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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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ads_E
ads_site
Time since creation (age)
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)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Dipole_val
✕
Volume
✕
plane_index
✕
1
Au
54
H
-1.117
-0.123
2654.442
100
2
Au
54
He
0.002
-0.011
2654.442
100
3
Au
54
Li
-0.299
-2.696
2654.442
100
4
Au
54
Be
-0.039
-0.238
2654.442
100
5
Au
54
B
-0.349
-0.022
2654.442
100
6
Au
54
C
-1.248
0.044
2654.442
100
7
Au
54
N
-3.124
0.360
2654.442
100
8
Au
54
O
-1.533
0.594
2654.442
100
9
Au
54
F
-0.424
1.029
2654.442
100
10
Au
54
Ne
-0.013
-0.012
2654.442
100
11
Au
54
Na
-0.225
-4.669
2654.442
100
12
Au
54
Mg
-0.004
-2.555
2654.442
100
13
AlAu
54
-0.295
-0.805
2654.442
100
14
Au
54
Si
-0.830
-0.276
2654.442
100
15
Au
54
P
-1.888
0.008
2654.442
100
16
Au
54
S
-0.945
0.191
2654.442
100
17
Au
54
Cl
-0.243
0.752
2654.442
100
18
Au
54
Ar
-0.025
-0.077
2654.442
100
19
Au
54
H
-1.117
-0.004
2654.442
100
20
Au
54
He
0.002
-0.017
2654.442
100
21
Au
54
Li
-0.299
-3.955
2654.442
100
22
Au
54
Be
-0.039
-1.093
2654.442
100
23
Au
54
B
-0.349
-0.008
2654.442
100
24
Au
54
C
-1.248
0.475
2654.442
100
25
Au
54
N
-3.124
0.930
2654.442
100
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