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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 1-25 out of 594
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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Maximum stress
✕
414
C
60
H
18
0.000
413
C
60
H
18
0.000
412
C
60
H
18
0.000
411
C
60
H
18
0.000
410
C
60
H
18
0.000
409
C
60
H
18
0.000
408
C
60
H
18
0.000
407
C
60
H
18
0.000
406
C
60
H
18
0.000
405
C
60
H
18
0.000
404
C
60
H
18
0.000
403
C
60
H
18
0.000
402
C
60
H
18
0.000
401
C
60
H
18
0.000
400
C
60
H
18
0.000
399
C
60
H
18
0.000
398
C
60
H
18
0.000
397
C
60
H
18
0.000
396
C
60
H
18
0.000
395
C
60
H
18
0.000
394
C
60
H
18
0.000
393
C
60
H
18
0.000
392
C
60
H
18
0.000
391
C
60
H
18
0.000
390
C
60
H
18
0.000
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