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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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
perms_num
✕
Mass
✕
Age
✕
Username
✕
1
C
60
H
18
1
738.804
53M
mse-gucc
2
C
60
H
18
1
738.804
53M
mse-gucc
3
C
60
H
18
1
738.804
53M
mse-gucc
4
C
60
H
18
1
738.804
53M
mse-gucc
5
C
60
H
18
1
738.804
53M
mse-gucc
6
C
60
H
18
1
738.804
53M
mse-gucc
7
C
60
H
18
1
738.804
53M
mse-gucc
8
C
60
H
18
1
738.804
53M
mse-gucc
9
C
60
H
18
2
738.804
53M
mse-gucc
10
C
60
H
18
2
738.804
53M
mse-gucc
11
C
60
H
18
1
738.804
53M
mse-gucc
12
C
60
H
18
1
738.804
53M
mse-gucc
13
C
60
H
18
1
738.804
53M
mse-gucc
14
C
60
H
18
1
738.804
53M
mse-gucc
15
C
60
H
18
1
738.804
53M
mse-gucc
16
C
60
H
18
1
738.804
53M
mse-gucc
17
C
60
H
18
2
738.804
53M
mse-gucc
18
C
60
H
18
2
738.804
53M
mse-gucc
19
C
60
H
18
1
738.804
53M
mse-gucc
20
C
60
H
18
1
738.804
53M
mse-gucc
21
C
60
H
18
1
738.804
53M
mse-gucc
22
C
60
H
18
1
738.804
53M
mse-gucc
23
C
60
H
18
1
738.804
53M
mse-gucc
24
C
60
H
18
2
738.804
53M
mse-gucc
25
C
60
H
18
1
738.804
53M
mse-gucc
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