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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
perms_num
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 401-425 out of 594
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Time since creation (age)
Net charge in unit cell (charge)
Maximum force (fmax)
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
25
50
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200
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ID
✕
Formula
✕
Mass
✕
perms_num
✕
Energy
✕
Calculator
✕
401
C
60
H
18
738.804
1
-590.184
vasp
402
C
60
H
18
738.804
1
-597.112
vasp
403
C
60
H
18
738.804
2
-595.513
vasp
404
C
60
H
18
738.804
2
-586.798
vasp
405
C
60
H
18
738.804
2
-588.764
vasp
406
C
60
H
18
738.804
1
-596.461
vasp
407
C
60
H
18
738.804
1
-591.047
vasp
408
C
60
H
18
738.804
2
-590.071
vasp
409
C
60
H
18
738.804
2
-595.205
vasp
410
C
60
H
18
738.804
2
-594.495
vasp
411
C
60
H
18
738.804
1
-596.273
vasp
412
C
60
H
18
738.804
2
-596.171
vasp
413
C
60
H
18
738.804
2
-598.488
vasp
414
C
60
H
18
738.804
4
-594.418
vasp
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