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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)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
Maximum stress
✕
Maximum force
✕
Mass
✕
In
30
Mg
2
O
48
0.000
0.001
0.043
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.031
4261.102
In
30
Mg
2
O
48
0.000
0.002
0.050
4261.102
In
30
Mg
2
O
48
0.000
0.000
0.068
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.044
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.043
4261.102
In
30
Mg
2
O
48
0.000
0.002
0.039
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.050
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.045
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.108
4261.102
In
30
Mg
2
O
48
0.000
0.000
0.064
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.086
4261.102
In
30
Mg
2
O
48
0.000
0.000
0.119
4261.102
In
30
Mg
2
O
48
0.000
0.000
0.084
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.074
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.052
4261.102
In
30
Mg
2
O
48
0.000
0.001
0.043
4261.102
In
30
Mg
2
O
48
0.000
0.000
0.074
4261.102
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