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