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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 1-18 out of 18
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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)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum force
✕
Number of atoms
✕
C
60
H
18
0.010
78
C
60
H
18
0.103
78
C
60
H
18
0.514
78
C
60
H
18
0.010
78
C
60
H
18
0.777
78
C
60
H
18
0.842
78
C
60
H
18
0.043
78
C
60
H
18
0.877
78
C
60
H
18
0.009
78
C
60
H
18
0.692
78
C
60
H
18
0.295
78
C
60
H
18
2.070
78
C
60
H
18
0.668
78
C
60
H
18
1.121
78
C
60
H
18
0.866
78
C
60
H
18
0.389
78
C
60
H
18
0.062
78
C
60
H
18
0.009
78
C
60
H
18
0.008
78
C
60
H
18
0.010
78
C
60
H
18
1.042
78
C
60
H
18
0.009
78
C
60
H
18
0.008
78
C
60
H
18
0.579
78
C
60
H
18
0.010
78
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