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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 1-8 out of 8
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VASP file
last_column file
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
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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ID
✕
Formula
✕
Mass
✕
Calculator
✕
1
C
60
H
18
738.804
vasp
2
C
60
H
18
738.804
vasp
3
C
60
H
18
738.804
vasp
4
C
60
H
18
738.804
vasp
5
C
60
H
18
738.804
vasp
6
C
60
H
18
738.804
vasp
7
C
60
H
18
738.804
vasp
8
C
60
H
18
738.804
vasp
9
C
60
H
18
738.804
vasp
10
C
60
H
18
738.804
vasp
11
C
60
H
18
738.804
vasp
12
C
60
H
18
738.804
vasp
13
C
60
H
18
738.804
vasp
14
C
60
H
18
738.804
vasp
15
C
60
H
18
738.804
vasp
16
C
60
H
18
738.804
vasp
17
C
60
H
18
738.804
vasp
18
C
60
H
18
738.804
vasp
19
C
60
H
18
738.804
vasp
20
C
60
H
18
738.804
vasp
21
C
60
H
18
738.804
vasp
22
C
60
H
18
738.804
vasp
23
C
60
H
18
738.804
vasp
24
C
60
H
18
738.804
vasp
25
C
60
H
18
738.804
vasp
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