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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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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
✕
Age
✕
1
C
60
H
24
7652.244
53M
2
C
60
H
24
5086.352
53M
3
C
60
H
24
5099.068
53M
4
C
60
H
24
4496.830
53M
5
C
60
H
24
7807.719
53M
6
C
60
H
24
4132.325
53M
7
C
60
H
24
6310.179
53M
8
C
60
H
24
1365.100
53M
9
C
60
H
24
7815.418
53M
10
C
60
H
24
5994.587
53M
11
C
60
H
24
8000.000
53M
12
C
60
H
24
7380.108
53M
13
C
60
H
24
4421.837
53M
14
C
60
H
24
5343.978
53M
15
C
60
H
24
5115.069
53M
16
C
60
H
24
1456.903
53M
17
C
60
H
24
6363.060
53M
18
C
60
H
24
8000.000
53M
19
C
60
H
24
1435.733
53M
20
C
60
H
24
4242.784
53M
21
C
60
H
24
4819.303
53M
22
C
60
H
24
7132.046
53M
23
C
60
H
24
4067.095
53M
24
C
60
H
24
7466.286
53M
25
C
60
H
24
6167.320
53M
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