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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 326-350 out of 517
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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
✕
326
C
60
H
36
756.948
327
C
60
H
36
756.948
328
C
60
H
36
756.948
329
C
60
H
36
756.948
330
C
60
H
36
756.948
331
C
60
H
36
756.948
332
C
60
H
36
756.948
333
C
60
H
36
756.948
334
C
60
H
36
756.948
335
C
60
H
36
756.948
336
C
60
H
36
756.948
337
C
60
H
36
756.948
338
C
60
H
36
756.948
339
C
60
H
36
756.948
340
C
60
H
36
756.948
341
C
60
H
36
756.948
342
C
60
H
36
756.948
343
C
60
H
36
756.948
344
C
60
H
36
756.948
345
C
60
H
36
756.948
346
C
60
H
36
756.948
347
C
60
H
36
756.948
348
C
60
H
36
756.948
349
C
60
H
36
756.948
350
C
60
H
36
756.948
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