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MATLAB-code
ASE database
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age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
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
smax
Maximum stress on unit cell
eV/Ang
3
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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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Maximum stress
✕
Volume
✕
1
0.001
1350.429
2
0.001
1610.767
3
0.002
1073.421
4
0.001
1848.329
5
0.001
2127.808
6
0.003
799.518
7
0.001
1455.555
8
0.001
1454.769
9
0.001
1865.752
10
0.001
2119.239
11
0.001
2392.389
12
0.002
1181.800
13
0.001
2379.258
14
0.001
2646.235
15
0.001
1562.841
16
0.001
1323.935
17
0.001
1585.469
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