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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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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Maximum force
✕
Dipole_val
✕
1
Au
54
H
0.000
0.008
-0.123
2
Au
54
He
0.000
0.006
-0.011
3
Au
54
Li
0.000
0.008
-2.696
4
Au
54
Be
0.000
0.008
-0.238
5
Au
54
B
0.000
0.008
-0.022
6
Au
54
C
0.000
0.009
0.044
7
Au
54
N
0.000
0.008
0.360
8
Au
54
O
0.000
0.009
0.594
9
Au
54
F
0.000
0.005
1.029
10
Au
54
Ne
0.000
0.010
-0.012
11
Au
54
Na
0.000
0.005
-4.669
12
Au
54
Mg
0.000
0.010
-2.555
13
AlAu
54
0.000
0.010
-0.805
14
Au
54
Si
0.000
0.006
-0.276
15
Au
54
P
0.000
0.006
0.008
16
Au
54
S
0.000
0.007
0.191
17
Au
54
Cl
0.000
0.010
0.752
18
Au
54
Ar
0.000
0.006
-0.077
19
Au
54
H
0.000
0.010
-0.004
20
Au
54
He
0.000
0.009
-0.017
21
Au
54
Li
0.000
0.009
-3.955
22
Au
54
Be
0.000
0.009
-1.093
23
Au
54
B
0.000
0.009
-0.008
24
Au
54
C
0.000
0.006
0.475
25
Au
54
N
0.000
0.010
0.930
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