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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
Net charge in unit cell (charge)
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum stress
✕
ads_E
✕
Calculator
✕
1
Au
54
H
0.012
-1.889
vasp
2
Au
54
He
0.011
-0.007
vasp
3
Au
54
Li
0.011
-2.868
vasp
4
Au
54
Be
0.010
-4.044
vasp
5
Au
54
B
0.011
-5.643
vasp
6
Au
54
C
0.011
-4.895
vasp
7
Au
54
N
0.011
-2.390
vasp
8
Au
54
O
0.011
-3.329
vasp
9
Au
54
F
0.011
-3.208
vasp
10
Au
54
Ne
0.011
-0.009
vasp
11
Au
54
Na
0.011
-2.363
vasp
12
Au
54
Mg
0.010
-2.441
vasp
13
AlAu
54
0.010
-4.253
vasp
14
Au
54
Si
0.010
-5.051
vasp
15
Au
54
P
0.011
-4.079
vasp
16
Au
54
S
0.011
-3.898
vasp
17
Au
54
Cl
0.011
-2.562
vasp
18
Au
54
Ar
0.011
-0.005
vasp
19
Au
54
H
0.011
-2.247
vasp
20
Au
54
He
0.011
-0.007
vasp
21
Au
54
Li
0.012
-2.541
vasp
22
Au
54
Be
0.012
-2.713
vasp
23
Au
54
B
0.011
-4.341
vasp
24
Au
54
C
0.011
-4.185
vasp
25
Au
54
N
0.011
-2.172
vasp
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