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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 301-325 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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25
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200
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ID
✕
Formula
✕
Number of atoms
✕
Mass
✕
Energy
✕
Charge
✕
301
C
60
H
18
78
738.804
-597.017
0.000
302
C
60
H
18
78
738.804
-596.426
0.000
303
C
60
H
18
78
738.804
-593.190
0.000
304
C
60
H
18
78
738.804
-597.036
0.000
305
C
60
H
18
78
738.804
-593.151
0.000
306
C
60
H
18
78
738.804
-594.395
0.000
307
C
60
H
18
78
738.804
-594.748
0.000
308
C
60
H
18
78
738.804
-597.428
0.000
309
C
60
H
18
78
738.804
-597.560
0.000
310
C
60
H
18
78
738.804
-598.256
0.000
311
C
60
H
18
78
738.804
-595.323
0.000
312
C
60
H
18
78
738.804
-596.914
0.000
313
C
60
H
18
78
738.804
-593.227
0.000
314
C
60
H
18
78
738.804
-595.887
0.000
315
C
60
H
18
78
738.804
-598.481
0.000
316
C
60
H
18
78
738.804
-599.092
0.000
317
C
60
H
18
78
738.804
-593.664
0.000
318
C
60
H
18
78
738.804
-594.901
0.000
319
C
60
H
18
78
738.804
-596.226
0.000
320
C
60
H
18
78
738.804
-594.245
0.000
321
C
60
H
18
78
738.804
-598.091
0.000
322
C
60
H
18
78
738.804
-597.446
0.000
323
C
60
H
18
78
738.804
-597.446
0.000
324
C
60
H
18
78
738.804
-586.851
0.000
325
C
60
H
18
78
738.804
-586.859
0.000
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