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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
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 31
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
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ID
✕
Maximum force
✕
Calculator
✕
1
0.043
unknown
2
0.031
unknown
3
0.050
unknown
4
0.068
unknown
5
0.044
unknown
6
0.043
unknown
7
0.039
unknown
8
0.050
unknown
9
0.045
unknown
10
0.108
unknown
11
0.064
unknown
12
0.086
unknown
13
0.119
unknown
14
0.084
unknown
15
0.074
unknown
16
0.052
unknown
17
0.043
unknown
18
0.074
unknown
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