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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 26-50 out of 127
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Dipole_val
ads_E
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Energy
✕
ads_site
✕
26
Au
54
O
2654.442
-169.953
1b
27
Au
54
F
2654.442
-168.878
1b
28
Au
54
Ne
2654.442
-165.084
1b
29
Au
54
Na
2654.442
-167.438
1b
30
Au
54
Mg
2654.442
-166.817
1b
31
AlAu
54
2654.442
-168.662
1b
32
Au
54
Si
2654.442
-169.936
1b
33
Au
54
P
2654.442
-170.059
1b
34
Au
54
S
2654.442
-169.436
1b
35
Au
54
Cl
2654.442
-168.055
1b
36
Au
54
Ar
2654.442
-165.093
1b
37
Au
54
H
2654.442
-168.134
0t
38
Au
54
He
2654.442
-165.067
0t
39
Au
54
Li
2654.442
-167.627
0t
40
Au
54
Be
2654.442
-166.735
0t
41
Au
54
B
2654.442
-168.412
0t
42
Au
54
C
2654.442
-169.007
0t
43
Au
54
N
2654.442
-168.955
0t
44
Au
54
O
2654.442
-168.874
0t
45
Au
54
F
2654.442
-168.510
0t
46
Au
54
Ne
2654.442
-165.081
0t
47
Au
54
Na
2654.442
-167.240
0t
48
Au
54
Mg
2654.442
-166.341
0t
49
AlAu
54
2654.442
-168.104
0t
50
Au
54
Si
2654.442
-168.778
0t
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