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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 1-8 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)
distance
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
✕
-168.070
-0.123
TTT
0.000
-168.070
13M
vasp
17285.869
-165.069
-0.011
TTT
0.000
-165.069
13M
vasp
17285.869
-168.230
-2.696
TTT
-0.000
-168.230
13M
vasp
17285.869
-169.147
-0.238
TTT
0.000
-169.147
13M
vasp
17285.869
-171.055
-0.022
TTT
0.000
-171.055
13M
vasp
17285.869
-171.207
0.044
TTT
-0.000
-171.207
13M
vasp
17285.869
-170.577
0.360
TTT
-0.000
-170.577
13M
vasp
17285.869
-169.926
0.594
TTT
0.000
-169.926
13M
vasp
17285.869
-168.695
1.029
TTT
0.000
-168.695
13M
vasp
17285.869
-165.085
-0.012
TTT
0.000
-165.085
13M
vasp
17285.869
-167.652
-4.669
TTT
-0.000
-167.652
13M
vasp
17285.869
-167.509
-2.555
TTT
0.000
-167.509
13M
vasp
17285.869
-169.611
-0.805
TTT
-0.000
-169.611
13M
vasp
17285.869
-170.944
-0.276
TTT
-0.000
-170.944
13M
vasp
17285.869
-171.031
0.008
TTT
0.000
-171.031
13M
vasp
17285.869
-169.906
0.191
TTT
0.000
-169.906
13M
vasp
17285.869
-167.868
0.752
TTT
0.000
-167.868
13M
vasp
17285.869
-165.095
-0.077
TTT
-0.000
-165.095
13M
vasp
17285.869
-168.428
-0.004
TTT
0.000
-168.428
13M
vasp
17285.869
-165.069
-0.017
TTT
-0.000
-165.069
13M
vasp
17285.869
-167.904
-3.955
TTT
0.000
-167.904
13M
vasp
17285.869
-167.816
-1.093
TTT
-0.000
-167.816
13M
vasp
17285.869
-169.754
-0.008
TTT
-0.000
-169.754
13M
vasp
17285.869
-170.497
0.475
TTT
0.000
-170.497
13M
vasp
17285.869
-170.360
0.930
TTT
0.000
-170.360
13M
vasp
17285.869
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