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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 1-25 out of 517
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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)
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
✕
Number of atoms
✕
1
In
30
Mg
2
O
48
0.001
80
2
In
30
Mg
2
O
48
0.001
80
3
In
30
Mg
2
O
48
0.002
80
4
In
30
Mg
2
O
48
0.000
80
5
In
30
Mg
2
O
48
0.001
80
6
In
30
Mg
2
O
48
0.001
80
7
In
30
Mg
2
O
48
0.002
80
8
In
30
Mg
2
O
48
0.001
80
9
In
30
Mg
2
O
48
0.001
80
10
In
30
Mg
2
O
48
0.001
80
11
In
30
Mg
2
O
48
0.000
80
12
In
30
Mg
2
O
48
0.001
80
13
In
30
Mg
2
O
48
0.000
80
14
In
30
Mg
2
O
48
0.000
80
15
In
30
Mg
2
O
48
0.001
80
16
In
30
Mg
2
O
48
0.001
80
17
In
30
Mg
2
O
48
0.001
80
18
In
30
Mg
2
O
48
0.000
80
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