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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
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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
Formula
✕
distance
✕
Mass
✕
Calculator
✕
Magnetic moment
✕
Au
54
H
0.464
10637.203
vasp
0.000
Au
54
He
3.597
10640.197
vasp
0.000
Au
54
Li
1.620
10643.135
vasp
-0.000
Au
54
Be
0.461
10645.207
vasp
0.000
Au
54
B
0.094
10647.005
vasp
0.000
Au
54
C
0.055
10648.206
vasp
-0.000
Au
54
N
0.748
10650.202
vasp
-0.000
Au
54
O
0.843
10652.194
vasp
0.000
Au
54
F
1.259
10655.193
vasp
0.000
Au
54
Ne
3.424
10656.374
vasp
0.000
Au
54
Na
2.111
10659.184
vasp
-0.000
Au
54
Mg
1.410
10660.500
vasp
0.000
AlAu
54
0.934
10663.176
vasp
-0.000
Au
54
Si
0.866
10664.280
vasp
-0.000
Au
54
P
1.150
10667.168
vasp
0.000
Au
54
S
1.251
10668.255
vasp
0.000
Au
54
Cl
1.721
10671.645
vasp
0.000
Au
54
Ar
3.651
10676.143
vasp
-0.000
Au
54
H
0.885
10637.203
vasp
0.000
Au
54
He
3.568
10640.197
vasp
-0.000
Au
54
Li
1.954
10643.135
vasp
0.000
Au
54
Be
1.213
10645.207
vasp
-0.000
Au
54
B
0.861
10647.005
vasp
-0.000
Au
54
C
1.062
10648.206
vasp
0.000
Au
54
N
1.146
10650.202
vasp
0.000
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