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