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