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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 1-50 out of 414
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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)
Volume of unit cell (volume)
Rows: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
1
C
60
H
24
0.074
2
C
60
H
24
0.411
3
C
60
H
24
0.940
4
C
60
H
24
0.807
5
C
60
H
24
0.273
6
C
60
H
24
0.991
7
C
60
H
24
0.497
8
C
60
H
24
10.605
9
C
60
H
24
0.029
10
C
60
H
24
0.805
11
C
60
H
24
0.009
12
C
60
H
24
0.099
13
C
60
H
24
0.787
14
C
60
H
24
0.581
15
C
60
H
24
0.420
16
C
60
H
24
14.369
17
C
60
H
24
0.564
18
C
60
H
24
0.009
19
C
60
H
24
10.655
20
C
60
H
24
0.552
21
C
60
H
24
0.764
22
C
60
H
24
0.290
23
C
60
H
24
0.473
24
C
60
H
24
0.268
25
C
60
H
24
0.669
26
C
60
H
24
1.485
27
C
60
H
24
1.470
28
C
60
H
24
0.009
29
C
60
H
24
0.006
30
C
60
H
24
38.633
31
C
60
H
24
0.575
32
C
60
H
24
0.892
33
C
60
H
24
0.010
34
C
60
H
24
0.560
35
C
60
H
24
0.978
36
C
60
H
24
14.719
37
C
60
H
24
0.234
38
C
60
H
24
0.170
39
C
60
H
24
0.365
40
C
60
H
24
0.008
41
C
60
H
24
0.342
42
C
60
H
24
1.033
43
C
60
H
24
0.429
44
C
60
H
24
0.554
45
C
60
H
24
0.830
46
C
60
H
24
1.270
47
C
60
H
24
1.014
48
C
60
H
24
0.726
49
C
60
H
24
1.096
50
C
60
H
24
952.982
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