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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 26-0 out of 0
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
26
B
3
C
10
N
3
0.000
27
B
3
C
10
N
3
0.000
28
B
3
C
10
N
3
0.000
29
B
3
C
10
N
3
0.000
30
B
3
C
10
N
3
0.000
31
B
3
C
10
N
3
0.000
32
B
3
C
10
N
3
0.000
33
B
3
C
10
N
3
0.000
34
B
3
C
10
N
3
0.000
35
B
3
C
10
N
3
0.000
36
B
3
C
10
N
3
0.000
37
B
3
C
10
N
3
0.000
38
B
3
C
10
N
3
0.000
39
B
3
C
10
N
3
0.000
40
B
3
C
10
N
3
0.000
41
B
3
C
10
N
3
0.000
42
B
3
C
10
N
3
0.000
43
B
3
C
10
N
3
0.000
44
B
3
C
10
N
3
0.000
45
B
3
C
10
N
3
0.000
46
B
3
C
10
N
3
0.000
47
B
3
C
10
N
3
0.000
48
B
3
C
10
N
3
0.000
49
B
3
C
10
N
3
0.000
50
B
3
C
10
N
3
0.000
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