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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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VASP file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
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)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
Volume
✕
Calculator
✕
Energy
✕
1
Au
54
H
-165.064
2654.442
vasp
-168.070
2
Au
54
He
-165.064
2654.442
vasp
-165.069
3
Au
54
Li
-165.064
2654.442
vasp
-168.230
4
Au
54
Be
-165.064
2654.442
vasp
-169.147
5
Au
54
B
-165.064
2654.442
vasp
-171.055
6
Au
54
C
-165.064
2654.442
vasp
-171.207
7
Au
54
N
-165.064
2654.442
vasp
-170.577
8
Au
54
O
-165.064
2654.442
vasp
-169.926
9
Au
54
F
-165.064
2654.442
vasp
-168.695
10
Au
54
Ne
-165.064
2654.442
vasp
-165.085
11
Au
54
Na
-165.064
2654.442
vasp
-167.652
12
Au
54
Mg
-165.064
2654.442
vasp
-167.509
13
AlAu
54
-165.064
2654.442
vasp
-169.611
14
Au
54
Si
-165.064
2654.442
vasp
-170.944
15
Au
54
P
-165.064
2654.442
vasp
-171.031
16
Au
54
S
-165.064
2654.442
vasp
-169.906
17
Au
54
Cl
-165.064
2654.442
vasp
-167.868
18
Au
54
Ar
-165.064
2654.442
vasp
-165.095
19
Au
54
H
-165.064
2654.442
vasp
-168.428
20
Au
54
He
-165.064
2654.442
vasp
-165.069
21
Au
54
Li
-165.064
2654.442
vasp
-167.904
22
Au
54
Be
-165.064
2654.442
vasp
-167.816
23
Au
54
B
-165.064
2654.442
vasp
-169.754
24
Au
54
C
-165.064
2654.442
vasp
-170.497
25
Au
54
N
-165.064
2654.442
vasp
-170.360
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