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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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ASE-calculator name (calculator)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
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200
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ID
✕
Maximum stress
✕
Energy
✕
Age
✕
Maximum force
✕
Charge
✕
1
0.001
-446.943
5y
0.043
0.000
2
0.001
-446.919
5y
0.031
0.000
3
0.002
-446.964
5y
0.050
0.000
4
0.000
-446.887
5y
0.068
0.000
5
0.001
-446.930
5y
0.044
0.000
6
0.001
-446.907
5y
0.043
0.000
7
0.002
-446.952
5y
0.039
0.000
8
0.001
-446.914
5y
0.050
0.000
9
0.001
-446.951
5y
0.045
0.000
10
0.001
-446.933
5y
0.108
0.000
11
0.000
-446.888
5y
0.064
0.000
12
0.001
-446.981
5y
0.086
0.000
13
0.000
-446.913
5y
0.119
0.000
14
0.000
-446.940
5y
0.084
0.000
15
0.001
-446.984
5y
0.074
0.000
16
0.001
-447.053
5y
0.052
0.000
17
0.001
-447.012
5y
0.043
0.000
18
0.000
-447.070
5y
0.074
0.000
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