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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 31-40 out of 127
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Time since creation (age)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 10
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Formula
✕
Number of atoms
✕
Maximum force
✕
Mass
✕
Charge
✕
Calculator
✕
C
60
H
24
84
0.575
744.852
0.000
vasp
C
60
H
24
84
0.892
744.852
0.000
vasp
C
60
H
24
84
0.010
744.852
0.000
vasp
C
60
H
24
84
0.560
744.852
0.000
vasp
C
60
H
24
84
0.978
744.852
0.000
vasp
C
60
H
24
84
14.719
744.852
0.000
vasp
C
60
H
24
84
0.234
744.852
0.000
vasp
C
60
H
24
84
0.170
744.852
0.000
vasp
C
60
H
24
84
0.365
744.852
0.000
vasp
C
60
H
24
84
0.008
744.852
0.000
vasp
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