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