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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 401-414 out of 414
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
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
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ID
✕
Formula
✕
Volume
✕
Calculator
✕
Maximum force
✕
401
C
60
H
24
8000.000
vasp
0.016
402
C
60
H
24
8000.000
vasp
0.105
403
C
60
H
24
8000.000
vasp
0.023
404
C
60
H
24
8000.000
vasp
0.020
405
C
60
H
24
8000.000
vasp
0.024
406
C
60
H
24
8000.000
vasp
0.010
407
C
60
H
24
8000.000
vasp
0.018
408
C
60
H
24
8000.000
vasp
0.021
409
C
60
H
24
8000.000
vasp
0.024
410
C
60
H
24
8000.000
vasp
0.016
411
C
60
H
24
8000.000
vasp
0.015
412
C
60
H
24
8000.000
vasp
0.017
413
C
60
H
24
8000.000
vasp
0.009
414
C
60
H
24
8000.000
vasp
0.010
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