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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 26-31 out of 31
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum force
✕
Mass
✕
Maximum stress
✕
Formula
✕
Age
✕
26
0.495
738.804
0.000
C
60
H
18
58M
27
1.020
738.804
0.002
C
60
H
18
58M
28
0.251
738.804
0.000
C
60
H
18
58M
29
0.008
738.804
0.000
C
60
H
18
58M
30
0.929
738.804
0.004
C
60
H
18
58M
31
0.916
738.804
0.001
C
60
H
18
58M
32
0.447
738.804
0.002
C
60
H
18
58M
33
0.471
738.804
0.000
C
60
H
18
58M
34
1.207
738.804
0.002
C
60
H
18
58M
35
0.274
738.804
0.000
C
60
H
18
58M
36
0.007
738.804
0.000
C
60
H
18
58M
37
0.082
738.804
0.000
C
60
H
18
58M
38
0.010
738.804
0.000
C
60
H
18
58M
39
262.047
738.804
0.966
C
60
H
18
58M
40
0.725
738.804
0.000
C
60
H
18
58M
41
0.596
738.804
0.002
C
60
H
18
58M
42
1.189
738.804
0.005
C
60
H
18
58M
43
0.009
738.804
0.000
C
60
H
18
58M
44
0.694
738.804
0.002
C
60
H
18
58M
45
0.992
738.804
0.001
C
60
H
18
58M
46
109.571
738.804
1.892
C
60
H
18
58M
47
0.009
738.804
0.000
C
60
H
18
58M
48
0.245
738.804
0.000
C
60
H
18
58M
49
0.009
738.804
0.000
C
60
H
18
58M
50
0.008
738.804
0.000
C
60
H
18
58M
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