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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)
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
50
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200
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ID
✕
Formula
✕
Username
✕
1
C
60
H
24
mse-gucc
2
C
60
H
24
mse-gucc
3
C
60
H
24
mse-gucc
4
C
60
H
24
mse-gucc
5
C
60
H
24
mse-gucc
6
C
60
H
24
mse-gucc
7
C
60
H
24
mse-gucc
8
C
60
H
24
mse-gucc
9
C
60
H
24
mse-gucc
10
C
60
H
24
mse-gucc
11
C
60
H
24
mse-gucc
12
C
60
H
24
mse-gucc
13
C
60
H
24
mse-gucc
14
C
60
H
24
mse-gucc
15
C
60
H
24
mse-gucc
16
C
60
H
24
mse-gucc
17
C
60
H
24
mse-gucc
18
C
60
H
24
mse-gucc
19
C
60
H
24
mse-gucc
20
C
60
H
24
mse-gucc
21
C
60
H
24
mse-gucc
22
C
60
H
24
mse-gucc
23
C
60
H
24
mse-gucc
24
C
60
H
24
mse-gucc
25
C
60
H
24
mse-gucc
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