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