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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 1-31 out of 31
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Time since creation (age)
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)
Volume of unit cell (volume)
Rows: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
1
C
60
H
24
0.000
2
C
60
H
24
0.000
3
C
60
H
24
0.000
4
C
60
H
24
0.001
5
C
60
H
24
0.000
6
C
60
H
24
0.004
7
C
60
H
24
0.000
8
C
60
H
24
0.304
9
C
60
H
24
0.000
10
C
60
H
24
0.000
11
C
60
H
24
0.000
12
C
60
H
24
0.000
13
C
60
H
24
0.001
14
C
60
H
24
0.003
15
C
60
H
24
0.001
16
C
60
H
24
0.266
17
C
60
H
24
0.001
18
C
60
H
24
0.000
19
C
60
H
24
0.279
20
C
60
H
24
0.000
21
C
60
H
24
0.000
22
C
60
H
24
0.000
23
C
60
H
24
0.002
24
C
60
H
24
0.000
25
C
60
H
24
0.001
26
C
60
H
24
0.006
27
C
60
H
24
0.007
28
C
60
H
24
0.000
29
C
60
H
24
0.000
30
C
60
H
24
1.215
31
C
60
H
24
0.001
32
C
60
H
24
0.001
33
C
60
H
24
0.000
34
C
60
H
24
0.001
35
C
60
H
24
0.001
36
C
60
H
24
0.238
37
C
60
H
24
0.000
38
C
60
H
24
0.000
39
C
60
H
24
0.001
40
C
60
H
24
0.000
41
C
60
H
24
0.001
42
C
60
H
24
0.000
43
C
60
H
24
0.001
44
C
60
H
24
0.001
45
C
60
H
24
0.000
46
C
60
H
24
0.002
47
C
60
H
24
0.000
48
C
60
H
24
0.001
49
C
60
H
24
0.001
50
C
60
H
24
5.292
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