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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)
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)
Volume of unit cell (volume)
Rows: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
1
BC
14
N
mse-gucc
2
BC
14
N
mse-gucc
3
BC
14
N
mse-gucc
4
BC
14
N
mse-gucc
5
B
2
C
12
N
2
mse-gucc
6
B
2
C
12
N
2
mse-gucc
7
B
2
C
12
N
2
mse-gucc
8
B
2
C
12
N
2
mse-gucc
9
B
2
C
12
N
2
mse-gucc
10
B
2
C
12
N
2
mse-gucc
11
B
2
C
12
N
2
mse-gucc
12
B
2
C
12
N
2
mse-gucc
13
B
2
C
12
N
2
mse-gucc
14
B
2
C
12
N
2
mse-gucc
15
B
2
C
12
N
2
mse-gucc
16
B
2
C
12
N
2
mse-gucc
17
B
2
C
12
N
2
mse-gucc
18
B
2
C
12
N
2
mse-gucc
19
B
2
C
12
N
2
mse-gucc
20
B
2
C
12
N
2
mse-gucc
21
B
2
C
12
N
2
mse-gucc
22
B
2
C
12
N
2
mse-gucc
23
B
3
C
10
N
3
mse-gucc
24
B
3
C
10
N
3
mse-gucc
25
B
3
C
10
N
3
mse-gucc
26
B
3
C
10
N
3
mse-gucc
27
B
3
C
10
N
3
mse-gucc
28
B
3
C
10
N
3
mse-gucc
29
B
3
C
10
N
3
mse-gucc
30
B
3
C
10
N
3
mse-gucc
31
B
3
C
10
N
3
mse-gucc
32
B
3
C
10
N
3
mse-gucc
33
B
3
C
10
N
3
mse-gucc
34
B
3
C
10
N
3
mse-gucc
35
B
3
C
10
N
3
mse-gucc
36
B
3
C
10
N
3
mse-gucc
37
B
3
C
10
N
3
mse-gucc
38
B
3
C
10
N
3
mse-gucc
39
B
3
C
10
N
3
mse-gucc
40
B
3
C
10
N
3
mse-gucc
41
B
3
C
10
N
3
mse-gucc
42
B
3
C
10
N
3
mse-gucc
43
B
3
C
10
N
3
mse-gucc
44
B
3
C
10
N
3
mse-gucc
45
B
3
C
10
N
3
mse-gucc
46
B
3
C
10
N
3
mse-gucc
47
B
3
C
10
N
3
mse-gucc
48
B
3
C
10
N
3
mse-gucc
49
B
3
C
10
N
3
mse-gucc
50
B
3
C
10
N
3
mse-gucc
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