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