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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
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 1-17 out of 17
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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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum stress
✕
1
B
30
0.001
2
B
36
0.001
3
B
16
0.002
4
B
42
0.001
5
B
48
0.001
6
B
12
0.003
7
B
22
0.001
8
B
22
0.001
9
B
42
0.001
10
B
48
0.001
11
B
54
0.001
12
B
18
0.002
13
B
54
0.001
14
B
60
0.001
15
B
24
0.001
16
B
30
0.001
17
B
36
0.001
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