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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)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
Charge
✕
PBC
✕
Volume
✕
Username
✕
0.000
TTT
1093.981
hecc
0.000
TTT
1094.439
hecc
0.000
TTT
1093.377
hecc
0.000
TTT
1095.676
hecc
0.000
TTT
1094.175
hecc
0.000
TTT
1094.384
hecc
0.000
TTT
1093.778
hecc
0.000
TTT
1094.332
hecc
0.000
TTT
1094.034
hecc
0.000
TTT
1094.303
hecc
0.000
TTT
1095.212
hecc
0.000
TTT
1093.835
hecc
0.000
TTT
1095.642
hecc
0.000
TTT
1095.350
hecc
0.000
TTT
1093.720
hecc
0.000
TTT
1095.386
hecc
0.000
TTT
1093.543
hecc
0.000
TTT
1094.507
hecc
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