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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)
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
✕
Maximum force
✕
26
C
60
H
18
-593.061
0.495
27
C
60
H
18
-599.861
1.020
28
C
60
H
18
-593.067
0.251
29
C
60
H
18
-595.788
0.008
30
C
60
H
18
-596.856
0.929
31
C
60
H
18
-599.917
0.916
32
C
60
H
18
-600.810
0.447
33
C
60
H
18
-595.218
0.471
34
C
60
H
18
-595.215
1.207
35
C
60
H
18
-596.684
0.274
36
C
60
H
18
-597.017
0.007
37
C
60
H
18
-596.466
0.082
38
C
60
H
18
-593.190
0.010
39
C
60
H
18
325.625
262.047
40
C
60
H
18
-593.937
0.725
41
C
60
H
18
-594.638
0.596
42
C
60
H
18
-594.826
1.189
43
C
60
H
18
-597.430
0.009
44
C
60
H
18
-597.898
0.694
45
C
60
H
18
-598.737
0.992
46
C
60
H
18
-107.098
109.571
47
C
60
H
18
-596.914
0.009
48
C
60
H
18
-593.312
0.245
49
C
60
H
18
-595.887
0.009
50
C
60
H
18
-598.481
0.008
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