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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 1-25 out of 31
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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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25
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200
ID
✕
Formula
✕
Mass
✕
259
C
60
H
36
756.948
324
C
60
H
36
756.948
323
C
60
H
36
756.948
258
C
60
H
36
756.948
327
C
60
H
36
756.948
321
C
60
H
36
756.948
475
C
60
H
36
756.948
423
C
60
H
36
756.948
477
C
60
H
36
756.948
257
C
60
H
36
756.948
316
C
60
H
36
756.948
479
C
60
H
36
756.948
254
C
60
H
36
756.948
265
C
60
H
36
756.948
272
C
60
H
36
756.948
476
C
60
H
36
756.948
416
C
60
H
36
756.948
478
C
60
H
36
756.948
278
C
60
H
36
756.948
417
C
60
H
36
756.948
407
C
60
H
36
756.948
511
C
60
H
36
756.948
405
C
60
H
36
756.948
404
C
60
H
36
756.948
305
C
60
H
36
756.948
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