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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 414
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Mass
✕
Charge
✕
Energy
✕
26
17285.869
0.000
-593.061
27
17285.869
0.000
-599.861
28
17285.869
0.000
-593.067
29
17285.869
0.000
-595.788
30
17285.869
0.000
-596.856
31
17285.869
0.000
-599.917
32
17285.869
0.000
-600.810
33
17285.869
0.000
-595.218
34
17285.869
0.000
-595.215
35
17285.869
0.000
-596.684
36
17285.869
0.000
-597.017
37
17285.869
0.000
-596.466
38
17285.869
0.000
-593.190
39
17285.869
0.000
325.625
40
17285.869
0.000
-593.937
41
17285.869
0.000
-594.638
42
17285.869
0.000
-594.826
43
17285.869
0.000
-597.430
44
17285.869
0.000
-597.898
45
17285.869
0.000
-598.737
46
17285.869
0.000
-107.098
47
17285.869
0.000
-596.914
48
17285.869
0.000
-593.312
49
17285.869
0.000
-595.887
50
17285.869
0.000
-598.481
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