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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 1-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
↓
ID
✕
Formula
✕
Energy
✕
1
Au
54
H
-168.070
2
Au
54
He
-165.069
3
Au
54
Li
-168.230
4
Au
54
Be
-169.147
5
Au
54
B
-171.055
6
Au
54
C
-171.207
7
Au
54
N
-170.577
8
Au
54
O
-169.926
9
Au
54
F
-168.695
10
Au
54
Ne
-165.085
11
Au
54
Na
-167.652
12
Au
54
Mg
-167.509
13
AlAu
54
-169.611
14
Au
54
Si
-170.944
15
Au
54
P
-171.031
16
Au
54
S
-169.906
17
Au
54
Cl
-167.868
18
Au
54
Ar
-165.095
19
Au
54
H
-168.428
20
Au
54
He
-165.069
21
Au
54
Li
-167.904
22
Au
54
Be
-167.816
23
Au
54
B
-169.754
24
Au
54
C
-170.497
25
Au
54
N
-170.360
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