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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 1-25 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
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ID
✕
Formula
✕
Volume
✕
Calculator
✕
1
C
60
H
24
7652.244
vasp
2
C
60
H
24
5086.352
vasp
3
C
60
H
24
5099.068
vasp
4
C
60
H
24
4496.830
vasp
5
C
60
H
24
7807.719
vasp
6
C
60
H
24
4132.325
vasp
7
C
60
H
24
6310.179
vasp
8
C
60
H
24
1365.100
vasp
9
C
60
H
24
7815.418
vasp
10
C
60
H
24
5994.587
vasp
11
C
60
H
24
8000.000
vasp
12
C
60
H
24
7380.108
vasp
13
C
60
H
24
4421.837
vasp
14
C
60
H
24
5343.978
vasp
15
C
60
H
24
5115.069
vasp
16
C
60
H
24
1456.903
vasp
17
C
60
H
24
6363.060
vasp
18
C
60
H
24
8000.000
vasp
19
C
60
H
24
1435.733
vasp
20
C
60
H
24
4242.784
vasp
21
C
60
H
24
4819.303
vasp
22
C
60
H
24
7132.046
vasp
23
C
60
H
24
4067.095
vasp
24
C
60
H
24
7466.286
vasp
25
C
60
H
24
6167.320
vasp
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