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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)
Total energy (energy)
Maximum force (fmax)
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)
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
Volume
✕
C
60
H
18
0.000
8000.000
C
60
H
18
0.000
7502.572
C
60
H
18
0.000
4843.699
C
60
H
18
0.000
8000.000
C
60
H
18
0.000
4901.317
C
60
H
18
0.000
3491.818
C
60
H
18
0.000
7583.240
C
60
H
18
0.000
4326.471
C
60
H
18
0.000
8000.000
C
60
H
18
0.000
3306.728
C
60
H
18
0.000
3208.464
C
60
H
18
0.000
4843.897
C
60
H
18
0.000
4350.536
C
60
H
18
0.000
4919.381
C
60
H
18
0.000
5597.694
C
60
H
18
0.000
4564.732
C
60
H
18
0.000
7498.766
C
60
H
18
0.000
8000.000
C
60
H
18
0.000
8000.000
C
60
H
18
0.000
8000.000
C
60
H
18
0.000
5184.820
C
60
H
18
0.000
8000.000
C
60
H
18
0.000
8000.000
C
60
H
18
0.000
4740.028
C
60
H
18
0.000
8000.000
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