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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 26-50 out of 594
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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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Volume
✕
Maximum force
✕
26
C
60
H
18
mse-gucc
7138.644
0.495
27
C
60
H
18
mse-gucc
4702.343
1.020
28
C
60
H
18
mse-gucc
7048.224
0.251
29
C
60
H
18
mse-gucc
8000.000
0.008
30
C
60
H
18
mse-gucc
3652.722
0.929
31
C
60
H
18
mse-gucc
5326.678
0.916
32
C
60
H
18
mse-gucc
4443.251
0.447
33
C
60
H
18
mse-gucc
6932.989
0.471
34
C
60
H
18
mse-gucc
4771.670
1.207
35
C
60
H
18
mse-gucc
6294.058
0.274
36
C
60
H
18
mse-gucc
8000.000
0.007
37
C
60
H
18
mse-gucc
7565.245
0.082
38
C
60
H
18
mse-gucc
8000.000
0.010
39
C
60
H
18
mse-gucc
1997.865
262.047
40
C
60
H
18
mse-gucc
3863.799
0.725
41
C
60
H
18
mse-gucc
5219.566
0.596
42
C
60
H
18
mse-gucc
4791.026
1.189
43
C
60
H
18
mse-gucc
8000.000
0.009
44
C
60
H
18
mse-gucc
4573.035
0.694
45
C
60
H
18
mse-gucc
4577.814
0.992
46
C
60
H
18
mse-gucc
861.805
109.571
47
C
60
H
18
mse-gucc
8000.000
0.009
48
C
60
H
18
mse-gucc
7059.802
0.245
49
C
60
H
18
mse-gucc
8000.000
0.009
50
C
60
H
18
mse-gucc
8000.000
0.008
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