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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_site
atom_E
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
str_E
Username (user)
Rows: 25
10
25
50
100
200
Energy
✕
Maximum stress
✕
Age
✕
Volume
✕
plane_index
✕
ads_E
✕
Calculator
✕
distance
✕
slab_E
✕
-169.953
0.011
13M
2654.442
100
-3.356
vasp
1.207
-165.064
-168.878
0.011
13M
2654.442
100
-3.390
vasp
1.450
-165.064
-165.084
0.011
13M
2654.442
100
-0.008
vasp
3.533
-165.064
-167.438
0.011
13M
2654.442
100
-2.150
vasp
2.311
-165.064
-166.817
0.012
13M
2654.442
100
-1.750
vasp
1.912
-165.064
-168.662
0.012
13M
2654.442
100
-3.303
vasp
1.789
-165.064
-169.936
0.012
13M
2654.442
100
-4.042
vasp
1.628
-165.064
-170.059
0.011
13M
2654.442
100
-3.107
vasp
1.558
-165.064
-169.436
0.011
13M
2654.442
100
-3.427
vasp
1.610
-165.064
-168.055
0.011
13M
2654.442
100
-2.748
vasp
1.850
-165.064
-165.093
0.011
13M
2654.442
100
-0.004
vasp
3.651
-165.064
-168.134
0.011
13M
2654.442
100
-1.953
vasp
1.595
-165.064
-165.067
0.011
13M
2654.442
100
-0.005
vasp
3.705
-165.064
-167.627
0.011
13M
2654.442
100
-2.265
vasp
2.190
-165.064
-166.735
0.011
13M
2654.442
100
-1.631
vasp
2.075
-165.064
-168.412
0.011
13M
2654.442
100
-2.999
vasp
1.936
-165.064
-169.007
0.011
13M
2654.442
100
-2.695
vasp
1.843
-165.064
-168.955
0.011
13M
2654.442
100
-0.767
vasp
1.846
-165.064
-168.874
0.010
13M
2654.442
100
-2.278
vasp
1.899
-165.064
-168.510
0.010
13M
2654.442
100
-3.022
vasp
2.054
-165.064
-165.081
0.011
13M
2654.442
100
-0.004
vasp
3.612
-165.064
-167.240
0.011
13M
2654.442
100
-1.952
vasp
2.484
-165.064
-166.341
0.011
13M
2654.442
100
-1.273
vasp
2.361
-165.064
-168.104
0.011
13M
2654.442
100
-2.745
vasp
2.346
-165.064
-168.778
0.011
13M
2654.442
100
-2.884
vasp
2.049
-165.064
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