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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 1-25 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
ads_E
✕
Calculator
✕
Charge
✕
1
Au
54
H
-1.889
vasp
0.000
2
Au
54
He
-0.007
vasp
0.000
3
Au
54
Li
-2.868
vasp
0.000
4
Au
54
Be
-4.044
vasp
0.000
5
Au
54
B
-5.643
vasp
0.000
6
Au
54
C
-4.895
vasp
0.000
7
Au
54
N
-2.390
vasp
0.000
8
Au
54
O
-3.329
vasp
0.000
9
Au
54
F
-3.208
vasp
0.000
10
Au
54
Ne
-0.009
vasp
0.000
11
Au
54
Na
-2.363
vasp
0.000
12
Au
54
Mg
-2.441
vasp
0.000
13
AlAu
54
-4.253
vasp
0.000
14
Au
54
Si
-5.051
vasp
0.000
15
Au
54
P
-4.079
vasp
0.000
16
Au
54
S
-3.898
vasp
0.000
17
Au
54
Cl
-2.562
vasp
0.000
18
Au
54
Ar
-0.005
vasp
0.000
19
Au
54
H
-2.247
vasp
0.000
20
Au
54
He
-0.007
vasp
0.000
21
Au
54
Li
-2.541
vasp
0.000
22
Au
54
Be
-2.713
vasp
0.000
23
Au
54
B
-4.341
vasp
0.000
24
Au
54
C
-4.185
vasp
0.000
25
Au
54
N
-2.172
vasp
0.000
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