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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)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum force
✕
Volume
✕
Username
✕
perms_num
✕
26
0.495
7138.644
mse-gucc
1
27
1.020
4702.343
mse-gucc
1
28
0.251
7048.224
mse-gucc
2
29
0.008
8000.000
mse-gucc
1
30
0.929
3652.722
mse-gucc
2
31
0.916
5326.678
mse-gucc
1
32
0.447
4443.251
mse-gucc
2
33
0.471
6932.989
mse-gucc
1
34
1.207
4771.670
mse-gucc
1
35
0.274
6294.058
mse-gucc
1
36
0.007
8000.000
mse-gucc
1
37
0.082
7565.245
mse-gucc
1
38
0.010
8000.000
mse-gucc
2
39
262.047
1997.865
mse-gucc
2
40
0.725
3863.799
mse-gucc
2
41
0.596
5219.566
mse-gucc
2
42
1.189
4791.026
mse-gucc
1
43
0.009
8000.000
mse-gucc
2
44
0.694
4573.035
mse-gucc
1
45
0.992
4577.814
mse-gucc
1
46
109.571
861.805
mse-gucc
2
47
0.009
8000.000
mse-gucc
1
48
0.245
7059.802
mse-gucc
2
49
0.009
8000.000
mse-gucc
2
50
0.008
8000.000
mse-gucc
2
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