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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)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
Maximum force
✕
Username
✕
Mass
✕
PBC
✕
Volume
✕
0.340
hecc
17285.869
TTT
1350.429
0.343
hecc
17285.869
TTT
1610.767
0.278
hecc
17285.869
TTT
1073.421
0.333
hecc
17285.869
TTT
1848.329
0.322
hecc
17285.869
TTT
2127.808
0.808
hecc
17285.869
TTT
799.518
0.323
hecc
17285.869
TTT
1455.555
0.543
hecc
17285.869
TTT
1454.769
0.270
hecc
17285.869
TTT
1865.752
0.231
hecc
17285.869
TTT
2119.239
0.258
hecc
17285.869
TTT
2392.389
0.292
hecc
17285.869
TTT
1181.800
0.277
hecc
17285.869
TTT
2379.258
0.286
hecc
17285.869
TTT
2646.235
0.244
hecc
17285.869
TTT
1562.841
0.279
hecc
17285.869
TTT
1323.935
0.252
hecc
17285.869
TTT
1585.469
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