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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 551-8 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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum stress
✕
ads_E
✕
Cu
54
Na
0.008
-1.954
Cu
54
Mg
0.007
-1.707
AlCu
54
0.007
-3.184
Cu
54
Si
0.006
-4.102
Cu
54
P
0.006
-3.815
Cu
54
S
0.006
-4.518
Cu
54
Cl
0.006
-3.393
Cu
54
Ar
0.007
-0.008
Cu
54
H
0.007
-2.559
Cu
54
He
0.007
-0.003
Cu
54
Li
0.008
-2.322
BeCu
54
0.008
-2.589
Cu
54
B
0.008
-4.498
Cu
54
C
0.008
-5.161
Cu
54
N
0.005
-3.931
Cu
54
O
0.005
-5.094
Cu
54
F
0.006
-4.236
Cu
54
Ne
0.007
-0.008
Cu
54
Na
0.008
-1.948
Cu
54
Mg
0.008
-1.691
AlCu
54
0.007
-3.201
Cu
54
Si
0.006
-4.137
Cu
54
P
0.006
-3.853
Cu
54
S
0.005
-4.557
Cu
54
Cl
0.006
-3.318
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