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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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
↓
ID
✕
Formula
✕
Username
✕
Mass
✕
Age
✕
401
C
60
H
24
mse-gucc
744.852
52M
402
C
60
H
24
mse-gucc
744.852
52M
403
C
60
H
24
mse-gucc
744.852
52M
404
C
60
H
24
mse-gucc
744.852
52M
405
C
60
H
24
mse-gucc
744.852
52M
406
C
60
H
24
mse-gucc
744.852
52M
407
C
60
H
24
mse-gucc
744.852
52M
408
C
60
H
24
mse-gucc
744.852
52M
409
C
60
H
24
mse-gucc
744.852
52M
410
C
60
H
24
mse-gucc
744.852
52M
411
C
60
H
24
mse-gucc
744.852
52M
412
C
60
H
24
mse-gucc
744.852
52M
413
C
60
H
24
mse-gucc
744.852
52M
414
C
60
H
24
mse-gucc
744.852
52M
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