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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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Dipole_val
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
distance
✕
ads_E
✕
Energy
✕
atom_E
✕
ads_site
✕
Au
54
H
-168.070
0.464
-1.889
-168.070
-1.117
2f
Au
54
He
-165.069
3.597
-0.007
-165.069
0.002
2f
Au
54
Li
-168.230
1.620
-2.868
-168.230
-0.299
2f
Au
54
Be
-169.147
0.461
-4.044
-169.147
-0.039
2f
Au
54
B
-171.055
0.094
-5.643
-171.055
-0.349
2f
Au
54
C
-171.207
0.055
-4.895
-171.207
-1.248
2f
Au
54
N
-170.577
0.748
-2.390
-170.577
-3.124
2f
Au
54
O
-169.926
0.843
-3.329
-169.926
-1.533
2f
Au
54
F
-168.695
1.259
-3.208
-168.695
-0.424
2f
Au
54
Ne
-165.085
3.424
-0.009
-165.085
-0.013
2f
Au
54
Na
-167.652
2.111
-2.363
-167.652
-0.225
2f
Au
54
Mg
-167.509
1.410
-2.441
-167.509
-0.004
2f
AlAu
54
-169.611
0.934
-4.253
-169.611
-0.295
2f
Au
54
Si
-170.944
0.866
-5.051
-170.944
-0.830
2f
Au
54
P
-171.031
1.150
-4.079
-171.031
-1.888
2f
Au
54
S
-169.906
1.251
-3.898
-169.906
-0.945
2f
Au
54
Cl
-167.868
1.721
-2.562
-167.868
-0.243
2f
Au
54
Ar
-165.095
3.651
-0.005
-165.095
-0.025
2f
Au
54
H
-168.428
0.885
-2.247
-168.428
-1.117
1b
Au
54
He
-165.069
3.568
-0.007
-165.069
0.002
1b
Au
54
Li
-167.904
1.954
-2.541
-167.904
-0.299
1b
Au
54
Be
-167.816
1.213
-2.713
-167.816
-0.039
1b
Au
54
B
-169.754
0.861
-4.341
-169.754
-0.349
1b
Au
54
C
-170.497
1.062
-4.185
-170.497
-1.248
1b
Au
54
N
-170.360
1.146
-2.172
-170.360
-3.124
1b
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