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SAGAR
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Energy
✕
Mass
✕
Calculator
✕
326
C
60
H
18
-585.987
738.804
vasp
327
C
60
H
18
-585.637
738.804
vasp
328
C
60
H
18
-589.778
738.804
vasp
329
C
60
H
18
-590.265
738.804
vasp
330
C
60
H
18
-583.926
738.804
vasp
331
C
60
H
18
-584.300
738.804
vasp
332
C
60
H
18
-586.606
738.804
vasp
333
C
60
H
18
-586.599
738.804
vasp
334
C
60
H
18
-586.621
738.804
vasp
335
C
60
H
18
-587.112
738.804
vasp
336
C
60
H
18
-585.413
738.804
vasp
337
C
60
H
18
-585.337
738.804
vasp
338
C
60
H
18
-596.031
738.804
vasp
339
C
60
H
18
-596.111
738.804
vasp
340
C
60
H
18
-595.494
738.804
vasp
341
C
60
H
18
-593.057
738.804
vasp
342
C
60
H
18
-591.502
738.804
vasp
343
C
60
H
18
-591.422
738.804
vasp
344
C
60
H
18
-595.352
738.804
vasp
345
C
60
H
18
-592.454
738.804
vasp
346
C
60
H
18
-593.764
738.804
vasp
347
C
60
H
18
-595.722
738.804
vasp
348
C
60
H
18
-591.523
738.804
vasp
349
C
60
H
18
-596.450
738.804
vasp
350
C
60
H
18
-596.376
738.804
vasp
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