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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 1-25 out of 31
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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)
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
✕
Volume
✕
Calculator
✕
1
C
60
H
18
8000.000
vasp
2
C
60
H
18
7502.572
vasp
3
C
60
H
18
4843.699
vasp
4
C
60
H
18
8000.000
vasp
5
C
60
H
18
4901.317
vasp
6
C
60
H
18
3491.818
vasp
7
C
60
H
18
7583.240
vasp
8
C
60
H
18
4326.471
vasp
9
C
60
H
18
8000.000
vasp
10
C
60
H
18
3306.728
vasp
11
C
60
H
18
3208.464
vasp
12
C
60
H
18
4843.897
vasp
13
C
60
H
18
4350.536
vasp
14
C
60
H
18
4919.381
vasp
15
C
60
H
18
5597.694
vasp
16
C
60
H
18
4564.732
vasp
17
C
60
H
18
7498.766
vasp
18
C
60
H
18
8000.000
vasp
19
C
60
H
18
8000.000
vasp
20
C
60
H
18
8000.000
vasp
21
C
60
H
18
5184.820
vasp
22
C
60
H
18
8000.000
vasp
23
C
60
H
18
8000.000
vasp
24
C
60
H
18
4740.028
vasp
25
C
60
H
18
8000.000
vasp
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