
1730.483
-0.003
0.006
111
Cu
54
Li
15M
-192.845
1730.483
-2.322
0.007
111
BeCu
54
15M
-192.845
1730.483
-2.589
0.009
111
Cu
54
B
15M
-192.845
1730.483
-4.498
0.008
111
Cu
54
C
15M
-192.845
1730.483
-5.161
0.010
111
Cu
54
N
15M
-192.845
1730.483
-3.931
0.008
111
Cu
54
O
15M
-192.845
1730.483
-5.094
0.007
111
Cu
54
F
15M
-192.845
1730.483
-4.236
0.009
111
Cu
54
Ne
15M
-192.845
1730.483
-0.008
0.007
111
Cu
54
Na
15M
-192.845
1730.483
-1.948
0.006
111
Cu
54
Mg
15M
-192.845
1730.483
-1.691
0.010
111
AlCu
54
15M
-192.845
1730.483
-3.201
0.010
111
Cu
54
Si
15M
-192.845
1730.483
-4.137
0.010
111
Cu
54
P
15M
-192.845
1730.483
-3.853
0.006
111
Cu
54
S
15M
-192.845
1730.483
-4.557
0.008
111
Cu
54
Cl
15M
-192.845
1730.483
-3.318
0.011
111
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