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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_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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)
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Charge
✕
ads_E
✕
Username
✕
1
Au
54
H
2654.442
0.000
-1.889
hecc
2
Au
54
He
2654.442
0.000
-0.007
hecc
3
Au
54
Li
2654.442
0.000
-2.868
hecc
4
Au
54
Be
2654.442
0.000
-4.044
hecc
5
Au
54
B
2654.442
0.000
-5.643
hecc
6
Au
54
C
2654.442
0.000
-4.895
hecc
7
Au
54
N
2654.442
0.000
-2.390
hecc
8
Au
54
O
2654.442
0.000
-3.329
hecc
9
Au
54
F
2654.442
0.000
-3.208
hecc
10
Au
54
Ne
2654.442
0.000
-0.009
hecc
11
Au
54
Na
2654.442
0.000
-2.363
hecc
12
Au
54
Mg
2654.442
0.000
-2.441
hecc
13
AlAu
54
2654.442
0.000
-4.253
hecc
14
Au
54
Si
2654.442
0.000
-5.051
hecc
15
Au
54
P
2654.442
0.000
-4.079
hecc
16
Au
54
S
2654.442
0.000
-3.898
hecc
17
Au
54
Cl
2654.442
0.000
-2.562
hecc
18
Au
54
Ar
2654.442
0.000
-0.005
hecc
19
Au
54
H
2654.442
0.000
-2.247
hecc
20
Au
54
He
2654.442
0.000
-0.007
hecc
21
Au
54
Li
2654.442
0.000
-2.541
hecc
22
Au
54
Be
2654.442
0.000
-2.713
hecc
23
Au
54
B
2654.442
0.000
-4.341
hecc
24
Au
54
C
2654.442
0.000
-4.185
hecc
25
Au
54
N
2654.442
0.000
-2.172
hecc
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