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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)
Maximum force (fmax)
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
✕
26
C
60
H
18
mse-gucc
7138.644
27
C
60
H
18
mse-gucc
4702.343
28
C
60
H
18
mse-gucc
7048.224
29
C
60
H
18
mse-gucc
8000.000
30
C
60
H
18
mse-gucc
3652.722
31
C
60
H
18
mse-gucc
5326.678
32
C
60
H
18
mse-gucc
4443.251
33
C
60
H
18
mse-gucc
6932.989
34
C
60
H
18
mse-gucc
4771.670
35
C
60
H
18
mse-gucc
6294.058
36
C
60
H
18
mse-gucc
8000.000
37
C
60
H
18
mse-gucc
7565.245
38
C
60
H
18
mse-gucc
8000.000
39
C
60
H
18
mse-gucc
1997.865
40
C
60
H
18
mse-gucc
3863.799
41
C
60
H
18
mse-gucc
5219.566
42
C
60
H
18
mse-gucc
4791.026
43
C
60
H
18
mse-gucc
8000.000
44
C
60
H
18
mse-gucc
4573.035
45
C
60
H
18
mse-gucc
4577.814
46
C
60
H
18
mse-gucc
861.805
47
C
60
H
18
mse-gucc
8000.000
48
C
60
H
18
mse-gucc
7059.802
49
C
60
H
18
mse-gucc
8000.000
50
C
60
H
18
mse-gucc
8000.000
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