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Database
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 1-31 out of 31
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C_rate
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: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Age
✕
1
BC
14
N
192.971
5y
2
BC
14
N
192.971
5y
3
BC
14
N
192.971
5y
4
BC
14
N
192.971
5y
5
B
2
C
12
N
2
193.766
5y
6
B
2
C
12
N
2
193.766
5y
7
B
2
C
12
N
2
193.766
5y
8
B
2
C
12
N
2
193.766
5y
9
B
2
C
12
N
2
193.766
5y
10
B
2
C
12
N
2
193.766
5y
11
B
2
C
12
N
2
193.766
5y
12
B
2
C
12
N
2
193.766
5y
13
B
2
C
12
N
2
193.766
5y
14
B
2
C
12
N
2
193.766
5y
15
B
2
C
12
N
2
193.766
5y
16
B
2
C
12
N
2
193.766
5y
17
B
2
C
12
N
2
193.766
5y
18
B
2
C
12
N
2
193.766
5y
19
B
2
C
12
N
2
193.766
5y
20
B
2
C
12
N
2
193.766
5y
21
B
2
C
12
N
2
193.766
5y
22
B
2
C
12
N
2
193.766
5y
23
B
3
C
10
N
3
194.561
5y
24
B
3
C
10
N
3
194.561
5y
25
B
3
C
10
N
3
194.561
5y
26
B
3
C
10
N
3
194.561
5y
27
B
3
C
10
N
3
194.561
5y
28
B
3
C
10
N
3
194.561
5y
29
B
3
C
10
N
3
194.561
5y
30
B
3
C
10
N
3
194.561
5y
31
B
3
C
10
N
3
194.561
5y
32
B
3
C
10
N
3
194.561
5y
33
B
3
C
10
N
3
194.561
5y
34
B
3
C
10
N
3
194.561
5y
35
B
3
C
10
N
3
194.561
5y
36
B
3
C
10
N
3
194.561
5y
37
B
3
C
10
N
3
194.561
5y
38
B
3
C
10
N
3
194.561
5y
39
B
3
C
10
N
3
194.561
5y
40
B
3
C
10
N
3
194.561
5y
41
B
3
C
10
N
3
194.561
5y
42
B
3
C
10
N
3
194.561
5y
43
B
3
C
10
N
3
194.561
5y
44
B
3
C
10
N
3
194.561
5y
45
B
3
C
10
N
3
194.561
5y
46
B
3
C
10
N
3
194.561
5y
47
B
3
C
10
N
3
194.561
5y
48
B
3
C
10
N
3
194.561
5y
49
B
3
C
10
N
3
194.561
5y
50
B
3
C
10
N
3
194.561
5y
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