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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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
gap
✕
mean_energy
✕
1
BC
14
N
1.718
0.252
2
BC
14
N
1.381
0.277
3
BC
14
N
2.395
0.177
4
BC
14
N
1.354
0.265
5
B
2
C
12
N
2
1.613
0.364
6
B
2
C
12
N
2
0.009
0.551
7
B
2
C
12
N
2
0.427
0.450
8
B
2
C
12
N
2
1.070
0.383
9
B
2
C
12
N
2
0.926
0.502
10
B
2
C
12
N
2
1.212
0.380
11
B
2
C
12
N
2
0.279
0.466
12
B
2
C
12
N
2
0.006
0.551
13
B
2
C
12
N
2
2.031
0.295
14
B
2
C
12
N
2
0.855
0.501
15
B
2
C
12
N
2
1.125
0.426
16
B
2
C
12
N
2
2.164
0.339
17
B
2
C
12
N
2
0.198
0.512
18
B
2
C
12
N
2
1.047
0.356
19
B
2
C
12
N
2
1.846
0.333
20
B
2
C
12
N
2
2.911
0.205
21
B
2
C
12
N
2
1.391
0.356
22
B
2
C
12
N
2
0.849
0.477
23
B
3
C
10
N
3
0.295
0.750
24
B
3
C
10
N
3
0.018
0.627
25
B
3
C
10
N
3
1.480
0.443
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