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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
✕
1
BC
14
N
192.971
2
BC
14
N
192.971
3
BC
14
N
192.971
4
BC
14
N
192.971
5
B
2
C
12
N
2
193.766
6
B
2
C
12
N
2
193.766
7
B
2
C
12
N
2
193.766
8
B
2
C
12
N
2
193.766
9
B
2
C
12
N
2
193.766
10
B
2
C
12
N
2
193.766
11
B
2
C
12
N
2
193.766
12
B
2
C
12
N
2
193.766
13
B
2
C
12
N
2
193.766
14
B
2
C
12
N
2
193.766
15
B
2
C
12
N
2
193.766
16
B
2
C
12
N
2
193.766
17
B
2
C
12
N
2
193.766
18
B
2
C
12
N
2
193.766
19
B
2
C
12
N
2
193.766
20
B
2
C
12
N
2
193.766
21
B
2
C
12
N
2
193.766
22
B
2
C
12
N
2
193.766
23
B
3
C
10
N
3
194.561
24
B
3
C
10
N
3
194.561
25
B
3
C
10
N
3
194.561
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