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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 26-31 out of 31
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ASE-calculator name (calculator)
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
✕
Age
✕
Volume
✕
26
C
60
H
18
53M
7138.644
27
C
60
H
18
53M
4702.343
28
C
60
H
18
53M
7048.224
29
C
60
H
18
53M
8000.000
30
C
60
H
18
53M
3652.722
31
C
60
H
18
53M
5326.678
32
C
60
H
18
53M
4443.251
33
C
60
H
18
53M
6932.989
34
C
60
H
18
53M
4771.670
35
C
60
H
18
53M
6294.058
36
C
60
H
18
53M
8000.000
37
C
60
H
18
53M
7565.245
38
C
60
H
18
53M
8000.000
39
C
60
H
18
53M
1997.865
40
C
60
H
18
53M
3863.799
41
C
60
H
18
53M
5219.566
42
C
60
H
18
53M
4791.026
43
C
60
H
18
53M
8000.000
44
C
60
H
18
53M
4573.035
45
C
60
H
18
53M
4577.814
46
C
60
H
18
53M
861.805
47
C
60
H
18
53M
8000.000
48
C
60
H
18
53M
7059.802
49
C
60
H
18
53M
8000.000
50
C
60
H
18
53M
8000.000
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