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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
str_E
Username (user)
Rows: 25
10
25
50
100
200
Energy
✕
Maximum stress
✕
Age
✕
Volume
✕
plane_index
✕
ads_E
✕
Calculator
✕
distance
✕
slab_E
✕
Magnetic moment
✕
PBC
✕
-169.953
0.011
13M
2654.442
100
-3.356
vasp
1.207
-165.064
-0.000
TTT
-168.878
0.011
13M
2654.442
100
-3.390
vasp
1.450
-165.064
0.000
TTT
-165.084
0.011
13M
2654.442
100
-0.008
vasp
3.533
-165.064
0.000
TTT
-167.438
0.011
13M
2654.442
100
-2.150
vasp
2.311
-165.064
0.000
TTT
-166.817
0.012
13M
2654.442
100
-1.750
vasp
1.912
-165.064
0.000
TTT
-168.662
0.012
13M
2654.442
100
-3.303
vasp
1.789
-165.064
-0.000
TTT
-169.936
0.012
13M
2654.442
100
-4.042
vasp
1.628
-165.064
-0.000
TTT
-170.059
0.011
13M
2654.442
100
-3.107
vasp
1.558
-165.064
-0.000
TTT
-169.436
0.011
13M
2654.442
100
-3.427
vasp
1.610
-165.064
0.000
TTT
-168.055
0.011
13M
2654.442
100
-2.748
vasp
1.850
-165.064
0.000
TTT
-165.093
0.011
13M
2654.442
100
-0.004
vasp
3.651
-165.064
0.000
TTT
-168.134
0.011
13M
2654.442
100
-1.953
vasp
1.595
-165.064
-0.000
TTT
-165.067
0.011
13M
2654.442
100
-0.005
vasp
3.705
-165.064
0.000
TTT
-167.627
0.011
13M
2654.442
100
-2.265
vasp
2.190
-165.064
-0.000
TTT
-166.735
0.011
13M
2654.442
100
-1.631
vasp
2.075
-165.064
0.000
TTT
-168.412
0.011
13M
2654.442
100
-2.999
vasp
1.936
-165.064
0.000
TTT
-169.007
0.011
13M
2654.442
100
-2.695
vasp
1.843
-165.064
0.000
TTT
-168.955
0.011
13M
2654.442
100
-0.767
vasp
1.846
-165.064
0.000
TTT
-168.874
0.010
13M
2654.442
100
-2.278
vasp
1.899
-165.064
0.000
TTT
-168.510
0.010
13M
2654.442
100
-3.022
vasp
2.054
-165.064
-0.000
TTT
-165.081
0.011
13M
2654.442
100
-0.004
vasp
3.612
-165.064
0.000
TTT
-167.240
0.011
13M
2654.442
100
-1.952
vasp
2.484
-165.064
0.000
TTT
-166.341
0.011
13M
2654.442
100
-1.273
vasp
2.361
-165.064
-0.000
TTT
-168.104
0.011
13M
2654.442
100
-2.745
vasp
2.346
-165.064
0.000
TTT
-168.778
0.011
13M
2654.442
100
-2.884
vasp
2.049
-165.064
-0.000
TTT
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