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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 276-300 out of 414
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VASP file
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Time since creation (age)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Charge
✕
276
C
60
H
24
vasp
0.000
277
C
60
H
24
vasp
0.000
278
C
60
H
24
vasp
0.000
279
C
60
H
24
vasp
0.000
280
C
60
H
24
vasp
0.000
281
C
60
H
24
vasp
0.000
282
C
60
H
24
vasp
0.000
283
C
60
H
24
vasp
0.000
284
C
60
H
24
vasp
0.000
285
C
60
H
24
vasp
0.000
286
C
60
H
24
vasp
0.000
287
C
60
H
24
vasp
0.000
288
C
60
H
24
vasp
0.000
289
C
60
H
24
vasp
0.000
290
C
60
H
24
vasp
0.000
291
C
60
H
24
vasp
0.000
292
C
60
H
24
vasp
0.000
293
C
60
H
24
vasp
0.000
294
C
60
H
24
vasp
0.000
295
C
60
H
24
vasp
0.000
296
C
60
H
24
vasp
0.000
297
C
60
H
24
vasp
0.000
298
C
60
H
24
vasp
0.000
299
C
60
H
24
vasp
0.000
300
C
60
H
24
vasp
0.000
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