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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)
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
✕
Energy
✕
Volume
✕
326
C
60
H
18
-585.987
8000.000
327
C
60
H
18
-585.637
8000.000
328
C
60
H
18
-589.778
8000.000
329
C
60
H
18
-590.265
8000.000
330
C
60
H
18
-583.926
8000.000
331
C
60
H
18
-584.300
8000.000
332
C
60
H
18
-586.606
8000.000
333
C
60
H
18
-586.599
8000.000
334
C
60
H
18
-586.621
8000.000
335
C
60
H
18
-587.112
8000.000
336
C
60
H
18
-585.413
8000.000
337
C
60
H
18
-585.337
8000.000
338
C
60
H
18
-596.031
8000.000
339
C
60
H
18
-596.111
8000.000
340
C
60
H
18
-595.494
8000.000
341
C
60
H
18
-593.057
8000.000
342
C
60
H
18
-591.502
8000.000
343
C
60
H
18
-591.422
8000.000
344
C
60
H
18
-595.352
8000.000
345
C
60
H
18
-592.454
8000.000
346
C
60
H
18
-593.764
8000.000
347
C
60
H
18
-595.722
8000.000
348
C
60
H
18
-591.523
8000.000
349
C
60
H
18
-596.450
8000.000
350
C
60
H
18
-596.376
8000.000
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