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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 451-8 out of 8
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Uniqe row ID (id)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
Username
✕
Magnetic moment
✕
Charge
✕
Maximum force
✕
Cu
72
H
15M
hecc
-0.000
0.000
0.007
Cu
72
He
15M
hecc
-0.000
0.000
0.009
Cu
72
Li
15M
hecc
-0.000
0.000
0.008
BeCu
72
15M
hecc
0.000
0.000
0.010
Cu
72
B
15M
hecc
-0.000
0.000
0.009
Cu
72
C
15M
hecc
-0.000
0.000
0.010
Cu
72
N
15M
hecc
0.000
0.000
0.007
Cu
72
O
15M
hecc
0.000
0.000
0.010
Cu
72
F
15M
hecc
0.000
0.000
0.008
Cu
72
Ne
15M
hecc
-0.000
0.000
0.008
Cu
72
Na
15M
hecc
-0.000
0.000
0.009
Cu
72
Mg
15M
hecc
-0.000
0.000
0.010
AlCu
72
15M
hecc
-0.000
0.000
0.006
Cu
72
Si
15M
hecc
-0.000
0.000
0.009
Cu
72
P
15M
hecc
-0.000
0.000
0.008
Cu
72
S
15M
hecc
0.000
0.000
0.009
Cu
72
Cl
15M
hecc
-0.000
0.000
0.009
Cu
72
Ar
15M
hecc
0.000
0.000
0.013
Cu
72
H
15M
hecc
0.000
0.000
0.006
Cu
72
He
15M
hecc
-0.000
0.000
0.010
Cu
72
Li
15M
hecc
0.000
0.000
0.008
BeCu
72
15M
hecc
0.000
0.000
0.008
Cu
72
B
15M
hecc
0.000
0.000
0.010
Cu
72
C
15M
hecc
-0.000
0.000
0.006
Cu
72
N
15M
hecc
-0.000
0.000
0.007
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