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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)
Net charge in unit cell (charge)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Volume
✕
Maximum stress
✕
Mass
✕
Maximum force
✕
perms_num
✕
C
60
H
24
7652.244
0.000
744.852
0.074
1
C
60
H
24
5086.352
0.000
744.852
0.411
1
C
60
H
24
5099.068
0.000
744.852
0.940
1
C
60
H
24
4496.830
0.001
744.852
0.807
1
C
60
H
24
7807.719
0.000
744.852
0.273
1
C
60
H
24
4132.325
0.004
744.852
0.991
2
C
60
H
24
6310.179
0.000
744.852
0.497
1
C
60
H
24
1365.100
0.304
744.852
10.605
2
C
60
H
24
7815.418
0.000
744.852
0.029
4
C
60
H
24
5994.587
0.000
744.852
0.805
2
C
60
H
24
8000.000
0.000
744.852
0.009
1
C
60
H
24
7380.108
0.000
744.852
0.099
2
C
60
H
24
4421.837
0.001
744.852
0.787
2
C
60
H
24
5343.978
0.003
744.852
0.581
2
C
60
H
24
5115.069
0.001
744.852
0.420
2
C
60
H
24
1456.903
0.266
744.852
14.369
2
C
60
H
24
6363.060
0.001
744.852
0.564
2
C
60
H
24
8000.000
0.000
744.852
0.009
1
C
60
H
24
1435.733
0.279
744.852
10.655
2
C
60
H
24
4242.784
0.000
744.852
0.552
2
C
60
H
24
4819.303
0.000
744.852
0.764
1
C
60
H
24
7132.046
0.000
744.852
0.290
2
C
60
H
24
4067.095
0.002
744.852
0.473
2
C
60
H
24
7466.286
0.000
744.852
0.268
1
C
60
H
24
6167.320
0.001
744.852
0.669
2
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