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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
ASE-calculator name (calculator)
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)
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
ads_E
✕
slab_E
✕
Volume
✕
1
Au
54
H
100
-1.889
-165.064
2654.442
2
Au
54
He
100
-0.007
-165.064
2654.442
3
Au
54
Li
100
-2.868
-165.064
2654.442
4
Au
54
Be
100
-4.044
-165.064
2654.442
5
Au
54
B
100
-5.643
-165.064
2654.442
6
Au
54
C
100
-4.895
-165.064
2654.442
7
Au
54
N
100
-2.390
-165.064
2654.442
8
Au
54
O
100
-3.329
-165.064
2654.442
9
Au
54
F
100
-3.208
-165.064
2654.442
10
Au
54
Ne
100
-0.009
-165.064
2654.442
11
Au
54
Na
100
-2.363
-165.064
2654.442
12
Au
54
Mg
100
-2.441
-165.064
2654.442
13
AlAu
54
100
-4.253
-165.064
2654.442
14
Au
54
Si
100
-5.051
-165.064
2654.442
15
Au
54
P
100
-4.079
-165.064
2654.442
16
Au
54
S
100
-3.898
-165.064
2654.442
17
Au
54
Cl
100
-2.562
-165.064
2654.442
18
Au
54
Ar
100
-0.005
-165.064
2654.442
19
Au
54
H
100
-2.247
-165.064
2654.442
20
Au
54
He
100
-0.007
-165.064
2654.442
21
Au
54
Li
100
-2.541
-165.064
2654.442
22
Au
54
Be
100
-2.713
-165.064
2654.442
23
Au
54
B
100
-4.341
-165.064
2654.442
24
Au
54
C
100
-4.185
-165.064
2654.442
25
Au
54
N
100
-2.172
-165.064
2654.442
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