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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 1-25 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)
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
✕
Mass
✕
27
B
3
C
10
N
3
194.561
100
B
5
C
6
N
5
196.151
3
BC
14
N
192.971
65
B
4
C
8
N
4
195.356
124
B
7
C
2
N
7
197.741
34
B
3
C
10
N
3
194.561
59
B
4
C
8
N
4
195.356
8
B
2
C
12
N
2
193.766
76
B
4
C
8
N
4
195.356
125
B
7
C
2
N
7
197.741
29
B
3
C
10
N
3
194.561
89
B
4
C
8
N
4
195.356
99
B
5
C
6
N
5
196.151
122
B
6
C
4
N
6
196.946
71
B
4
C
8
N
4
195.356
91
B
4
C
8
N
4
195.356
97
B
5
C
6
N
5
196.151
60
B
4
C
8
N
4
195.356
61
B
4
C
8
N
4
195.356
77
B
4
C
8
N
4
195.356
37
B
3
C
10
N
3
194.561
51
B
3
C
10
N
3
194.561
44
B
3
C
10
N
3
194.561
56
B
4
C
8
N
4
195.356
23
B
3
C
10
N
3
194.561
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