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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 501-525 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Rows: 25
10
25
50
100
200
Formula
✕
ads_E
✕
Maximum force
✕
Volume
✕
Cu
72
P
-4.158
0.007
2163.104
Cu
72
S
-4.563
0.005
2163.104
Cu
72
Cl
-3.480
0.009
2163.104
Cu
72
Ar
-0.043
0.011
2163.104
Cu
72
H
-1.905
0.006
2163.104
Cu
72
He
-0.029
0.009
2163.104
Cu
72
Li
-1.785
0.004
2163.104
BeCu
72
-1.340
0.013
2163.104
Cu
72
B
-2.695
0.008
2163.104
Cu
72
C
-2.924
0.010
2163.104
Cu
72
N
-1.624
0.009
2163.104
Cu
72
O
-3.458
0.007
2163.104
Cu
72
F
-4.073
0.010
2163.104
Cu
72
Ne
-0.032
0.007
2163.104
Cu
72
Na
-1.541
0.009
2163.104
Cu
72
Mg
-0.965
0.006
2163.104
AlCu
72
-2.343
0.010
2163.104
Cu
72
Si
-2.880
0.013
2163.104
Cu
72
P
-2.325
0.008
2163.104
Cu
72
S
-3.255
0.009
2163.104
Cu
72
Cl
-3.237
0.006
2163.104
Cu
72
Ar
-0.028
0.008
2163.104
Cu
54
H
-2.559
0.005
1730.483
Cu
54
He
-0.002
0.010
1730.483
Cu
54
Li
-2.334
0.006
1730.483
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