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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 1-18 out of 18
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
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)
Rows: 25
10
25
50
100
200
Maximum force
✕
Username
✕
Volume
✕
0.043
hecc
1093.981
0.031
hecc
1094.439
0.050
hecc
1093.377
0.068
hecc
1095.676
0.044
hecc
1094.175
0.043
hecc
1094.384
0.039
hecc
1093.778
0.050
hecc
1094.332
0.045
hecc
1094.034
0.108
hecc
1094.303
0.064
hecc
1095.212
0.086
hecc
1093.835
0.119
hecc
1095.642
0.084
hecc
1095.350
0.074
hecc
1093.720
0.052
hecc
1095.386
0.043
hecc
1093.543
0.074
hecc
1094.507
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