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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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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
✕
-169.953
1.316
TTT
-0.000
-169.953
13M
vasp
17285.869
-168.878
1.353
TTT
0.000
-168.878
13M
vasp
17285.869
-165.084
-0.015
TTT
0.000
-165.084
13M
vasp
17285.869
-167.438
-5.551
TTT
0.000
-167.438
13M
vasp
17285.869
-166.817
-3.232
TTT
0.000
-166.817
13M
vasp
17285.869
-168.662
-1.327
TTT
-0.000
-168.662
13M
vasp
17285.869
-169.936
-0.547
TTT
-0.000
-169.936
13M
vasp
17285.869
-170.059
0.123
TTT
-0.000
-170.059
13M
vasp
17285.869
-169.436
0.877
TTT
0.000
-169.436
13M
vasp
17285.869
-168.055
0.954
TTT
0.000
-168.055
13M
vasp
17285.869
-165.093
-0.099
TTT
0.000
-165.093
13M
vasp
17285.869
-168.134
0.155
TTT
-0.000
-168.134
13M
vasp
17285.869
-165.067
-0.015
TTT
0.000
-165.067
13M
vasp
17285.869
-167.627
-5.047
TTT
-0.000
-167.627
13M
vasp
17285.869
-166.735
-1.560
TTT
0.000
-166.735
13M
vasp
17285.869
-168.412
0.021
TTT
0.000
-168.412
13M
vasp
17285.869
-169.007
0.691
TTT
0.000
-169.007
13M
vasp
17285.869
-168.955
1.558
TTT
0.000
-168.955
13M
vasp
17285.869
-168.874
2.393
TTT
0.000
-168.874
13M
vasp
17285.869
-168.510
2.726
TTT
-0.000
-168.510
13M
vasp
17285.869
-165.081
-0.019
TTT
0.000
-165.081
13M
vasp
17285.869
-167.240
-6.299
TTT
0.000
-167.240
13M
vasp
17285.869
-166.341
-3.297
TTT
-0.000
-166.341
13M
vasp
17285.869
-168.104
-2.036
TTT
0.000
-168.104
13M
vasp
17285.869
-168.778
-1.163
TTT
-0.000
-168.778
13M
vasp
17285.869
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