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