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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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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)
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
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100
200
Formula
✕
Energy
✕
In
30
Mg
2
O
48
-446.943
In
30
Mg
2
O
48
-446.919
In
30
Mg
2
O
48
-446.964
In
30
Mg
2
O
48
-446.887
In
30
Mg
2
O
48
-446.930
In
30
Mg
2
O
48
-446.907
In
30
Mg
2
O
48
-446.952
In
30
Mg
2
O
48
-446.914
In
30
Mg
2
O
48
-446.951
In
30
Mg
2
O
48
-446.933
In
30
Mg
2
O
48
-446.888
In
30
Mg
2
O
48
-446.981
In
30
Mg
2
O
48
-446.913
In
30
Mg
2
O
48
-446.940
In
30
Mg
2
O
48
-446.984
In
30
Mg
2
O
48
-447.053
In
30
Mg
2
O
48
-447.012
In
30
Mg
2
O
48
-447.070
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