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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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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)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
perms_num
✕
Volume
✕
326
C
60
H
24
6
8000.000
327
C
60
H
24
2
8000.000
328
C
60
H
24
6
8000.000
329
C
60
H
24
6
8000.000
330
C
60
H
24
1
8000.000
331
C
60
H
24
2
8000.000
332
C
60
H
24
1
8000.000
333
C
60
H
24
2
8000.000
334
C
60
H
24
6
8000.000
335
C
60
H
24
6
8000.000
336
C
60
H
24
1
8000.000
337
C
60
H
24
2
8000.000
338
C
60
H
24
2
8000.000
339
C
60
H
24
1
8000.000
340
C
60
H
24
6
8000.000
341
C
60
H
24
6
8000.000
342
C
60
H
24
6
8000.000
343
C
60
H
24
6
8000.000
344
C
60
H
24
6
8000.000
345
C
60
H
24
6
8000.000
346
C
60
H
24
2
8000.000
347
C
60
H
24
5
8000.000
348
C
60
H
24
5
8000.000
349
C
60
H
24
6
8000.000
350
C
60
H
24
1
8000.000
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