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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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Maximum force
✕
Age
✕
1
In
30
Mg
2
O
48
0.043
5y
2
In
30
Mg
2
O
48
0.031
5y
3
In
30
Mg
2
O
48
0.050
5y
4
In
30
Mg
2
O
48
0.068
5y
5
In
30
Mg
2
O
48
0.044
5y
6
In
30
Mg
2
O
48
0.043
5y
7
In
30
Mg
2
O
48
0.039
5y
8
In
30
Mg
2
O
48
0.050
5y
9
In
30
Mg
2
O
48
0.045
5y
10
In
30
Mg
2
O
48
0.108
5y
11
In
30
Mg
2
O
48
0.064
5y
12
In
30
Mg
2
O
48
0.086
5y
13
In
30
Mg
2
O
48
0.119
5y
14
In
30
Mg
2
O
48
0.084
5y
15
In
30
Mg
2
O
48
0.074
5y
16
In
30
Mg
2
O
48
0.052
5y
17
In
30
Mg
2
O
48
0.043
5y
18
In
30
Mg
2
O
48
0.074
5y
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