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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 31
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Charge
✕
Maximum force
✕
Maximum stress
✕
Formula
✕
1
0.000
0.009
0.000
BC
14
N
2
0.000
0.002
0.000
BC
14
N
3
0.000
0.009
0.000
BC
14
N
4
0.000
0.005
0.000
BC
14
N
5
0.000
0.004
0.000
B
2
C
12
N
2
6
0.000
0.013
0.000
B
2
C
12
N
2
7
0.000
0.007
0.000
B
2
C
12
N
2
8
0.000
0.004
0.000
B
2
C
12
N
2
9
0.000
0.006
0.000
B
2
C
12
N
2
10
0.000
0.004
0.000
B
2
C
12
N
2
11
0.000
0.007
0.000
B
2
C
12
N
2
12
0.000
0.008
0.001
B
2
C
12
N
2
13
0.000
0.007
0.000
B
2
C
12
N
2
14
0.000
0.007
0.000
B
2
C
12
N
2
15
0.000
0.009
0.000
B
2
C
12
N
2
16
0.000
0.006
0.000
B
2
C
12
N
2
17
0.000
0.009
0.000
B
2
C
12
N
2
18
0.000
0.008
0.000
B
2
C
12
N
2
19
0.000
0.008
0.000
B
2
C
12
N
2
20
0.000
0.008
0.001
B
2
C
12
N
2
21
0.000
0.008
0.000
B
2
C
12
N
2
22
0.000
0.009
0.000
B
2
C
12
N
2
23
0.000
0.009
0.000
B
3
C
10
N
3
24
0.000
0.007
0.000
B
3
C
10
N
3
25
0.000
0.005
0.000
B
3
C
10
N
3
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