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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
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Energy
✕
gap
✕
1
BC
14
N
-140.733
1.718
2
BC
14
N
-140.331
1.381
3
BC
14
N
-141.927
2.395
4
BC
14
N
-140.519
1.354
5
B
2
C
12
N
2
-138.203
1.613
6
B
2
C
12
N
2
-135.212
0.009
7
B
2
C
12
N
2
-136.832
0.427
8
B
2
C
12
N
2
-137.891
1.070
9
B
2
C
12
N
2
-136.002
0.926
10
B
2
C
12
N
2
-137.940
1.212
11
B
2
C
12
N
2
-136.562
0.279
12
B
2
C
12
N
2
-135.205
0.006
13
B
2
C
12
N
2
-139.298
2.031
14
B
2
C
12
N
2
-136.011
0.855
15
B
2
C
12
N
2
-137.209
1.125
16
B
2
C
12
N
2
-138.603
2.164
17
B
2
C
12
N
2
-135.830
0.198
18
B
2
C
12
N
2
-138.334
1.047
19
B
2
C
12
N
2
-138.695
1.846
20
B
2
C
12
N
2
-140.744
2.911
21
B
2
C
12
N
2
-138.331
1.391
22
B
2
C
12
N
2
-136.400
0.849
23
B
3
C
10
N
3
-131.297
0.295
24
B
3
C
10
N
3
-133.253
0.018
25
B
3
C
10
N
3
-136.205
1.480
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