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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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
1
C
60
H
24
0.074
7652.244
2
C
60
H
24
0.411
5086.352
3
C
60
H
24
0.940
5099.068
4
C
60
H
24
0.807
4496.830
5
C
60
H
24
0.273
7807.719
6
C
60
H
24
0.991
4132.325
7
C
60
H
24
0.497
6310.179
8
C
60
H
24
10.605
1365.100
9
C
60
H
24
0.029
7815.418
10
C
60
H
24
0.805
5994.587
11
C
60
H
24
0.009
8000.000
12
C
60
H
24
0.099
7380.108
13
C
60
H
24
0.787
4421.837
14
C
60
H
24
0.581
5343.978
15
C
60
H
24
0.420
5115.069
16
C
60
H
24
14.369
1456.903
17
C
60
H
24
0.564
6363.060
18
C
60
H
24
0.009
8000.000
19
C
60
H
24
10.655
1435.733
20
C
60
H
24
0.552
4242.784
21
C
60
H
24
0.764
4819.303
22
C
60
H
24
0.290
7132.046
23
C
60
H
24
0.473
4067.095
24
C
60
H
24
0.268
7466.286
25
C
60
H
24
0.669
6167.320
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