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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)
Maximum force (fmax)
Chemical formula (formula)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Maximum stress
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1
0.000
2
0.000
3
0.000
4
0.000
5
0.000
6
0.000
7
0.000
8
0.000
9
0.000
10
0.000
11
0.000
12
0.001
13
0.000
14
0.000
15
0.000
16
0.000
17
0.000
18
0.000
19
0.000
20
0.001
21
0.000
22
0.000
23
0.000
24
0.000
25
0.000
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