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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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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
Dipole_val
✕
1
Au
54
H
0.008
2654.442
-0.123
2
Au
54
He
0.006
2654.442
-0.011
3
Au
54
Li
0.008
2654.442
-2.696
4
Au
54
Be
0.008
2654.442
-0.238
5
Au
54
B
0.008
2654.442
-0.022
6
Au
54
C
0.009
2654.442
0.044
7
Au
54
N
0.008
2654.442
0.360
8
Au
54
O
0.009
2654.442
0.594
9
Au
54
F
0.005
2654.442
1.029
10
Au
54
Ne
0.010
2654.442
-0.012
11
Au
54
Na
0.005
2654.442
-4.669
12
Au
54
Mg
0.010
2654.442
-2.555
13
AlAu
54
0.010
2654.442
-0.805
14
Au
54
Si
0.006
2654.442
-0.276
15
Au
54
P
0.006
2654.442
0.008
16
Au
54
S
0.007
2654.442
0.191
17
Au
54
Cl
0.010
2654.442
0.752
18
Au
54
Ar
0.006
2654.442
-0.077
19
Au
54
H
0.010
2654.442
-0.004
20
Au
54
He
0.009
2654.442
-0.017
21
Au
54
Li
0.009
2654.442
-3.955
22
Au
54
Be
0.009
2654.442
-1.093
23
Au
54
B
0.009
2654.442
-0.008
24
Au
54
C
0.006
2654.442
0.475
25
Au
54
N
0.010
2654.442
0.930
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