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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 26-50 out of 414
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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
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
26
C
60
H
24
4647.561
27
C
60
H
24
3336.302
28
C
60
H
24
8000.000
29
C
60
H
24
8000.000
30
C
60
H
24
662.867
31
C
60
H
24
4965.938
32
C
60
H
24
5231.929
33
C
60
H
24
8000.000
34
C
60
H
24
4371.168
35
C
60
H
24
4247.095
36
C
60
H
24
1655.683
37
C
60
H
24
6986.559
38
C
60
H
24
7770.714
39
C
60
H
24
4210.023
40
C
60
H
24
8000.000
41
C
60
H
24
4162.465
42
C
60
H
24
3745.303
43
C
60
H
24
3592.390
44
C
60
H
24
4118.665
45
C
60
H
24
3946.720
46
C
60
H
24
4850.009
47
C
60
H
24
6482.213
48
C
60
H
24
3975.722
49
C
60
H
24
4696.382
50
C
60
H
24
372.574
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