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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)
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
Energy
✕
Number of atoms
✕
1
In
30
Mg
2
O
48
-446.943
80
2
In
30
Mg
2
O
48
-446.919
80
3
In
30
Mg
2
O
48
-446.964
80
4
In
30
Mg
2
O
48
-446.887
80
5
In
30
Mg
2
O
48
-446.930
80
6
In
30
Mg
2
O
48
-446.907
80
7
In
30
Mg
2
O
48
-446.952
80
8
In
30
Mg
2
O
48
-446.914
80
9
In
30
Mg
2
O
48
-446.951
80
10
In
30
Mg
2
O
48
-446.933
80
11
In
30
Mg
2
O
48
-446.888
80
12
In
30
Mg
2
O
48
-446.981
80
13
In
30
Mg
2
O
48
-446.913
80
14
In
30
Mg
2
O
48
-446.940
80
15
In
30
Mg
2
O
48
-446.984
80
16
In
30
Mg
2
O
48
-447.053
80
17
In
30
Mg
2
O
48
-447.012
80
18
In
30
Mg
2
O
48
-447.070
80
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