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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 401-414 out of 414
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Username
✕
Calculator
✕
401
C
60
H
18
mse-gucc
vasp
402
C
60
H
18
mse-gucc
vasp
403
C
60
H
18
mse-gucc
vasp
404
C
60
H
18
mse-gucc
vasp
405
C
60
H
18
mse-gucc
vasp
406
C
60
H
18
mse-gucc
vasp
407
C
60
H
18
mse-gucc
vasp
408
C
60
H
18
mse-gucc
vasp
409
C
60
H
18
mse-gucc
vasp
410
C
60
H
18
mse-gucc
vasp
411
C
60
H
18
mse-gucc
vasp
412
C
60
H
18
mse-gucc
vasp
413
C
60
H
18
mse-gucc
vasp
414
C
60
H
18
mse-gucc
vasp
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