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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_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
Age
✕
str_E
✕
1
Au
54
H
0.464
15M
-168.070
2
Au
54
He
3.597
15M
-165.069
3
Au
54
Li
1.620
15M
-168.230
4
Au
54
Be
0.461
15M
-169.147
5
Au
54
B
0.094
15M
-171.055
6
Au
54
C
0.055
15M
-171.207
7
Au
54
N
0.748
15M
-170.577
8
Au
54
O
0.843
15M
-169.926
9
Au
54
F
1.259
15M
-168.695
10
Au
54
Ne
3.424
15M
-165.085
11
Au
54
Na
2.111
15M
-167.652
12
Au
54
Mg
1.410
15M
-167.509
13
AlAu
54
0.934
15M
-169.611
14
Au
54
Si
0.866
15M
-170.944
15
Au
54
P
1.150
15M
-171.031
16
Au
54
S
1.251
15M
-169.906
17
Au
54
Cl
1.721
15M
-167.868
18
Au
54
Ar
3.651
15M
-165.095
19
Au
54
H
0.885
15M
-168.428
20
Au
54
He
3.568
15M
-165.069
21
Au
54
Li
1.954
15M
-167.904
22
Au
54
Be
1.213
15M
-167.816
23
Au
54
B
0.861
15M
-169.754
24
Au
54
C
1.062
15M
-170.497
25
Au
54
N
1.146
15M
-170.360
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