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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 1-17 out of 17
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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)
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: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
gap
✕
1
BC
14
N
1.718
2
BC
14
N
1.381
3
BC
14
N
2.395
4
BC
14
N
1.354
5
B
2
C
12
N
2
1.613
6
B
2
C
12
N
2
0.009
7
B
2
C
12
N
2
0.427
8
B
2
C
12
N
2
1.070
9
B
2
C
12
N
2
0.926
10
B
2
C
12
N
2
1.212
11
B
2
C
12
N
2
0.279
12
B
2
C
12
N
2
0.006
13
B
2
C
12
N
2
2.031
14
B
2
C
12
N
2
0.855
15
B
2
C
12
N
2
1.125
16
B
2
C
12
N
2
2.164
17
B
2
C
12
N
2
0.198
18
B
2
C
12
N
2
1.047
19
B
2
C
12
N
2
1.846
20
B
2
C
12
N
2
2.911
21
B
2
C
12
N
2
1.391
22
B
2
C
12
N
2
0.849
23
B
3
C
10
N
3
0.295
24
B
3
C
10
N
3
0.018
25
B
3
C
10
N
3
1.480
26
B
3
C
10
N
3
0.802
27
B
3
C
10
N
3
2.561
28
B
3
C
10
N
3
1.335
29
B
3
C
10
N
3
0.561
30
B
3
C
10
N
3
2.078
31
B
3
C
10
N
3
1.166
32
B
3
C
10
N
3
1.899
33
B
3
C
10
N
3
0.422
34
B
3
C
10
N
3
1.247
35
B
3
C
10
N
3
1.240
36
B
3
C
10
N
3
1.343
37
B
3
C
10
N
3
0.914
38
B
3
C
10
N
3
1.235
39
B
3
C
10
N
3
0.023
40
B
3
C
10
N
3
2.757
41
B
3
C
10
N
3
0.061
42
B
3
C
10
N
3
0.008
43
B
3
C
10
N
3
0.691
44
B
3
C
10
N
3
2.031
45
B
3
C
10
N
3
1.648
46
B
3
C
10
N
3
0.087
47
B
3
C
10
N
3
1.950
48
B
3
C
10
N
3
0.123
49
B
3
C
10
N
3
0.820
50
B
3
C
10
N
3
1.110
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