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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 501-8 out of 8
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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)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
ads_E
✕
Maximum stress
✕
Number of atoms
✕
str_E
✕
Cu
72
P
-4.158
0.009
73
-258.140
Cu
72
S
-4.563
0.008
73
-257.602
Cu
72
Cl
-3.480
0.009
73
-255.817
Cu
72
Ar
-0.043
0.009
73
-252.163
Cu
72
H
-1.905
0.009
73
-255.116
Cu
72
He
-0.029
0.010
73
-252.122
Cu
72
Li
-1.785
0.010
73
-254.178
BeCu
72
-1.340
0.009
73
-253.474
Cu
72
B
-2.695
0.010
73
-255.137
Cu
72
C
-2.924
0.010
73
-256.266
Cu
72
N
-1.624
0.010
73
-256.842
Cu
72
O
-3.458
0.009
73
-257.085
Cu
72
F
-4.073
0.009
73
-256.591
Cu
72
Ne
-0.032
0.010
73
-252.138
Cu
72
Na
-1.541
0.010
73
-253.859
Cu
72
Mg
-0.965
0.009
73
-253.063
AlCu
72
-2.343
0.010
73
-254.732
Cu
72
Si
-2.880
0.010
73
-255.804
Cu
72
P
-2.325
0.010
73
-256.307
Cu
72
S
-3.255
0.009
73
-256.293
Cu
72
Cl
-3.237
0.009
73
-255.574
Cu
72
Ar
-0.028
0.010
73
-252.148
Cu
54
H
-2.559
0.007
55
-196.524
Cu
54
He
-0.002
0.007
55
-192.846
Cu
54
Li
-2.334
0.008
55
-195.478
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