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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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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)
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
✕
Username
✕
perms_num
✕
Calculator
✕
1
C
60
H
24
0.074
mse-gucc
1
vasp
2
C
60
H
24
0.411
mse-gucc
1
vasp
3
C
60
H
24
0.940
mse-gucc
1
vasp
4
C
60
H
24
0.807
mse-gucc
1
vasp
5
C
60
H
24
0.273
mse-gucc
1
vasp
6
C
60
H
24
0.991
mse-gucc
2
vasp
7
C
60
H
24
0.497
mse-gucc
1
vasp
8
C
60
H
24
10.605
mse-gucc
2
vasp
9
C
60
H
24
0.029
mse-gucc
4
vasp
10
C
60
H
24
0.805
mse-gucc
2
vasp
11
C
60
H
24
0.009
mse-gucc
1
vasp
12
C
60
H
24
0.099
mse-gucc
2
vasp
13
C
60
H
24
0.787
mse-gucc
2
vasp
14
C
60
H
24
0.581
mse-gucc
2
vasp
15
C
60
H
24
0.420
mse-gucc
2
vasp
16
C
60
H
24
14.369
mse-gucc
2
vasp
17
C
60
H
24
0.564
mse-gucc
2
vasp
18
C
60
H
24
0.009
mse-gucc
1
vasp
19
C
60
H
24
10.655
mse-gucc
2
vasp
20
C
60
H
24
0.552
mse-gucc
2
vasp
21
C
60
H
24
0.764
mse-gucc
1
vasp
22
C
60
H
24
0.290
mse-gucc
2
vasp
23
C
60
H
24
0.473
mse-gucc
2
vasp
24
C
60
H
24
0.268
mse-gucc
1
vasp
25
C
60
H
24
0.669
mse-gucc
2
vasp
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