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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 1-10 out of 127
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Time since creation (age)
ASE-calculator name (calculator)
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
10
25
50
100
200
Formula
✕
Number of atoms
✕
Maximum force
✕
Mass
✕
Charge
✕
C
60
H
24
84
0.074
744.852
0.000
C
60
H
24
84
0.411
744.852
0.000
C
60
H
24
84
0.940
744.852
0.000
C
60
H
24
84
0.807
744.852
0.000
C
60
H
24
84
0.273
744.852
0.000
C
60
H
24
84
0.991
744.852
0.000
C
60
H
24
84
0.497
744.852
0.000
C
60
H
24
84
10.605
744.852
0.000
C
60
H
24
84
0.029
744.852
0.000
C
60
H
24
84
0.805
744.852
0.000
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