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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 301-17 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)
Magnetic moment (magmom)
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
✕
Formula
✕
Mass
✕
301
C
60
H
18
738.804
302
C
60
H
18
738.804
303
C
60
H
18
738.804
304
C
60
H
18
738.804
305
C
60
H
18
738.804
306
C
60
H
18
738.804
307
C
60
H
18
738.804
308
C
60
H
18
738.804
309
C
60
H
18
738.804
310
C
60
H
18
738.804
311
C
60
H
18
738.804
312
C
60
H
18
738.804
313
C
60
H
18
738.804
314
C
60
H
18
738.804
315
C
60
H
18
738.804
316
C
60
H
18
738.804
317
C
60
H
18
738.804
318
C
60
H
18
738.804
319
C
60
H
18
738.804
320
C
60
H
18
738.804
321
C
60
H
18
738.804
322
C
60
H
18
738.804
323
C
60
H
18
738.804
324
C
60
H
18
738.804
325
C
60
H
18
738.804
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