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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)
Total energy (energy)
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
✕
Maximum force
✕
Username
✕
Volume
✕
Charge
✕
1
0.340
hecc
1350.429
0.000
2
0.343
hecc
1610.767
0.000
3
0.278
hecc
1073.421
0.000
4
0.333
hecc
1848.329
0.000
5
0.322
hecc
2127.808
0.000
6
0.808
hecc
799.518
0.000
7
0.323
hecc
1455.555
0.000
8
0.543
hecc
1454.769
0.000
9
0.270
hecc
1865.752
0.000
10
0.231
hecc
2119.239
0.000
11
0.258
hecc
2392.389
0.000
12
0.292
hecc
1181.800
0.000
13
0.277
hecc
2379.258
0.000
14
0.286
hecc
2646.235
0.000
15
0.244
hecc
1562.841
0.000
16
0.279
hecc
1323.935
0.000
17
0.252
hecc
1585.469
0.000
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