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SAGAR
Database
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 1-18 out of 18
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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Username
✕
Calculator
✕
Number of atoms
✕
1
C
60
H
18
mse-gucc
vasp
78
2
C
60
H
18
mse-gucc
vasp
78
3
C
60
H
18
mse-gucc
vasp
78
4
C
60
H
18
mse-gucc
vasp
78
5
C
60
H
18
mse-gucc
vasp
78
6
C
60
H
18
mse-gucc
vasp
78
7
C
60
H
18
mse-gucc
vasp
78
8
C
60
H
18
mse-gucc
vasp
78
9
C
60
H
18
mse-gucc
vasp
78
10
C
60
H
18
mse-gucc
vasp
78
11
C
60
H
18
mse-gucc
vasp
78
12
C
60
H
18
mse-gucc
vasp
78
13
C
60
H
18
mse-gucc
vasp
78
14
C
60
H
18
mse-gucc
vasp
78
15
C
60
H
18
mse-gucc
vasp
78
16
C
60
H
18
mse-gucc
vasp
78
17
C
60
H
18
mse-gucc
vasp
78
18
C
60
H
18
mse-gucc
vasp
78
19
C
60
H
18
mse-gucc
vasp
78
20
C
60
H
18
mse-gucc
vasp
78
21
C
60
H
18
mse-gucc
vasp
78
22
C
60
H
18
mse-gucc
vasp
78
23
C
60
H
18
mse-gucc
vasp
78
24
C
60
H
18
mse-gucc
vasp
78
25
C
60
H
18
mse-gucc
vasp
78
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