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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 1-25 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
distance
✕
Energy
✕
ads_E
✕
Au
54
H
0.000
0.464
-168.070
-1.889
Au
54
He
0.000
3.597
-165.069
-0.007
Au
54
Li
0.000
1.620
-168.230
-2.868
Au
54
Be
0.000
0.461
-169.147
-4.044
Au
54
B
0.000
0.094
-171.055
-5.643
Au
54
C
0.000
0.055
-171.207
-4.895
Au
54
N
0.000
0.748
-170.577
-2.390
Au
54
O
0.000
0.843
-169.926
-3.329
Au
54
F
0.000
1.259
-168.695
-3.208
Au
54
Ne
0.000
3.424
-165.085
-0.009
Au
54
Na
0.000
2.111
-167.652
-2.363
Au
54
Mg
0.000
1.410
-167.509
-2.441
AlAu
54
0.000
0.934
-169.611
-4.253
Au
54
Si
0.000
0.866
-170.944
-5.051
Au
54
P
0.000
1.150
-171.031
-4.079
Au
54
S
0.000
1.251
-169.906
-3.898
Au
54
Cl
0.000
1.721
-167.868
-2.562
Au
54
Ar
0.000
3.651
-165.095
-0.005
Au
54
H
0.000
0.885
-168.428
-2.247
Au
54
He
0.000
3.568
-165.069
-0.007
Au
54
Li
0.000
1.954
-167.904
-2.541
Au
54
Be
0.000
1.213
-167.816
-2.713
Au
54
B
0.000
0.861
-169.754
-4.341
Au
54
C
0.000
1.062
-170.497
-4.185
Au
54
N
0.000
1.146
-170.360
-2.172
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