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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)
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
50
100
200
Formula
✕
Maximum force
✕
Number of atoms
✕
Energy
✕
In
30
Mg
2
O
48
0.043
80
-446.943
In
30
Mg
2
O
48
0.031
80
-446.919
In
30
Mg
2
O
48
0.050
80
-446.964
In
30
Mg
2
O
48
0.068
80
-446.887
In
30
Mg
2
O
48
0.044
80
-446.930
In
30
Mg
2
O
48
0.043
80
-446.907
In
30
Mg
2
O
48
0.039
80
-446.952
In
30
Mg
2
O
48
0.050
80
-446.914
In
30
Mg
2
O
48
0.045
80
-446.951
In
30
Mg
2
O
48
0.108
80
-446.933
In
30
Mg
2
O
48
0.064
80
-446.888
In
30
Mg
2
O
48
0.086
80
-446.981
In
30
Mg
2
O
48
0.119
80
-446.913
In
30
Mg
2
O
48
0.084
80
-446.940
In
30
Mg
2
O
48
0.074
80
-446.984
In
30
Mg
2
O
48
0.052
80
-447.053
In
30
Mg
2
O
48
0.043
80
-447.012
In
30
Mg
2
O
48
0.074
80
-447.070
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