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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)
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
✕
Mass
✕
326
C
60
H
24
6
8000.000
744.852
327
C
60
H
24
2
8000.000
744.852
328
C
60
H
24
6
8000.000
744.852
329
C
60
H
24
6
8000.000
744.852
330
C
60
H
24
1
8000.000
744.852
331
C
60
H
24
2
8000.000
744.852
332
C
60
H
24
1
8000.000
744.852
333
C
60
H
24
2
8000.000
744.852
334
C
60
H
24
6
8000.000
744.852
335
C
60
H
24
6
8000.000
744.852
336
C
60
H
24
1
8000.000
744.852
337
C
60
H
24
2
8000.000
744.852
338
C
60
H
24
2
8000.000
744.852
339
C
60
H
24
1
8000.000
744.852
340
C
60
H
24
6
8000.000
744.852
341
C
60
H
24
6
8000.000
744.852
342
C
60
H
24
6
8000.000
744.852
343
C
60
H
24
6
8000.000
744.852
344
C
60
H
24
6
8000.000
744.852
345
C
60
H
24
6
8000.000
744.852
346
C
60
H
24
2
8000.000
744.852
347
C
60
H
24
5
8000.000
744.852
348
C
60
H
24
5
8000.000
744.852
349
C
60
H
24
6
8000.000
744.852
350
C
60
H
24
1
8000.000
744.852
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