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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)
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
✕
Charge
✕
Volume
✕
26
C
60
H
24
0.000
4647.561
27
C
60
H
24
0.000
3336.302
28
C
60
H
24
0.000
8000.000
29
C
60
H
24
0.000
8000.000
30
C
60
H
24
0.000
662.867
31
C
60
H
24
0.000
4965.938
32
C
60
H
24
0.000
5231.929
33
C
60
H
24
0.000
8000.000
34
C
60
H
24
0.000
4371.168
35
C
60
H
24
0.000
4247.095
36
C
60
H
24
0.000
1655.683
37
C
60
H
24
0.000
6986.559
38
C
60
H
24
0.000
7770.714
39
C
60
H
24
0.000
4210.023
40
C
60
H
24
0.000
8000.000
41
C
60
H
24
0.000
4162.465
42
C
60
H
24
0.000
3745.303
43
C
60
H
24
0.000
3592.390
44
C
60
H
24
0.000
4118.665
45
C
60
H
24
0.000
3946.720
46
C
60
H
24
0.000
4850.009
47
C
60
H
24
0.000
6482.213
48
C
60
H
24
0.000
3975.722
49
C
60
H
24
0.000
4696.382
50
C
60
H
24
0.000
372.574
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