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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)
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)
Rows: 25
10
25
50
100
200
Formula
✕
Volume
✕
Username
✕
C
60
H
18
8000.000
mse-gucc
C
60
H
18
7502.572
mse-gucc
C
60
H
18
4843.699
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
4901.317
mse-gucc
C
60
H
18
3491.818
mse-gucc
C
60
H
18
7583.240
mse-gucc
C
60
H
18
4326.471
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
3306.728
mse-gucc
C
60
H
18
3208.464
mse-gucc
C
60
H
18
4843.897
mse-gucc
C
60
H
18
4350.536
mse-gucc
C
60
H
18
4919.381
mse-gucc
C
60
H
18
5597.694
mse-gucc
C
60
H
18
4564.732
mse-gucc
C
60
H
18
7498.766
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
5184.820
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
4740.028
mse-gucc
C
60
H
18
8000.000
mse-gucc
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