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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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Maximum stress
✕
Mass
✕
Maximum force
✕
Age
✕
1
0.001
17285.869
0.043
6y
2
0.001
17285.869
0.031
6y
3
0.002
17285.869
0.050
6y
4
0.000
17285.869
0.068
6y
5
0.001
17285.869
0.044
6y
6
0.001
17285.869
0.043
6y
7
0.002
17285.869
0.039
6y
8
0.001
17285.869
0.050
6y
9
0.001
17285.869
0.045
6y
10
0.001
17285.869
0.108
6y
11
0.000
17285.869
0.064
6y
12
0.001
17285.869
0.086
6y
13
0.000
17285.869
0.119
6y
14
0.000
17285.869
0.084
6y
15
0.001
17285.869
0.074
6y
16
0.001
17285.869
0.052
6y
17
0.001
17285.869
0.043
6y
18
0.000
17285.869
0.074
6y
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