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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)
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
✕
Charge
✕
Volume
✕
1
C
60
H
24
0.074
0.000
7652.244
2
C
60
H
24
0.411
0.000
5086.352
3
C
60
H
24
0.940
0.000
5099.068
4
C
60
H
24
0.807
0.000
4496.830
5
C
60
H
24
0.273
0.000
7807.719
6
C
60
H
24
0.991
0.000
4132.325
7
C
60
H
24
0.497
0.000
6310.179
8
C
60
H
24
10.605
0.000
1365.100
9
C
60
H
24
0.029
0.000
7815.418
10
C
60
H
24
0.805
0.000
5994.587
11
C
60
H
24
0.009
0.000
8000.000
12
C
60
H
24
0.099
0.000
7380.108
13
C
60
H
24
0.787
0.000
4421.837
14
C
60
H
24
0.581
0.000
5343.978
15
C
60
H
24
0.420
0.000
5115.069
16
C
60
H
24
14.369
0.000
1456.903
17
C
60
H
24
0.564
0.000
6363.060
18
C
60
H
24
0.009
0.000
8000.000
19
C
60
H
24
10.655
0.000
1435.733
20
C
60
H
24
0.552
0.000
4242.784
21
C
60
H
24
0.764
0.000
4819.303
22
C
60
H
24
0.290
0.000
7132.046
23
C
60
H
24
0.473
0.000
4067.095
24
C
60
H
24
0.268
0.000
7466.286
25
C
60
H
24
0.669
0.000
6167.320
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