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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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ASE-calculator name (calculator)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
Formula
✕
Number of atoms
✕
perms_num
✕
Username
✕
Age
✕
Maximum force
✕
Charge
✕
Volume
✕
C
60
H
18
78
1
mse-gucc
53M
0.010
0.000
8000.000
C
60
H
18
78
1
mse-gucc
53M
0.103
0.000
7502.572
C
60
H
18
78
1
mse-gucc
53M
0.514
0.000
4843.699
C
60
H
18
78
1
mse-gucc
53M
0.010
0.000
8000.000
C
60
H
18
78
1
mse-gucc
53M
0.777
0.000
4901.317
C
60
H
18
78
1
mse-gucc
53M
0.842
0.000
3491.818
C
60
H
18
78
1
mse-gucc
53M
0.043
0.000
7583.240
C
60
H
18
78
1
mse-gucc
53M
0.877
0.000
4326.471
C
60
H
18
78
2
mse-gucc
53M
0.009
0.000
8000.000
C
60
H
18
78
2
mse-gucc
53M
0.692
0.000
3306.728
C
60
H
18
78
1
mse-gucc
53M
0.295
0.000
3208.464
C
60
H
18
78
1
mse-gucc
53M
2.070
0.000
4843.897
C
60
H
18
78
1
mse-gucc
53M
0.668
0.000
4350.536
C
60
H
18
78
1
mse-gucc
53M
1.121
0.000
4919.381
C
60
H
18
78
1
mse-gucc
53M
0.866
0.000
5597.694
C
60
H
18
78
1
mse-gucc
53M
0.389
0.000
4564.732
C
60
H
18
78
2
mse-gucc
53M
0.062
0.000
7498.766
C
60
H
18
78
2
mse-gucc
53M
0.009
0.000
8000.000
C
60
H
18
78
1
mse-gucc
53M
0.008
0.000
8000.000
C
60
H
18
78
1
mse-gucc
53M
0.010
0.000
8000.000
C
60
H
18
78
1
mse-gucc
53M
1.042
0.000
5184.820
C
60
H
18
78
1
mse-gucc
53M
0.009
0.000
8000.000
C
60
H
18
78
1
mse-gucc
53M
0.008
0.000
8000.000
C
60
H
18
78
2
mse-gucc
53M
0.579
0.000
4740.028
C
60
H
18
78
1
mse-gucc
53M
0.010
0.000
8000.000
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