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MATLAB-code
ASE database
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C_rate
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
gap
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
gap
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
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
✕
Maximum force
✕
BC
14
N
0.009
BC
14
N
0.002
BC
14
N
0.009
BC
14
N
0.005
B
2
C
12
N
2
0.004
B
2
C
12
N
2
0.013
B
2
C
12
N
2
0.007
B
2
C
12
N
2
0.004
B
2
C
12
N
2
0.006
B
2
C
12
N
2
0.004
B
2
C
12
N
2
0.007
B
2
C
12
N
2
0.008
B
2
C
12
N
2
0.007
B
2
C
12
N
2
0.007
B
2
C
12
N
2
0.009
B
2
C
12
N
2
0.006
B
2
C
12
N
2
0.009
B
2
C
12
N
2
0.008
B
2
C
12
N
2
0.008
B
2
C
12
N
2
0.008
B
2
C
12
N
2
0.008
B
2
C
12
N
2
0.009
B
3
C
10
N
3
0.009
B
3
C
10
N
3
0.007
B
3
C
10
N
3
0.005
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