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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)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
gap
Magnetic moment (magmom)
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
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200
↓
ID
✕
Formula
✕
Mass
✕
26
B
3
C
10
N
3
194.561
27
B
3
C
10
N
3
194.561
28
B
3
C
10
N
3
194.561
29
B
3
C
10
N
3
194.561
30
B
3
C
10
N
3
194.561
31
B
3
C
10
N
3
194.561
32
B
3
C
10
N
3
194.561
33
B
3
C
10
N
3
194.561
34
B
3
C
10
N
3
194.561
35
B
3
C
10
N
3
194.561
36
B
3
C
10
N
3
194.561
37
B
3
C
10
N
3
194.561
38
B
3
C
10
N
3
194.561
39
B
3
C
10
N
3
194.561
40
B
3
C
10
N
3
194.561
41
B
3
C
10
N
3
194.561
42
B
3
C
10
N
3
194.561
43
B
3
C
10
N
3
194.561
44
B
3
C
10
N
3
194.561
45
B
3
C
10
N
3
194.561
46
B
3
C
10
N
3
194.561
47
B
3
C
10
N
3
194.561
48
B
3
C
10
N
3
194.561
49
B
3
C
10
N
3
194.561
50
B
3
C
10
N
3
194.561
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