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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
✕
Username
✕
Volume
✕
C
60
H
18
mse-gucc
8000.000
C
60
H
18
mse-gucc
7502.572
C
60
H
18
mse-gucc
4843.699
C
60
H
18
mse-gucc
8000.000
C
60
H
18
mse-gucc
4901.317
C
60
H
18
mse-gucc
3491.818
C
60
H
18
mse-gucc
7583.240
C
60
H
18
mse-gucc
4326.471
C
60
H
18
mse-gucc
8000.000
C
60
H
18
mse-gucc
3306.728
C
60
H
18
mse-gucc
3208.464
C
60
H
18
mse-gucc
4843.897
C
60
H
18
mse-gucc
4350.536
C
60
H
18
mse-gucc
4919.381
C
60
H
18
mse-gucc
5597.694
C
60
H
18
mse-gucc
4564.732
C
60
H
18
mse-gucc
7498.766
C
60
H
18
mse-gucc
8000.000
C
60
H
18
mse-gucc
8000.000
C
60
H
18
mse-gucc
8000.000
C
60
H
18
mse-gucc
5184.820
C
60
H
18
mse-gucc
8000.000
C
60
H
18
mse-gucc
8000.000
C
60
H
18
mse-gucc
4740.028
C
60
H
18
mse-gucc
8000.000
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