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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 127
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
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
✕
Energy
✕
Age
✕
1
In
30
Mg
2
O
48
-446.943
6y
2
In
30
Mg
2
O
48
-446.919
6y
3
In
30
Mg
2
O
48
-446.964
6y
4
In
30
Mg
2
O
48
-446.887
6y
5
In
30
Mg
2
O
48
-446.930
6y
6
In
30
Mg
2
O
48
-446.907
6y
7
In
30
Mg
2
O
48
-446.952
6y
8
In
30
Mg
2
O
48
-446.914
6y
9
In
30
Mg
2
O
48
-446.951
6y
10
In
30
Mg
2
O
48
-446.933
6y
11
In
30
Mg
2
O
48
-446.888
6y
12
In
30
Mg
2
O
48
-446.981
6y
13
In
30
Mg
2
O
48
-446.913
6y
14
In
30
Mg
2
O
48
-446.940
6y
15
In
30
Mg
2
O
48
-446.984
6y
16
In
30
Mg
2
O
48
-447.053
6y
17
In
30
Mg
2
O
48
-447.012
6y
18
In
30
Mg
2
O
48
-447.070
6y
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