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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 26-8 out of 8
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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
✕
str_E
✕
Calculator
✕
Mass
✕
slab_E
✕
distance
✕
Magnetic moment
✕
Au
54
O
-169.953
vasp
10652.194
-165.064
1.207
-0.000
Au
54
F
-168.878
vasp
10655.193
-165.064
1.450
0.000
Au
54
Ne
-165.084
vasp
10656.374
-165.064
3.533
0.000
Au
54
Na
-167.438
vasp
10659.184
-165.064
2.311
0.000
Au
54
Mg
-166.817
vasp
10660.500
-165.064
1.912
0.000
AlAu
54
-168.662
vasp
10663.176
-165.064
1.789
-0.000
Au
54
Si
-169.936
vasp
10664.280
-165.064
1.628
-0.000
Au
54
P
-170.059
vasp
10667.168
-165.064
1.558
-0.000
Au
54
S
-169.436
vasp
10668.255
-165.064
1.610
0.000
Au
54
Cl
-168.055
vasp
10671.645
-165.064
1.850
0.000
Au
54
Ar
-165.093
vasp
10676.143
-165.064
3.651
0.000
Au
54
H
-168.134
vasp
10637.203
-165.064
1.595
-0.000
Au
54
He
-165.067
vasp
10640.197
-165.064
3.705
0.000
Au
54
Li
-167.627
vasp
10643.135
-165.064
2.190
-0.000
Au
54
Be
-166.735
vasp
10645.207
-165.064
2.075
0.000
Au
54
B
-168.412
vasp
10647.005
-165.064
1.936
0.000
Au
54
C
-169.007
vasp
10648.206
-165.064
1.843
0.000
Au
54
N
-168.955
vasp
10650.202
-165.064
1.846
0.000
Au
54
O
-168.874
vasp
10652.194
-165.064
1.899
0.000
Au
54
F
-168.510
vasp
10655.193
-165.064
2.054
-0.000
Au
54
Ne
-165.081
vasp
10656.374
-165.064
3.612
0.000
Au
54
Na
-167.240
vasp
10659.184
-165.064
2.484
0.000
Au
54
Mg
-166.341
vasp
10660.500
-165.064
2.361
-0.000
AlAu
54
-168.104
vasp
10663.176
-165.064
2.346
0.000
Au
54
Si
-168.778
vasp
10664.280
-165.064
2.049
-0.000
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