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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 1-25 out of 414
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VASP file
last_column file
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Time since creation (age)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Formula
✕
Maximum force
✕
Username
✕
perms_num
✕
Calculator
✕
Charge
✕
1
C
60
H
24
0.074
mse-gucc
1
vasp
0.000
2
C
60
H
24
0.411
mse-gucc
1
vasp
0.000
3
C
60
H
24
0.940
mse-gucc
1
vasp
0.000
4
C
60
H
24
0.807
mse-gucc
1
vasp
0.000
5
C
60
H
24
0.273
mse-gucc
1
vasp
0.000
6
C
60
H
24
0.991
mse-gucc
2
vasp
0.000
7
C
60
H
24
0.497
mse-gucc
1
vasp
0.000
8
C
60
H
24
10.605
mse-gucc
2
vasp
0.000
9
C
60
H
24
0.029
mse-gucc
4
vasp
0.000
10
C
60
H
24
0.805
mse-gucc
2
vasp
0.000
11
C
60
H
24
0.009
mse-gucc
1
vasp
0.000
12
C
60
H
24
0.099
mse-gucc
2
vasp
0.000
13
C
60
H
24
0.787
mse-gucc
2
vasp
0.000
14
C
60
H
24
0.581
mse-gucc
2
vasp
0.000
15
C
60
H
24
0.420
mse-gucc
2
vasp
0.000
16
C
60
H
24
14.369
mse-gucc
2
vasp
0.000
17
C
60
H
24
0.564
mse-gucc
2
vasp
0.000
18
C
60
H
24
0.009
mse-gucc
1
vasp
0.000
19
C
60
H
24
10.655
mse-gucc
2
vasp
0.000
20
C
60
H
24
0.552
mse-gucc
2
vasp
0.000
21
C
60
H
24
0.764
mse-gucc
1
vasp
0.000
22
C
60
H
24
0.290
mse-gucc
2
vasp
0.000
23
C
60
H
24
0.473
mse-gucc
2
vasp
0.000
24
C
60
H
24
0.268
mse-gucc
1
vasp
0.000
25
C
60
H
24
0.669
mse-gucc
2
vasp
0.000
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