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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)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
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200
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ID
✕
Formula
✕
Calculator
✕
Username
✕
1
C
60
H
18
vasp
mse-gucc
2
C
60
H
18
vasp
mse-gucc
3
C
60
H
18
vasp
mse-gucc
4
C
60
H
18
vasp
mse-gucc
5
C
60
H
18
vasp
mse-gucc
6
C
60
H
18
vasp
mse-gucc
7
C
60
H
18
vasp
mse-gucc
8
C
60
H
18
vasp
mse-gucc
9
C
60
H
18
vasp
mse-gucc
10
C
60
H
18
vasp
mse-gucc
11
C
60
H
18
vasp
mse-gucc
12
C
60
H
18
vasp
mse-gucc
13
C
60
H
18
vasp
mse-gucc
14
C
60
H
18
vasp
mse-gucc
15
C
60
H
18
vasp
mse-gucc
16
C
60
H
18
vasp
mse-gucc
17
C
60
H
18
vasp
mse-gucc
18
C
60
H
18
vasp
mse-gucc
19
C
60
H
18
vasp
mse-gucc
20
C
60
H
18
vasp
mse-gucc
21
C
60
H
18
vasp
mse-gucc
22
C
60
H
18
vasp
mse-gucc
23
C
60
H
18
vasp
mse-gucc
24
C
60
H
18
vasp
mse-gucc
25
C
60
H
18
vasp
mse-gucc
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