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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
perms_number
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 276-8 out of 8
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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
✕
276
C
60
H
36
756.948
277
C
60
H
36
756.948
278
C
60
H
36
756.948
279
C
60
H
36
756.948
280
C
60
H
36
756.948
281
C
60
H
36
756.948
282
C
60
H
36
756.948
283
C
60
H
36
756.948
284
C
60
H
36
756.948
285
C
60
H
36
756.948
286
C
60
H
36
756.948
287
C
60
H
36
756.948
288
C
60
H
36
756.948
289
C
60
H
36
756.948
290
C
60
H
36
756.948
291
C
60
H
36
756.948
292
C
60
H
36
756.948
293
C
60
H
36
756.948
294
C
60
H
36
756.948
295
C
60
H
36
756.948
296
C
60
H
36
756.948
297
C
60
H
36
756.948
298
C
60
H
36
756.948
299
C
60
H
36
756.948
300
C
60
H
36
756.948
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