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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 326-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Charge
✕
Number of atoms
✕
Energy
✕
Volume
✕
326
C
60
H
18
0.000
78
-585.987
8000.000
327
C
60
H
18
0.000
78
-585.637
8000.000
328
C
60
H
18
0.000
78
-589.778
8000.000
329
C
60
H
18
0.000
78
-590.265
8000.000
330
C
60
H
18
0.000
78
-583.926
8000.000
331
C
60
H
18
0.000
78
-584.300
8000.000
332
C
60
H
18
0.000
78
-586.606
8000.000
333
C
60
H
18
0.000
78
-586.599
8000.000
334
C
60
H
18
0.000
78
-586.621
8000.000
335
C
60
H
18
0.000
78
-587.112
8000.000
336
C
60
H
18
0.000
78
-585.413
8000.000
337
C
60
H
18
0.000
78
-585.337
8000.000
338
C
60
H
18
0.000
78
-596.031
8000.000
339
C
60
H
18
0.000
78
-596.111
8000.000
340
C
60
H
18
0.000
78
-595.494
8000.000
341
C
60
H
18
0.000
78
-593.057
8000.000
342
C
60
H
18
0.000
78
-591.502
8000.000
343
C
60
H
18
0.000
78
-591.422
8000.000
344
C
60
H
18
0.000
78
-595.352
8000.000
345
C
60
H
18
0.000
78
-592.454
8000.000
346
C
60
H
18
0.000
78
-593.764
8000.000
347
C
60
H
18
0.000
78
-595.722
8000.000
348
C
60
H
18
0.000
78
-591.523
8000.000
349
C
60
H
18
0.000
78
-596.450
8000.000
350
C
60
H
18
0.000
78
-596.376
8000.000
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