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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 1-25 out of 594
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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
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
slab_E
✕
Energy
✕
ads_site
✕
1
Au
54
H
-168.070
-165.064
-168.070
2f
2
Au
54
He
-165.069
-165.064
-165.069
2f
3
Au
54
Li
-168.230
-165.064
-168.230
2f
4
Au
54
Be
-169.147
-165.064
-169.147
2f
5
Au
54
B
-171.055
-165.064
-171.055
2f
6
Au
54
C
-171.207
-165.064
-171.207
2f
7
Au
54
N
-170.577
-165.064
-170.577
2f
8
Au
54
O
-169.926
-165.064
-169.926
2f
9
Au
54
F
-168.695
-165.064
-168.695
2f
10
Au
54
Ne
-165.085
-165.064
-165.085
2f
11
Au
54
Na
-167.652
-165.064
-167.652
2f
12
Au
54
Mg
-167.509
-165.064
-167.509
2f
13
AlAu
54
-169.611
-165.064
-169.611
2f
14
Au
54
Si
-170.944
-165.064
-170.944
2f
15
Au
54
P
-171.031
-165.064
-171.031
2f
16
Au
54
S
-169.906
-165.064
-169.906
2f
17
Au
54
Cl
-167.868
-165.064
-167.868
2f
18
Au
54
Ar
-165.095
-165.064
-165.095
2f
19
Au
54
H
-168.428
-165.064
-168.428
1b
20
Au
54
He
-165.069
-165.064
-165.069
1b
21
Au
54
Li
-167.904
-165.064
-167.904
1b
22
Au
54
Be
-167.816
-165.064
-167.816
1b
23
Au
54
B
-169.754
-165.064
-169.754
1b
24
Au
54
C
-170.497
-165.064
-170.497
1b
25
Au
54
N
-170.360
-165.064
-170.360
1b
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