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MATLAB-code
ASE database
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C_rate
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
gap
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
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 26-31 out of 31
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Chemical formula (formula)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum stress
✕
Energy
✕
Maximum force
✕
26
0.000
-133.654
0.015
27
0.000
-137.538
0.007
28
0.000
-134.492
0.006
29
0.000
-133.096
0.010
30
0.000
-138.028
0.005
31
0.000
-135.581
0.006
32
0.000
-136.981
0.007
33
0.000
-134.246
0.009
34
0.000
-136.616
0.005
35
0.000
-136.045
0.008
36
0.000
-137.031
0.006
37
0.000
-135.294
0.010
38
0.000
-135.610
0.006
39
0.000
-130.128
0.007
40
0.000
-139.026
0.031
41
0.000
-133.536
0.010
42
0.000
-134.821
0.008
43
0.000
-133.286
0.009
44
0.000
-137.027
0.007
45
0.000
-135.979
0.009
46
0.000
-133.930
0.007
47
0.000
-135.987
0.007
48
0.000
-132.310
0.006
49
0.000
-135.304
0.009
50
0.000
-135.624
0.007
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