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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 414
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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
✕
Age
✕
Volume
✕
1
C
60
H
24
0.074
53M
7652.244
2
C
60
H
24
0.411
53M
5086.352
3
C
60
H
24
0.940
53M
5099.068
4
C
60
H
24
0.807
53M
4496.830
5
C
60
H
24
0.273
53M
7807.719
6
C
60
H
24
0.991
53M
4132.325
7
C
60
H
24
0.497
53M
6310.179
8
C
60
H
24
10.605
53M
1365.100
9
C
60
H
24
0.029
53M
7815.418
10
C
60
H
24
0.805
53M
5994.587
11
C
60
H
24
0.009
53M
8000.000
12
C
60
H
24
0.099
53M
7380.108
13
C
60
H
24
0.787
53M
4421.837
14
C
60
H
24
0.581
53M
5343.978
15
C
60
H
24
0.420
53M
5115.069
16
C
60
H
24
14.369
53M
1456.903
17
C
60
H
24
0.564
53M
6363.060
18
C
60
H
24
0.009
53M
8000.000
19
C
60
H
24
10.655
53M
1435.733
20
C
60
H
24
0.552
53M
4242.784
21
C
60
H
24
0.764
53M
4819.303
22
C
60
H
24
0.290
53M
7132.046
23
C
60
H
24
0.473
53M
4067.095
24
C
60
H
24
0.268
53M
7466.286
25
C
60
H
24
0.669
53M
6167.320
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