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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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
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
✕
Volume
✕
Charge
✕
Formula
✕
1
7652.244
0.000
C
60
H
24
2
5086.352
0.000
C
60
H
24
3
5099.068
0.000
C
60
H
24
4
4496.830
0.000
C
60
H
24
5
7807.719
0.000
C
60
H
24
6
4132.325
0.000
C
60
H
24
7
6310.179
0.000
C
60
H
24
8
1365.100
0.000
C
60
H
24
9
7815.418
0.000
C
60
H
24
10
5994.587
0.000
C
60
H
24
11
8000.000
0.000
C
60
H
24
12
7380.108
0.000
C
60
H
24
13
4421.837
0.000
C
60
H
24
14
5343.978
0.000
C
60
H
24
15
5115.069
0.000
C
60
H
24
16
1456.903
0.000
C
60
H
24
17
6363.060
0.000
C
60
H
24
18
8000.000
0.000
C
60
H
24
19
1435.733
0.000
C
60
H
24
20
4242.784
0.000
C
60
H
24
21
4819.303
0.000
C
60
H
24
22
7132.046
0.000
C
60
H
24
23
4067.095
0.000
C
60
H
24
24
7466.286
0.000
C
60
H
24
25
6167.320
0.000
C
60
H
24
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