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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 76-8 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
✕
-222.247
-0.299
TTT
0.000
-222.247
13M
vasp
17285.869
-224.037
0.021
TTT
0.000
-224.037
13M
vasp
17285.869
-224.356
0.079
TTT
0.000
-224.356
13M
vasp
17285.869
-223.581
0.957
TTT
0.000
-223.581
13M
vasp
17285.869
-223.229
1.357
TTT
-0.000
-223.229
13M
vasp
17285.869
-222.245
1.379
TTT
0.000
-222.245
13M
vasp
17285.869
-218.548
-0.009
TTT
0.000
-218.548
13M
vasp
17285.869
-221.145
-3.991
TTT
-0.000
-221.145
13M
vasp
17285.869
-220.986
-2.085
TTT
-0.000
-220.986
13M
vasp
17285.869
-222.861
-0.667
TTT
0.000
-222.861
13M
vasp
17285.869
-223.955
-0.217
TTT
-0.000
-223.955
13M
vasp
17285.869
-223.843
-0.015
TTT
-0.000
-223.843
13M
vasp
17285.869
-222.907
0.997
TTT
-0.000
-222.907
13M
vasp
17285.869
-221.497
1.110
TTT
-0.000
-221.497
13M
vasp
17285.869
-218.552
-0.110
TTT
-0.000
-218.552
13M
vasp
17285.869
-221.957
0.080
TTT
0.000
-221.957
13M
vasp
17285.869
-218.530
-0.023
TTT
0.000
-218.530
13M
vasp
17285.869
-221.258
-4.421
TTT
-0.000
-221.258
13M
vasp
17285.869
-221.998
-1.284
TTT
-0.000
-221.998
13M
vasp
17285.869
-224.163
-0.273
TTT
-0.000
-224.163
13M
vasp
17285.869
-224.114
0.571
TTT
-0.000
-224.114
13M
vasp
17285.869
-223.914
1.173
TTT
0.000
-223.914
13M
vasp
17285.869
-223.523
1.637
TTT
-0.000
-223.523
13M
vasp
17285.869
-222.402
1.741
TTT
-0.000
-222.402
13M
vasp
17285.869
-218.547
-0.015
TTT
-0.000
-218.547
13M
vasp
17285.869
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