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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 326-350 out of 414
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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
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Age
✕
326
C
60
H
18
8000.000
52M
327
C
60
H
18
8000.000
52M
328
C
60
H
18
8000.000
52M
329
C
60
H
18
8000.000
52M
330
C
60
H
18
8000.000
52M
331
C
60
H
18
8000.000
52M
332
C
60
H
18
8000.000
52M
333
C
60
H
18
8000.000
52M
334
C
60
H
18
8000.000
52M
335
C
60
H
18
8000.000
52M
336
C
60
H
18
8000.000
52M
337
C
60
H
18
8000.000
52M
338
C
60
H
18
8000.000
52M
339
C
60
H
18
8000.000
52M
340
C
60
H
18
8000.000
52M
341
C
60
H
18
8000.000
52M
342
C
60
H
18
8000.000
52M
343
C
60
H
18
8000.000
52M
344
C
60
H
18
8000.000
52M
345
C
60
H
18
8000.000
52M
346
C
60
H
18
8000.000
52M
347
C
60
H
18
8000.000
52M
348
C
60
H
18
8000.000
52M
349
C
60
H
18
8000.000
52M
350
C
60
H
18
8000.000
52M
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