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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
✕
Username
✕
Volume
✕
1
hecc
1350.429
2
hecc
1610.767
3
hecc
1073.421
4
hecc
1848.329
5
hecc
2127.808
6
hecc
799.518
7
hecc
1455.555
8
hecc
1454.769
9
hecc
1865.752
10
hecc
2119.239
11
hecc
2392.389
12
hecc
1181.800
13
hecc
2379.258
14
hecc
2646.235
15
hecc
1562.841
16
hecc
1323.935
17
hecc
1585.469
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