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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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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
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Age
✕
301
C
60
H
18
738.804
52M
302
C
60
H
18
738.804
52M
303
C
60
H
18
738.804
52M
304
C
60
H
18
738.804
52M
305
C
60
H
18
738.804
52M
306
C
60
H
18
738.804
52M
307
C
60
H
18
738.804
52M
308
C
60
H
18
738.804
52M
309
C
60
H
18
738.804
52M
310
C
60
H
18
738.804
52M
311
C
60
H
18
738.804
52M
312
C
60
H
18
738.804
52M
313
C
60
H
18
738.804
52M
314
C
60
H
18
738.804
52M
315
C
60
H
18
738.804
52M
316
C
60
H
18
738.804
52M
317
C
60
H
18
738.804
52M
318
C
60
H
18
738.804
52M
319
C
60
H
18
738.804
52M
320
C
60
H
18
738.804
52M
321
C
60
H
18
738.804
52M
322
C
60
H
18
738.804
52M
323
C
60
H
18
738.804
52M
324
C
60
H
18
738.804
52M
325
C
60
H
18
738.804
52M
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