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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)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
Maximum force
✕
Username
✕
Volume
✕
PBC
✕
0.043
hecc
1093.981
TTT
0.031
hecc
1094.439
TTT
0.050
hecc
1093.377
TTT
0.068
hecc
1095.676
TTT
0.044
hecc
1094.175
TTT
0.043
hecc
1094.384
TTT
0.039
hecc
1093.778
TTT
0.050
hecc
1094.332
TTT
0.045
hecc
1094.034
TTT
0.108
hecc
1094.303
TTT
0.064
hecc
1095.212
TTT
0.086
hecc
1093.835
TTT
0.119
hecc
1095.642
TTT
0.084
hecc
1095.350
TTT
0.074
hecc
1093.720
TTT
0.052
hecc
1095.386
TTT
0.043
hecc
1093.543
TTT
0.074
hecc
1094.507
TTT
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