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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 26-50 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
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
Username
✕
Age
✕
26
C
60
H
18
vasp
mse-gucc
53M
27
C
60
H
18
vasp
mse-gucc
53M
28
C
60
H
18
vasp
mse-gucc
53M
29
C
60
H
18
vasp
mse-gucc
53M
30
C
60
H
18
vasp
mse-gucc
53M
31
C
60
H
18
vasp
mse-gucc
53M
32
C
60
H
18
vasp
mse-gucc
53M
33
C
60
H
18
vasp
mse-gucc
53M
34
C
60
H
18
vasp
mse-gucc
53M
35
C
60
H
18
vasp
mse-gucc
53M
36
C
60
H
18
vasp
mse-gucc
53M
37
C
60
H
18
vasp
mse-gucc
53M
38
C
60
H
18
vasp
mse-gucc
53M
39
C
60
H
18
vasp
mse-gucc
53M
40
C
60
H
18
vasp
mse-gucc
53M
41
C
60
H
18
vasp
mse-gucc
53M
42
C
60
H
18
vasp
mse-gucc
53M
43
C
60
H
18
vasp
mse-gucc
53M
44
C
60
H
18
vasp
mse-gucc
53M
45
C
60
H
18
vasp
mse-gucc
53M
46
C
60
H
18
vasp
mse-gucc
53M
47
C
60
H
18
vasp
mse-gucc
53M
48
C
60
H
18
vasp
mse-gucc
53M
49
C
60
H
18
vasp
mse-gucc
53M
50
C
60
H
18
vasp
mse-gucc
53M
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