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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 1-8 out of 8
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ads_E
ads_site
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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
Formula
✕
Username
✕
Number of atoms
✕
Volume
✕
Dipole_val
✕
Au
54
H
hecc
55
2654.442
-0.123
Au
54
He
hecc
55
2654.442
-0.011
Au
54
Li
hecc
55
2654.442
-2.696
Au
54
Be
hecc
55
2654.442
-0.238
Au
54
B
hecc
55
2654.442
-0.022
Au
54
C
hecc
55
2654.442
0.044
Au
54
N
hecc
55
2654.442
0.360
Au
54
O
hecc
55
2654.442
0.594
Au
54
F
hecc
55
2654.442
1.029
Au
54
Ne
hecc
55
2654.442
-0.012
Au
54
Na
hecc
55
2654.442
-4.669
Au
54
Mg
hecc
55
2654.442
-2.555
AlAu
54
hecc
55
2654.442
-0.805
Au
54
Si
hecc
55
2654.442
-0.276
Au
54
P
hecc
55
2654.442
0.008
Au
54
S
hecc
55
2654.442
0.191
Au
54
Cl
hecc
55
2654.442
0.752
Au
54
Ar
hecc
55
2654.442
-0.077
Au
54
H
hecc
55
2654.442
-0.004
Au
54
He
hecc
55
2654.442
-0.017
Au
54
Li
hecc
55
2654.442
-3.955
Au
54
Be
hecc
55
2654.442
-1.093
Au
54
B
hecc
55
2654.442
-0.008
Au
54
C
hecc
55
2654.442
0.475
Au
54
N
hecc
55
2654.442
0.930
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