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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 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
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ID
✕
Energy
✕
Mass
✕
1
-446.943
17285.869
2
-446.919
17285.869
3
-446.964
17285.869
4
-446.887
17285.869
5
-446.930
17285.869
6
-446.907
17285.869
7
-446.952
17285.869
8
-446.914
17285.869
9
-446.951
17285.869
10
-446.933
17285.869
11
-446.888
17285.869
12
-446.981
17285.869
13
-446.913
17285.869
14
-446.940
17285.869
15
-446.984
17285.869
16
-447.053
17285.869
17
-447.012
17285.869
18
-447.070
17285.869
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