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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)
Magnetic moment (magmom)
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
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ID
✕
Formula
✕
Mass
✕
Maximum force
✕
Calculator
✕
401
C
60
H
24
744.852
0.016
vasp
402
C
60
H
24
744.852
0.105
vasp
403
C
60
H
24
744.852
0.023
vasp
404
C
60
H
24
744.852
0.020
vasp
405
C
60
H
24
744.852
0.024
vasp
406
C
60
H
24
744.852
0.010
vasp
407
C
60
H
24
744.852
0.018
vasp
408
C
60
H
24
744.852
0.021
vasp
409
C
60
H
24
744.852
0.024
vasp
410
C
60
H
24
744.852
0.016
vasp
411
C
60
H
24
744.852
0.015
vasp
412
C
60
H
24
744.852
0.017
vasp
413
C
60
H
24
744.852
0.009
vasp
414
C
60
H
24
744.852
0.010
vasp
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