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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 26-18 out of 18
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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
✕
Age
✕
Volume
✕
Username
✕
26
C
60
H
18
55M
7138.644
mse-gucc
27
C
60
H
18
55M
4702.343
mse-gucc
28
C
60
H
18
55M
7048.224
mse-gucc
29
C
60
H
18
55M
8000.000
mse-gucc
30
C
60
H
18
55M
3652.722
mse-gucc
31
C
60
H
18
55M
5326.678
mse-gucc
32
C
60
H
18
55M
4443.251
mse-gucc
33
C
60
H
18
55M
6932.989
mse-gucc
34
C
60
H
18
55M
4771.670
mse-gucc
35
C
60
H
18
55M
6294.058
mse-gucc
36
C
60
H
18
55M
8000.000
mse-gucc
37
C
60
H
18
55M
7565.245
mse-gucc
38
C
60
H
18
55M
8000.000
mse-gucc
39
C
60
H
18
55M
1997.865
mse-gucc
40
C
60
H
18
55M
3863.799
mse-gucc
41
C
60
H
18
55M
5219.566
mse-gucc
42
C
60
H
18
55M
4791.026
mse-gucc
43
C
60
H
18
55M
8000.000
mse-gucc
44
C
60
H
18
55M
4573.035
mse-gucc
45
C
60
H
18
55M
4577.814
mse-gucc
46
C
60
H
18
55M
861.805
mse-gucc
47
C
60
H
18
55M
8000.000
mse-gucc
48
C
60
H
18
55M
7059.802
mse-gucc
49
C
60
H
18
55M
8000.000
mse-gucc
50
C
60
H
18
55M
8000.000
mse-gucc
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