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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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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
Age
✕
1
Au
54
H
-168.070
15M
2
Au
54
He
-165.069
15M
3
Au
54
Li
-168.230
15M
4
Au
54
Be
-169.147
15M
5
Au
54
B
-171.055
15M
6
Au
54
C
-171.207
15M
7
Au
54
N
-170.577
15M
8
Au
54
O
-169.926
15M
9
Au
54
F
-168.695
15M
10
Au
54
Ne
-165.085
15M
11
Au
54
Na
-167.652
15M
12
Au
54
Mg
-167.509
15M
13
AlAu
54
-169.611
15M
14
Au
54
Si
-170.944
15M
15
Au
54
P
-171.031
15M
16
Au
54
S
-169.906
15M
17
Au
54
Cl
-167.868
15M
18
Au
54
Ar
-165.095
15M
19
Au
54
H
-168.428
15M
20
Au
54
He
-165.069
15M
21
Au
54
Li
-167.904
15M
22
Au
54
Be
-167.816
15M
23
Au
54
B
-169.754
15M
24
Au
54
C
-170.497
15M
25
Au
54
N
-170.360
15M
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