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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 326-350 out of 414
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Time since creation (age)
Net charge in unit cell (charge)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Volume
✕
326
C
60
H
18
vasp
8000.000
327
C
60
H
18
vasp
8000.000
328
C
60
H
18
vasp
8000.000
329
C
60
H
18
vasp
8000.000
330
C
60
H
18
vasp
8000.000
331
C
60
H
18
vasp
8000.000
332
C
60
H
18
vasp
8000.000
333
C
60
H
18
vasp
8000.000
334
C
60
H
18
vasp
8000.000
335
C
60
H
18
vasp
8000.000
336
C
60
H
18
vasp
8000.000
337
C
60
H
18
vasp
8000.000
338
C
60
H
18
vasp
8000.000
339
C
60
H
18
vasp
8000.000
340
C
60
H
18
vasp
8000.000
341
C
60
H
18
vasp
8000.000
342
C
60
H
18
vasp
8000.000
343
C
60
H
18
vasp
8000.000
344
C
60
H
18
vasp
8000.000
345
C
60
H
18
vasp
8000.000
346
C
60
H
18
vasp
8000.000
347
C
60
H
18
vasp
8000.000
348
C
60
H
18
vasp
8000.000
349
C
60
H
18
vasp
8000.000
350
C
60
H
18
vasp
8000.000
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