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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 594
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
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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ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
1
In
30
Mg
2
O
48
0.043
unknown
2
In
30
Mg
2
O
48
0.031
unknown
3
In
30
Mg
2
O
48
0.050
unknown
4
In
30
Mg
2
O
48
0.068
unknown
5
In
30
Mg
2
O
48
0.044
unknown
6
In
30
Mg
2
O
48
0.043
unknown
7
In
30
Mg
2
O
48
0.039
unknown
8
In
30
Mg
2
O
48
0.050
unknown
9
In
30
Mg
2
O
48
0.045
unknown
10
In
30
Mg
2
O
48
0.108
unknown
11
In
30
Mg
2
O
48
0.064
unknown
12
In
30
Mg
2
O
48
0.086
unknown
13
In
30
Mg
2
O
48
0.119
unknown
14
In
30
Mg
2
O
48
0.084
unknown
15
In
30
Mg
2
O
48
0.074
unknown
16
In
30
Mg
2
O
48
0.052
unknown
17
In
30
Mg
2
O
48
0.043
unknown
18
In
30
Mg
2
O
48
0.074
unknown
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