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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
perms_num
✕
Maximum force
✕
Mass
✕
C
60
H
18
1
0.010
738.804
C
60
H
18
1
0.103
738.804
C
60
H
18
1
0.514
738.804
C
60
H
18
1
0.010
738.804
C
60
H
18
1
0.777
738.804
C
60
H
18
1
0.842
738.804
C
60
H
18
1
0.043
738.804
C
60
H
18
1
0.877
738.804
C
60
H
18
2
0.009
738.804
C
60
H
18
2
0.692
738.804
C
60
H
18
1
0.295
738.804
C
60
H
18
1
2.070
738.804
C
60
H
18
1
0.668
738.804
C
60
H
18
1
1.121
738.804
C
60
H
18
1
0.866
738.804
C
60
H
18
1
0.389
738.804
C
60
H
18
2
0.062
738.804
C
60
H
18
2
0.009
738.804
C
60
H
18
1
0.008
738.804
C
60
H
18
1
0.010
738.804
C
60
H
18
1
1.042
738.804
C
60
H
18
1
0.009
738.804
C
60
H
18
1
0.008
738.804
C
60
H
18
2
0.579
738.804
C
60
H
18
1
0.010
738.804
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