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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 376-400 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
✕
376
C
60
H
18
78
738.804
-592.156
0.000
377
C
60
H
18
78
738.804
-593.280
0.000
378
C
60
H
18
78
738.804
-592.968
0.000
379
C
60
H
18
78
738.804
-595.165
0.000
380
C
60
H
18
78
738.804
-587.047
0.000
381
C
60
H
18
78
738.804
-593.795
0.000
382
C
60
H
18
78
738.804
-594.246
0.000
383
C
60
H
18
78
738.804
-598.422
0.000
384
C
60
H
18
78
738.804
-595.617
0.000
385
C
60
H
18
78
738.804
-594.888
0.000
386
C
60
H
18
78
738.804
-592.692
0.000
387
C
60
H
18
78
738.804
-596.999
0.000
388
C
60
H
18
78
738.804
-592.241
0.000
389
C
60
H
18
78
738.804
-591.944
0.000
390
C
60
H
18
78
738.804
-594.254
0.000
391
C
60
H
18
78
738.804
-593.916
0.000
392
C
60
H
18
78
738.804
-594.042
0.000
393
C
60
H
18
78
738.804
-590.727
0.000
394
C
60
H
18
78
738.804
-586.636
0.000
395
C
60
H
18
78
738.804
-593.529
0.000
396
C
60
H
18
78
738.804
-596.708
0.000
397
C
60
H
18
78
738.804
-592.415
0.000
398
C
60
H
18
78
738.804
-591.232
0.000
399
C
60
H
18
78
738.804
-593.669
0.000
400
C
60
H
18
78
738.804
-592.219
0.000
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