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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 1-18 out of 18
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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)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
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200
Mass
✕
Volume
✕
17285.869
1093.981
17285.869
1094.439
17285.869
1093.377
17285.869
1095.676
17285.869
1094.175
17285.869
1094.384
17285.869
1093.778
17285.869
1094.332
17285.869
1094.034
17285.869
1094.303
17285.869
1095.212
17285.869
1093.835
17285.869
1095.642
17285.869
1095.350
17285.869
1093.720
17285.869
1095.386
17285.869
1093.543
17285.869
1094.507
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