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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)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Volume
✕
Mass
✕
In
30
Mg
2
O
48
1093.981
4261.102
In
30
Mg
2
O
48
1094.439
4261.102
In
30
Mg
2
O
48
1093.377
4261.102
In
30
Mg
2
O
48
1095.676
4261.102
In
30
Mg
2
O
48
1094.175
4261.102
In
30
Mg
2
O
48
1094.384
4261.102
In
30
Mg
2
O
48
1093.778
4261.102
In
30
Mg
2
O
48
1094.332
4261.102
In
30
Mg
2
O
48
1094.034
4261.102
In
30
Mg
2
O
48
1094.303
4261.102
In
30
Mg
2
O
48
1095.212
4261.102
In
30
Mg
2
O
48
1093.835
4261.102
In
30
Mg
2
O
48
1095.642
4261.102
In
30
Mg
2
O
48
1095.350
4261.102
In
30
Mg
2
O
48
1093.720
4261.102
In
30
Mg
2
O
48
1095.386
4261.102
In
30
Mg
2
O
48
1093.543
4261.102
In
30
Mg
2
O
48
1094.507
4261.102
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