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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 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
Maximum force
✕
Maximum stress
✕
Mass
✕
C
60
H
24
0.000
0.074
0.000
744.852
C
60
H
24
0.000
0.411
0.000
744.852
C
60
H
24
0.000
0.940
0.000
744.852
C
60
H
24
0.000
0.807
0.001
744.852
C
60
H
24
0.000
0.273
0.000
744.852
C
60
H
24
0.000
0.991
0.004
744.852
C
60
H
24
0.000
0.497
0.000
744.852
C
60
H
24
0.000
10.605
0.304
744.852
C
60
H
24
0.000
0.029
0.000
744.852
C
60
H
24
0.000
0.805
0.000
744.852
C
60
H
24
0.000
0.009
0.000
744.852
C
60
H
24
0.000
0.099
0.000
744.852
C
60
H
24
0.000
0.787
0.001
744.852
C
60
H
24
0.000
0.581
0.003
744.852
C
60
H
24
0.000
0.420
0.001
744.852
C
60
H
24
0.000
14.369
0.266
744.852
C
60
H
24
0.000
0.564
0.001
744.852
C
60
H
24
0.000
0.009
0.000
744.852
C
60
H
24
0.000
10.655
0.279
744.852
C
60
H
24
0.000
0.552
0.000
744.852
C
60
H
24
0.000
0.764
0.000
744.852
C
60
H
24
0.000
0.290
0.000
744.852
C
60
H
24
0.000
0.473
0.002
744.852
C
60
H
24
0.000
0.268
0.000
744.852
C
60
H
24
0.000
0.669
0.001
744.852
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