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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 401-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
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25
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200
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ID
✕
Formula
✕
Charge
✕
401
C
60
H
18
0.000
402
C
60
H
18
0.000
403
C
60
H
18
0.000
404
C
60
H
18
0.000
405
C
60
H
18
0.000
406
C
60
H
18
0.000
407
C
60
H
18
0.000
408
C
60
H
18
0.000
409
C
60
H
18
0.000
410
C
60
H
18
0.000
411
C
60
H
18
0.000
412
C
60
H
18
0.000
413
C
60
H
18
0.000
414
C
60
H
18
0.000
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