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SAGAR
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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 1-17 out of 17
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Energy
✕
Mass
✕
Age
✕
Maximum stress
✕
-186.489
17285.869
5y
0.001
-224.231
17285.869
5y
0.001
-99.359
17285.869
5y
0.002
-262.002
17285.869
5y
0.001
-299.763
17285.869
5y
0.001
-74.778
17285.869
5y
0.003
-137.168
17285.869
5y
0.001
-136.877
17285.869
5y
0.001
-262.074
17285.869
5y
0.001
-299.820
17285.869
5y
0.001
-337.609
17285.869
5y
0.001
-112.169
17285.869
5y
0.002
-337.635
17285.869
5y
0.001
-375.361
17285.869
5y
0.001
-149.943
17285.869
5y
0.001
-187.661
17285.869
5y
0.001
-225.498
17285.869
5y
0.001
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