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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)
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
✕
mean_energy
✕
Mass
✕
1
BC
14
N
0.252
192.971
2
BC
14
N
0.277
192.971
3
BC
14
N
0.177
192.971
4
BC
14
N
0.265
192.971
5
B
2
C
12
N
2
0.364
193.766
6
B
2
C
12
N
2
0.551
193.766
7
B
2
C
12
N
2
0.450
193.766
8
B
2
C
12
N
2
0.383
193.766
9
B
2
C
12
N
2
0.502
193.766
10
B
2
C
12
N
2
0.380
193.766
11
B
2
C
12
N
2
0.466
193.766
12
B
2
C
12
N
2
0.551
193.766
13
B
2
C
12
N
2
0.295
193.766
14
B
2
C
12
N
2
0.501
193.766
15
B
2
C
12
N
2
0.426
193.766
16
B
2
C
12
N
2
0.339
193.766
17
B
2
C
12
N
2
0.512
193.766
18
B
2
C
12
N
2
0.356
193.766
19
B
2
C
12
N
2
0.333
193.766
20
B
2
C
12
N
2
0.205
193.766
21
B
2
C
12
N
2
0.356
193.766
22
B
2
C
12
N
2
0.477
193.766
23
B
3
C
10
N
3
0.750
194.561
24
B
3
C
10
N
3
0.627
194.561
25
B
3
C
10
N
3
0.443
194.561
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