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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 126-150 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
4318.091
mse-gucc
C
60
H
18
6644.899
mse-gucc
C
60
H
18
4390.299
mse-gucc
C
60
H
18
3693.199
mse-gucc
C
60
H
18
3589.963
mse-gucc
C
60
H
18
4199.204
mse-gucc
C
60
H
18
3932.583
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
5678.330
mse-gucc
C
60
H
18
6807.479
mse-gucc
C
60
H
18
4300.008
mse-gucc
C
60
H
18
5083.044
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
5003.219
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
5189.686
mse-gucc
C
60
H
18
4728.098
mse-gucc
C
60
H
18
6352.521
mse-gucc
C
60
H
18
5131.039
mse-gucc
C
60
H
18
3865.164
mse-gucc
C
60
H
18
5691.049
mse-gucc
C
60
H
18
5399.219
mse-gucc
C
60
H
18
8000.000
mse-gucc
C
60
H
18
5236.911
mse-gucc
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