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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 501-8 out of 8
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VASP file
last_column file
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ads_E
ads_site
atom_E
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
str_E
✕
Dipole_val
✕
PBC
✕
Magnetic moment
✕
Energy
✕
Age
✕
Calculator
✕
Mass
✕
distance
✕
-258.140
0.631
TTT
0.000
-258.140
13M
vasp
17285.869
0.877
-257.602
0.628
TTT
0.000
-257.602
13M
vasp
17285.869
0.983
-255.817
1.060
TTT
0.000
-255.817
13M
vasp
17285.869
1.583
-252.163
-0.061
TTT
0.000
-252.163
13M
vasp
17285.869
3.561
-255.116
0.728
TTT
-0.000
-255.116
13M
vasp
17285.869
1.515
-252.122
-0.030
TTT
0.000
-252.122
13M
vasp
17285.869
3.582
-254.178
-4.654
TTT
-0.000
-254.178
13M
vasp
17285.869
2.095
-253.474
-0.984
TTT
-0.000
-253.474
13M
vasp
17285.869
1.719
-255.137
0.649
TTT
-0.000
-255.137
13M
vasp
17285.869
1.699
-256.266
1.506
TTT
-0.000
-256.266
13M
vasp
17285.869
1.526
-256.842
2.125
TTT
-0.006
-256.842
13M
vasp
17285.869
1.504
-257.085
2.704
TTT
0.000
-257.085
13M
vasp
17285.869
1.636
-256.591
2.758
TTT
0.000
-256.591
13M
vasp
17285.869
1.828
-252.138
-0.029
TTT
-0.000
-252.138
13M
vasp
17285.869
3.441
-253.859
-5.698
TTT
-0.000
-253.859
13M
vasp
17285.869
2.422
-253.063
-2.721
TTT
-0.000
-253.063
13M
vasp
17285.869
2.196
-254.732
-1.130
TTT
-0.000
-254.732
13M
vasp
17285.869
2.110
-255.804
0.302
TTT
-0.000
-255.804
13M
vasp
17285.869
1.718
-256.307
1.317
TTT
-0.000
-256.307
13M
vasp
17285.869
1.495
-256.293
2.164
TTT
-0.000
-256.293
13M
vasp
17285.869
1.748
-255.574
2.539
TTT
-0.000
-255.574
13M
vasp
17285.869
2.147
-252.148
-0.149
TTT
0.000
-252.148
13M
vasp
17285.869
3.547
-196.524
0.013
TTT
-0.000
-196.524
13M
vasp
17285.869
0.915
-192.846
-0.021
TTT
-0.000
-192.846
13M
vasp
17285.869
3.701
-195.478
-3.352
TTT
0.000
-195.478
13M
vasp
17285.869
2.029
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