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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 51-8 out of 8
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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)
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
✕
ads_E
✕
Dipole_val
✕
51
Au
54
P
-1.663
0.133
52
Au
54
S
-2.279
1.591
53
Au
54
Cl
-2.402
2.287
54
Au
54
Ar
-0.003
-0.102
55
Au
72
H
-1.683
-0.181
56
Au
72
He
-0.005
-0.016
57
Au
72
Li
-2.954
-1.996
58
Au
72
Be
-3.785
-0.158
59
Au
72
B
-5.089
0.170
60
Au
72
C
-4.383
0.284
61
Au
72
N
-2.009
0.438
62
Au
72
O
-2.954
0.578
63
Au
72
F
-3.008
1.101
64
Au
72
Ne
-0.008
-0.007
65
Au
72
Na
-2.503
-3.683
66
Au
72
Mg
-2.706
-1.984
67
AlAu
72
-4.343
-0.572
68
Au
72
Si
-4.977
-0.022
69
Au
72
P
-3.831
0.189
70
Au
72
S
-3.509
0.303
71
Au
72
Cl
-2.405
1.191
72
Au
72
Ar
-0.002
-0.072
73
Au
72
H
-1.957
-0.028
74
Au
72
He
-0.005
-0.021
75
Au
72
Li
-2.846
-2.222
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