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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
✕
Calculator
✕
Volume
✕
26
C
60
H
24
vasp
4647.561
27
C
60
H
24
vasp
3336.302
28
C
60
H
24
vasp
8000.000
29
C
60
H
24
vasp
8000.000
30
C
60
H
24
vasp
662.867
31
C
60
H
24
vasp
4965.938
32
C
60
H
24
vasp
5231.929
33
C
60
H
24
vasp
8000.000
34
C
60
H
24
vasp
4371.168
35
C
60
H
24
vasp
4247.095
36
C
60
H
24
vasp
1655.683
37
C
60
H
24
vasp
6986.559
38
C
60
H
24
vasp
7770.714
39
C
60
H
24
vasp
4210.023
40
C
60
H
24
vasp
8000.000
41
C
60
H
24
vasp
4162.465
42
C
60
H
24
vasp
3745.303
43
C
60
H
24
vasp
3592.390
44
C
60
H
24
vasp
4118.665
45
C
60
H
24
vasp
3946.720
46
C
60
H
24
vasp
4850.009
47
C
60
H
24
vasp
6482.213
48
C
60
H
24
vasp
3975.722
49
C
60
H
24
vasp
4696.382
50
C
60
H
24
vasp
372.574
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