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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 101-125 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
atom_E
✕
plane_index
✕
Magnetic moment
✕
Au
72
Na
-0.225
110
-0.000
Au
72
Mg
-0.004
110
0.000
AlAu
72
-0.295
110
-0.000
Au
72
Si
-0.830
110
-0.000
Au
72
P
-1.888
110
-0.003
Au
72
S
-0.945
110
-0.000
Au
72
Cl
-0.243
110
-0.000
Au
72
Ar
-0.025
110
-0.000
Au
72
H
-1.117
110
0.000
Au
72
He
0.002
110
0.000
Au
72
Li
-0.299
110
-0.000
Au
72
Be
-0.039
110
-0.004
Au
72
B
-0.349
110
0.000
Au
72
C
-1.248
110
0.001
Au
72
N
-3.124
110
0.000
Au
72
O
-1.533
110
-0.000
Au
72
F
-0.424
110
0.000
Au
72
Ne
-0.013
110
-0.000
Au
72
Na
-0.225
110
-0.000
Au
72
Mg
-0.004
110
0.000
AlAu
72
-0.295
110
0.000
Au
72
Si
-0.830
110
-0.000
Au
72
P
-1.888
110
0.000
Au
72
S
-0.945
110
-0.000
Au
72
Cl
-0.243
110
-0.000
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