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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 594
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Volume
✕
ads_site
✕
str_E
✕
Magnetic moment
✕
Maximum stress
✕
26
Au
54
O
0.000
2654.442
1b
-169.953
-0.000
0.011
27
Au
54
F
0.000
2654.442
1b
-168.878
0.000
0.011
28
Au
54
Ne
0.000
2654.442
1b
-165.084
0.000
0.011
29
Au
54
Na
0.000
2654.442
1b
-167.438
0.000
0.011
30
Au
54
Mg
0.000
2654.442
1b
-166.817
0.000
0.012
31
AlAu
54
0.000
2654.442
1b
-168.662
-0.000
0.012
32
Au
54
Si
0.000
2654.442
1b
-169.936
-0.000
0.012
33
Au
54
P
0.000
2654.442
1b
-170.059
-0.000
0.011
34
Au
54
S
0.000
2654.442
1b
-169.436
0.000
0.011
35
Au
54
Cl
0.000
2654.442
1b
-168.055
0.000
0.011
36
Au
54
Ar
0.000
2654.442
1b
-165.093
0.000
0.011
37
Au
54
H
0.000
2654.442
0t
-168.134
-0.000
0.011
38
Au
54
He
0.000
2654.442
0t
-165.067
0.000
0.011
39
Au
54
Li
0.000
2654.442
0t
-167.627
-0.000
0.011
40
Au
54
Be
0.000
2654.442
0t
-166.735
0.000
0.011
41
Au
54
B
0.000
2654.442
0t
-168.412
0.000
0.011
42
Au
54
C
0.000
2654.442
0t
-169.007
0.000
0.011
43
Au
54
N
0.000
2654.442
0t
-168.955
0.000
0.011
44
Au
54
O
0.000
2654.442
0t
-168.874
0.000
0.010
45
Au
54
F
0.000
2654.442
0t
-168.510
-0.000
0.010
46
Au
54
Ne
0.000
2654.442
0t
-165.081
0.000
0.011
47
Au
54
Na
0.000
2654.442
0t
-167.240
0.000
0.011
48
Au
54
Mg
0.000
2654.442
0t
-166.341
-0.000
0.011
49
AlAu
54
0.000
2654.442
0t
-168.104
0.000
0.011
50
Au
54
Si
0.000
2654.442
0t
-168.778
-0.000
0.011
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