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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
perms_num
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 326-350 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Energy
✕
326
-585.987
327
-585.637
328
-589.778
329
-590.265
330
-583.926
331
-584.300
332
-586.606
333
-586.599
334
-586.621
335
-587.112
336
-585.413
337
-585.337
338
-596.031
339
-596.111
340
-595.494
341
-593.057
342
-591.502
343
-591.422
344
-595.352
345
-592.454
346
-593.764
347
-595.722
348
-591.523
349
-596.450
350
-596.376
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