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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
26
C
60
H
18
-593.061
27
C
60
H
18
-599.861
28
C
60
H
18
-593.067
29
C
60
H
18
-595.788
30
C
60
H
18
-596.856
31
C
60
H
18
-599.917
32
C
60
H
18
-600.810
33
C
60
H
18
-595.218
34
C
60
H
18
-595.215
35
C
60
H
18
-596.684
36
C
60
H
18
-597.017
37
C
60
H
18
-596.466
38
C
60
H
18
-593.190
39
C
60
H
18
325.625
40
C
60
H
18
-593.937
41
C
60
H
18
-594.638
42
C
60
H
18
-594.826
43
C
60
H
18
-597.430
44
C
60
H
18
-597.898
45
C
60
H
18
-598.737
46
C
60
H
18
-107.098
47
C
60
H
18
-596.914
48
C
60
H
18
-593.312
49
C
60
H
18
-595.887
50
C
60
H
18
-598.481
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