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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 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
Formula
✕
Energy
✕
Number of atoms
✕
In
30
Mg
2
O
48
-446.943
80
In
30
Mg
2
O
48
-446.919
80
In
30
Mg
2
O
48
-446.964
80
In
30
Mg
2
O
48
-446.887
80
In
30
Mg
2
O
48
-446.930
80
In
30
Mg
2
O
48
-446.907
80
In
30
Mg
2
O
48
-446.952
80
In
30
Mg
2
O
48
-446.914
80
In
30
Mg
2
O
48
-446.951
80
In
30
Mg
2
O
48
-446.933
80
In
30
Mg
2
O
48
-446.888
80
In
30
Mg
2
O
48
-446.981
80
In
30
Mg
2
O
48
-446.913
80
In
30
Mg
2
O
48
-446.940
80
In
30
Mg
2
O
48
-446.984
80
In
30
Mg
2
O
48
-447.053
80
In
30
Mg
2
O
48
-447.012
80
In
30
Mg
2
O
48
-447.070
80
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