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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 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
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ID
✕
Maximum stress
✕
Maximum force
✕
Mass
✕
Charge
✕
1
0.001
0.340
17285.869
0.000
2
0.001
0.343
17285.869
0.000
3
0.002
0.278
17285.869
0.000
4
0.001
0.333
17285.869
0.000
5
0.001
0.322
17285.869
0.000
6
0.003
0.808
17285.869
0.000
7
0.001
0.323
17285.869
0.000
8
0.001
0.543
17285.869
0.000
9
0.001
0.270
17285.869
0.000
10
0.001
0.231
17285.869
0.000
11
0.001
0.258
17285.869
0.000
12
0.002
0.292
17285.869
0.000
13
0.001
0.277
17285.869
0.000
14
0.001
0.286
17285.869
0.000
15
0.001
0.244
17285.869
0.000
16
0.001
0.279
17285.869
0.000
17
0.001
0.252
17285.869
0.000
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