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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 1-8 out of 8
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum stress
✕
Age
✕
Volume
✕
1
0.001
5y
1093.981
2
0.001
5y
1094.439
3
0.002
5y
1093.377
4
0.000
5y
1095.676
5
0.001
5y
1094.175
6
0.001
5y
1094.384
7
0.002
5y
1093.778
8
0.001
5y
1094.332
9
0.001
5y
1094.034
10
0.001
5y
1094.303
11
0.000
5y
1095.212
12
0.001
5y
1093.835
13
0.000
5y
1095.642
14
0.000
5y
1095.350
15
0.001
5y
1093.720
16
0.001
5y
1095.386
17
0.001
5y
1093.543
18
0.000
5y
1094.507
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