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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)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
Energy
✕
PBC
✕
326
C
60
H
18
vasp
-585.987
TTT
327
C
60
H
18
vasp
-585.637
TTT
328
C
60
H
18
vasp
-589.778
TTT
329
C
60
H
18
vasp
-590.265
TTT
330
C
60
H
18
vasp
-583.926
TTT
331
C
60
H
18
vasp
-584.300
TTT
332
C
60
H
18
vasp
-586.606
TTT
333
C
60
H
18
vasp
-586.599
TTT
334
C
60
H
18
vasp
-586.621
TTT
335
C
60
H
18
vasp
-587.112
TTT
336
C
60
H
18
vasp
-585.413
TTT
337
C
60
H
18
vasp
-585.337
TTT
338
C
60
H
18
vasp
-596.031
TTT
339
C
60
H
18
vasp
-596.111
TTT
340
C
60
H
18
vasp
-595.494
TTT
341
C
60
H
18
vasp
-593.057
TTT
342
C
60
H
18
vasp
-591.502
TTT
343
C
60
H
18
vasp
-591.422
TTT
344
C
60
H
18
vasp
-595.352
TTT
345
C
60
H
18
vasp
-592.454
TTT
346
C
60
H
18
vasp
-593.764
TTT
347
C
60
H
18
vasp
-595.722
TTT
348
C
60
H
18
vasp
-591.523
TTT
349
C
60
H
18
vasp
-596.450
TTT
350
C
60
H
18
vasp
-596.376
TTT
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