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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 26-50 out of 127
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
gap
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
mean_energy
✕
26
B
3
C
10
N
3
0.602
27
B
3
C
10
N
3
0.359
28
B
3
C
10
N
3
0.550
29
B
3
C
10
N
3
0.637
30
B
3
C
10
N
3
0.329
31
B
3
C
10
N
3
0.482
32
B
3
C
10
N
3
0.394
33
B
3
C
10
N
3
0.565
34
B
3
C
10
N
3
0.417
35
B
3
C
10
N
3
0.453
36
B
3
C
10
N
3
0.391
37
B
3
C
10
N
3
0.500
38
B
3
C
10
N
3
0.480
39
B
3
C
10
N
3
0.823
40
B
3
C
10
N
3
0.266
41
B
3
C
10
N
3
0.610
42
B
3
C
10
N
3
0.529
43
B
3
C
10
N
3
0.625
44
B
3
C
10
N
3
0.391
45
B
3
C
10
N
3
0.457
46
B
3
C
10
N
3
0.585
47
B
3
C
10
N
3
0.456
48
B
3
C
10
N
3
0.686
49
B
3
C
10
N
3
0.499
50
B
3
C
10
N
3
0.479
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