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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 526-8 out of 8
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Magnetic moment
✕
str_E
✕
ads_site
✕
plane_index
✕
BeCu
54
0.000
-195.504
2h
111
Cu
54
B
-0.000
-197.683
2h
111
Cu
54
C
-0.000
-199.306
2h
111
Cu
54
N
-0.000
-199.897
2h
111
Cu
54
O
-0.000
-199.470
2h
111
Cu
54
F
0.000
-197.506
2h
111
Cu
54
Ne
-0.000
-192.866
2h
111
Cu
54
Na
0.000
-195.024
2h
111
Cu
54
Mg
-0.000
-194.558
2h
111
AlCu
54
-0.000
-196.341
2h
111
Cu
54
Si
-0.000
-197.812
2h
111
Cu
54
P
-0.000
-198.589
2h
111
Cu
54
S
-0.000
-198.348
2h
111
Cu
54
Cl
-0.000
-196.487
2h
111
Cu
54
Ar
0.000
-192.878
2h
111
Cu
54
H
-0.000
-196.520
3h
111
Cu
54
He
-0.000
-192.846
3h
111
Cu
54
Li
0.000
-195.476
3h
111
BeCu
54
0.000
-195.497
3h
111
Cu
54
B
0.000
-197.667
3h
111
Cu
54
C
-0.000
-199.261
3h
111
Cu
54
N
0.000
-199.816
3h
111
Cu
54
O
0.000
-199.380
3h
111
Cu
54
F
0.000
-197.474
3h
111
Cu
54
Ne
0.000
-192.866
3h
111
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