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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 1-17 out of 17
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Time since creation (age)
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)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
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200
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ID
✕
Volume
✕
Username
✕
1
1350.429
hecc
2
1610.767
hecc
3
1073.421
hecc
4
1848.329
hecc
5
2127.808
hecc
6
799.518
hecc
7
1455.555
hecc
8
1454.769
hecc
9
1865.752
hecc
10
2119.239
hecc
11
2392.389
hecc
12
1181.800
hecc
13
2379.258
hecc
14
2646.235
hecc
15
1562.841
hecc
16
1323.935
hecc
17
1585.469
hecc
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