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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 1-25 out of 594
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Calculator
✕
Age
✕
Username
✕
Maximum force
✕
Mass
✕
str_E
✕
PBC
✕
Magnetic moment
✕
plane_index
✕
slab_E
✕
vasp
15M
hecc
0.008
17285.869
-168.070
TTT
0.000
100
-165.064
vasp
15M
hecc
0.006
17285.869
-165.069
TTT
0.000
100
-165.064
vasp
15M
hecc
0.008
17285.869
-168.230
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.008
17285.869
-169.147
TTT
0.000
100
-165.064
vasp
15M
hecc
0.008
17285.869
-171.055
TTT
0.000
100
-165.064
vasp
15M
hecc
0.009
17285.869
-171.207
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.008
17285.869
-170.577
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.009
17285.869
-169.926
TTT
0.000
100
-165.064
vasp
15M
hecc
0.005
17285.869
-168.695
TTT
0.000
100
-165.064
vasp
15M
hecc
0.010
17285.869
-165.085
TTT
0.000
100
-165.064
vasp
15M
hecc
0.005
17285.869
-167.652
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.010
17285.869
-167.509
TTT
0.000
100
-165.064
vasp
15M
hecc
0.010
17285.869
-169.611
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.006
17285.869
-170.944
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.006
17285.869
-171.031
TTT
0.000
100
-165.064
vasp
15M
hecc
0.007
17285.869
-169.906
TTT
0.000
100
-165.064
vasp
15M
hecc
0.010
17285.869
-167.868
TTT
0.000
100
-165.064
vasp
15M
hecc
0.006
17285.869
-165.095
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.010
17285.869
-168.428
TTT
0.000
100
-165.064
vasp
15M
hecc
0.009
17285.869
-165.069
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.009
17285.869
-167.904
TTT
0.000
100
-165.064
vasp
15M
hecc
0.009
17285.869
-167.816
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.009
17285.869
-169.754
TTT
-0.000
100
-165.064
vasp
15M
hecc
0.006
17285.869
-170.497
TTT
0.000
100
-165.064
vasp
15M
hecc
0.010
17285.869
-170.360
TTT
0.000
100
-165.064
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