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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
perms_num
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 414
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
Calculator
✕
Maximum force
✕
vasp
0.010
vasp
0.103
vasp
0.514
vasp
0.010
vasp
0.777
vasp
0.842
vasp
0.043
vasp
0.877
vasp
0.009
vasp
0.692
vasp
0.295
vasp
2.070
vasp
0.668
vasp
1.121
vasp
0.866
vasp
0.389
vasp
0.062
vasp
0.009
vasp
0.008
vasp
0.010
vasp
1.042
vasp
0.009
vasp
0.008
vasp
0.579
vasp
0.010
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