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MATLAB-code
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_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
slab_E
✕
Mass
✕
str_E
✕
distance
✕
Au
54
H
-165.064
10637.203
-168.070
0.464
Au
54
He
-165.064
10640.197
-165.069
3.597
Au
54
Li
-165.064
10643.135
-168.230
1.620
Au
54
Be
-165.064
10645.207
-169.147
0.461
Au
54
B
-165.064
10647.005
-171.055
0.094
Au
54
C
-165.064
10648.206
-171.207
0.055
Au
54
N
-165.064
10650.202
-170.577
0.748
Au
54
O
-165.064
10652.194
-169.926
0.843
Au
54
F
-165.064
10655.193
-168.695
1.259
Au
54
Ne
-165.064
10656.374
-165.085
3.424
Au
54
Na
-165.064
10659.184
-167.652
2.111
Au
54
Mg
-165.064
10660.500
-167.509
1.410
AlAu
54
-165.064
10663.176
-169.611
0.934
Au
54
Si
-165.064
10664.280
-170.944
0.866
Au
54
P
-165.064
10667.168
-171.031
1.150
Au
54
S
-165.064
10668.255
-169.906
1.251
Au
54
Cl
-165.064
10671.645
-167.868
1.721
Au
54
Ar
-165.064
10676.143
-165.095
3.651
Au
54
H
-165.064
10637.203
-168.428
0.885
Au
54
He
-165.064
10640.197
-165.069
3.568
Au
54
Li
-165.064
10643.135
-167.904
1.954
Au
54
Be
-165.064
10645.207
-167.816
1.213
Au
54
B
-165.064
10647.005
-169.754
0.861
Au
54
C
-165.064
10648.206
-170.497
1.062
Au
54
N
-165.064
10650.202
-170.360
1.146
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