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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
last_column file
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
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)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Maximum force
✕
Calculator
✕
Energy
✕
Username
✕
1
Au
54
H
-1.889
0.008
vasp
-168.070
hecc
2
Au
54
He
-0.007
0.006
vasp
-165.069
hecc
3
Au
54
Li
-2.868
0.008
vasp
-168.230
hecc
4
Au
54
Be
-4.044
0.008
vasp
-169.147
hecc
5
Au
54
B
-5.643
0.008
vasp
-171.055
hecc
6
Au
54
C
-4.895
0.009
vasp
-171.207
hecc
7
Au
54
N
-2.390
0.008
vasp
-170.577
hecc
8
Au
54
O
-3.329
0.009
vasp
-169.926
hecc
9
Au
54
F
-3.208
0.005
vasp
-168.695
hecc
10
Au
54
Ne
-0.009
0.010
vasp
-165.085
hecc
11
Au
54
Na
-2.363
0.005
vasp
-167.652
hecc
12
Au
54
Mg
-2.441
0.010
vasp
-167.509
hecc
13
AlAu
54
-4.253
0.010
vasp
-169.611
hecc
14
Au
54
Si
-5.051
0.006
vasp
-170.944
hecc
15
Au
54
P
-4.079
0.006
vasp
-171.031
hecc
16
Au
54
S
-3.898
0.007
vasp
-169.906
hecc
17
Au
54
Cl
-2.562
0.010
vasp
-167.868
hecc
18
Au
54
Ar
-0.005
0.006
vasp
-165.095
hecc
19
Au
54
H
-2.247
0.010
vasp
-168.428
hecc
20
Au
54
He
-0.007
0.009
vasp
-165.069
hecc
21
Au
54
Li
-2.541
0.009
vasp
-167.904
hecc
22
Au
54
Be
-2.713
0.009
vasp
-167.816
hecc
23
Au
54
B
-4.341
0.009
vasp
-169.754
hecc
24
Au
54
C
-4.185
0.006
vasp
-170.497
hecc
25
Au
54
N
-2.172
0.010
vasp
-170.360
hecc
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