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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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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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum stress
✕
Username
✕
Calculator
✕
Age
✕
401
C
60
H
18
0.000
mse-gucc
vasp
52M
402
C
60
H
18
0.000
mse-gucc
vasp
52M
403
C
60
H
18
0.000
mse-gucc
vasp
52M
404
C
60
H
18
0.000
mse-gucc
vasp
52M
405
C
60
H
18
0.000
mse-gucc
vasp
52M
406
C
60
H
18
0.000
mse-gucc
vasp
52M
407
C
60
H
18
0.000
mse-gucc
vasp
52M
408
C
60
H
18
0.000
mse-gucc
vasp
52M
409
C
60
H
18
0.000
mse-gucc
vasp
52M
410
C
60
H
18
0.000
mse-gucc
vasp
52M
411
C
60
H
18
0.000
mse-gucc
vasp
52M
412
C
60
H
18
0.000
mse-gucc
vasp
52M
413
C
60
H
18
0.000
mse-gucc
vasp
52M
414
C
60
H
18
0.000
mse-gucc
vasp
52M
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