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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
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Volume
✕
Age
✕
1
C
60
H
24
0.000
7652.244
53M
2
C
60
H
24
0.000
5086.352
53M
3
C
60
H
24
0.000
5099.068
53M
4
C
60
H
24
0.001
4496.830
53M
5
C
60
H
24
0.000
7807.719
53M
6
C
60
H
24
0.004
4132.325
53M
7
C
60
H
24
0.000
6310.179
53M
8
C
60
H
24
0.304
1365.100
53M
9
C
60
H
24
0.000
7815.418
53M
10
C
60
H
24
0.000
5994.587
53M
11
C
60
H
24
0.000
8000.000
53M
12
C
60
H
24
0.000
7380.108
53M
13
C
60
H
24
0.001
4421.837
53M
14
C
60
H
24
0.003
5343.978
53M
15
C
60
H
24
0.001
5115.069
53M
16
C
60
H
24
0.266
1456.903
53M
17
C
60
H
24
0.001
6363.060
53M
18
C
60
H
24
0.000
8000.000
53M
19
C
60
H
24
0.279
1435.733
53M
20
C
60
H
24
0.000
4242.784
53M
21
C
60
H
24
0.000
4819.303
53M
22
C
60
H
24
0.000
7132.046
53M
23
C
60
H
24
0.002
4067.095
53M
24
C
60
H
24
0.000
7466.286
53M
25
C
60
H
24
0.001
6167.320
53M
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