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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Uniqe row ID (id)
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
Formula
✕
Maximum force
✕
Username
✕
C
60
H
18
0.010
mse-gucc
C
60
H
18
0.103
mse-gucc
C
60
H
18
0.514
mse-gucc
C
60
H
18
0.010
mse-gucc
C
60
H
18
0.777
mse-gucc
C
60
H
18
0.842
mse-gucc
C
60
H
18
0.043
mse-gucc
C
60
H
18
0.877
mse-gucc
C
60
H
18
0.009
mse-gucc
C
60
H
18
0.692
mse-gucc
C
60
H
18
0.295
mse-gucc
C
60
H
18
2.070
mse-gucc
C
60
H
18
0.668
mse-gucc
C
60
H
18
1.121
mse-gucc
C
60
H
18
0.866
mse-gucc
C
60
H
18
0.389
mse-gucc
C
60
H
18
0.062
mse-gucc
C
60
H
18
0.009
mse-gucc
C
60
H
18
0.008
mse-gucc
C
60
H
18
0.010
mse-gucc
C
60
H
18
1.042
mse-gucc
C
60
H
18
0.009
mse-gucc
C
60
H
18
0.008
mse-gucc
C
60
H
18
0.579
mse-gucc
C
60
H
18
0.010
mse-gucc
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