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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 1-18 out of 18
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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
↓
ID
✕
Formula
✕
Maximum stress
✕
Age
✕
1
In
30
Mg
2
O
48
0.001
5y
2
In
30
Mg
2
O
48
0.001
5y
3
In
30
Mg
2
O
48
0.002
5y
4
In
30
Mg
2
O
48
0.000
5y
5
In
30
Mg
2
O
48
0.001
5y
6
In
30
Mg
2
O
48
0.001
5y
7
In
30
Mg
2
O
48
0.002
5y
8
In
30
Mg
2
O
48
0.001
5y
9
In
30
Mg
2
O
48
0.001
5y
10
In
30
Mg
2
O
48
0.001
5y
11
In
30
Mg
2
O
48
0.000
5y
12
In
30
Mg
2
O
48
0.001
5y
13
In
30
Mg
2
O
48
0.000
5y
14
In
30
Mg
2
O
48
0.000
5y
15
In
30
Mg
2
O
48
0.001
5y
16
In
30
Mg
2
O
48
0.001
5y
17
In
30
Mg
2
O
48
0.001
5y
18
In
30
Mg
2
O
48
0.000
5y
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