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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 26-8 out of 8
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
Username
✕
26
C
60
H
24
1.485
vasp
mse-gucc
27
C
60
H
24
1.470
vasp
mse-gucc
28
C
60
H
24
0.009
vasp
mse-gucc
29
C
60
H
24
0.006
vasp
mse-gucc
30
C
60
H
24
38.633
vasp
mse-gucc
31
C
60
H
24
0.575
vasp
mse-gucc
32
C
60
H
24
0.892
vasp
mse-gucc
33
C
60
H
24
0.010
vasp
mse-gucc
34
C
60
H
24
0.560
vasp
mse-gucc
35
C
60
H
24
0.978
vasp
mse-gucc
36
C
60
H
24
14.719
vasp
mse-gucc
37
C
60
H
24
0.234
vasp
mse-gucc
38
C
60
H
24
0.170
vasp
mse-gucc
39
C
60
H
24
0.365
vasp
mse-gucc
40
C
60
H
24
0.008
vasp
mse-gucc
41
C
60
H
24
0.342
vasp
mse-gucc
42
C
60
H
24
1.033
vasp
mse-gucc
43
C
60
H
24
0.429
vasp
mse-gucc
44
C
60
H
24
0.554
vasp
mse-gucc
45
C
60
H
24
0.830
vasp
mse-gucc
46
C
60
H
24
1.270
vasp
mse-gucc
47
C
60
H
24
1.014
vasp
mse-gucc
48
C
60
H
24
0.726
vasp
mse-gucc
49
C
60
H
24
1.096
vasp
mse-gucc
50
C
60
H
24
952.982
vasp
mse-gucc
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