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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 26-31 out of 31
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Dipole_val
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
distance
✕
ads_site
✕
Maximum stress
✕
ads_E
✕
str_E
✕
26
Au
54
O
0.000
1.207
1b
0.011
-3.356
-169.953
27
Au
54
F
0.000
1.450
1b
0.011
-3.390
-168.878
28
Au
54
Ne
0.000
3.533
1b
0.011
-0.008
-165.084
29
Au
54
Na
0.000
2.311
1b
0.011
-2.150
-167.438
30
Au
54
Mg
0.000
1.912
1b
0.012
-1.750
-166.817
31
AlAu
54
0.000
1.789
1b
0.012
-3.303
-168.662
32
Au
54
Si
0.000
1.628
1b
0.012
-4.042
-169.936
33
Au
54
P
0.000
1.558
1b
0.011
-3.107
-170.059
34
Au
54
S
0.000
1.610
1b
0.011
-3.427
-169.436
35
Au
54
Cl
0.000
1.850
1b
0.011
-2.748
-168.055
36
Au
54
Ar
0.000
3.651
1b
0.011
-0.004
-165.093
37
Au
54
H
0.000
1.595
0t
0.011
-1.953
-168.134
38
Au
54
He
0.000
3.705
0t
0.011
-0.005
-165.067
39
Au
54
Li
0.000
2.190
0t
0.011
-2.265
-167.627
40
Au
54
Be
0.000
2.075
0t
0.011
-1.631
-166.735
41
Au
54
B
0.000
1.936
0t
0.011
-2.999
-168.412
42
Au
54
C
0.000
1.843
0t
0.011
-2.695
-169.007
43
Au
54
N
0.000
1.846
0t
0.011
-0.767
-168.955
44
Au
54
O
0.000
1.899
0t
0.010
-2.278
-168.874
45
Au
54
F
0.000
2.054
0t
0.010
-3.022
-168.510
46
Au
54
Ne
0.000
3.612
0t
0.011
-0.004
-165.081
47
Au
54
Na
0.000
2.484
0t
0.011
-1.952
-167.240
48
Au
54
Mg
0.000
2.361
0t
0.011
-1.273
-166.341
49
AlAu
54
0.000
2.346
0t
0.011
-2.745
-168.104
50
Au
54
Si
0.000
2.049
0t
0.011
-2.884
-168.778
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