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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)
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
✕
Calculator
✕
1
In
30
Mg
2
O
48
-446.943
unknown
2
In
30
Mg
2
O
48
-446.919
unknown
3
In
30
Mg
2
O
48
-446.964
unknown
4
In
30
Mg
2
O
48
-446.887
unknown
5
In
30
Mg
2
O
48
-446.930
unknown
6
In
30
Mg
2
O
48
-446.907
unknown
7
In
30
Mg
2
O
48
-446.952
unknown
8
In
30
Mg
2
O
48
-446.914
unknown
9
In
30
Mg
2
O
48
-446.951
unknown
10
In
30
Mg
2
O
48
-446.933
unknown
11
In
30
Mg
2
O
48
-446.888
unknown
12
In
30
Mg
2
O
48
-446.981
unknown
13
In
30
Mg
2
O
48
-446.913
unknown
14
In
30
Mg
2
O
48
-446.940
unknown
15
In
30
Mg
2
O
48
-446.984
unknown
16
In
30
Mg
2
O
48
-447.053
unknown
17
In
30
Mg
2
O
48
-447.012
unknown
18
In
30
Mg
2
O
48
-447.070
unknown
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