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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 414
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VASP file
last_column file
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Time since creation (age)
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)
Rows: 25
10
25
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ID
✕
Formula
✕
Charge
✕
Calculator
✕
Volume
✕
Username
✕
1
C
60
H
18
0.000
vasp
8000.000
mse-gucc
2
C
60
H
18
0.000
vasp
7502.572
mse-gucc
3
C
60
H
18
0.000
vasp
4843.699
mse-gucc
4
C
60
H
18
0.000
vasp
8000.000
mse-gucc
5
C
60
H
18
0.000
vasp
4901.317
mse-gucc
6
C
60
H
18
0.000
vasp
3491.818
mse-gucc
7
C
60
H
18
0.000
vasp
7583.240
mse-gucc
8
C
60
H
18
0.000
vasp
4326.471
mse-gucc
9
C
60
H
18
0.000
vasp
8000.000
mse-gucc
10
C
60
H
18
0.000
vasp
3306.728
mse-gucc
11
C
60
H
18
0.000
vasp
3208.464
mse-gucc
12
C
60
H
18
0.000
vasp
4843.897
mse-gucc
13
C
60
H
18
0.000
vasp
4350.536
mse-gucc
14
C
60
H
18
0.000
vasp
4919.381
mse-gucc
15
C
60
H
18
0.000
vasp
5597.694
mse-gucc
16
C
60
H
18
0.000
vasp
4564.732
mse-gucc
17
C
60
H
18
0.000
vasp
7498.766
mse-gucc
18
C
60
H
18
0.000
vasp
8000.000
mse-gucc
19
C
60
H
18
0.000
vasp
8000.000
mse-gucc
20
C
60
H
18
0.000
vasp
8000.000
mse-gucc
21
C
60
H
18
0.000
vasp
5184.820
mse-gucc
22
C
60
H
18
0.000
vasp
8000.000
mse-gucc
23
C
60
H
18
0.000
vasp
8000.000
mse-gucc
24
C
60
H
18
0.000
vasp
4740.028
mse-gucc
25
C
60
H
18
0.000
vasp
8000.000
mse-gucc
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