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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
mean_energy
✕
Username
✕
1
BC
14
N
0.252
mse-gucc
2
BC
14
N
0.277
mse-gucc
3
BC
14
N
0.177
mse-gucc
4
BC
14
N
0.265
mse-gucc
5
B
2
C
12
N
2
0.364
mse-gucc
6
B
2
C
12
N
2
0.551
mse-gucc
7
B
2
C
12
N
2
0.450
mse-gucc
8
B
2
C
12
N
2
0.383
mse-gucc
9
B
2
C
12
N
2
0.502
mse-gucc
10
B
2
C
12
N
2
0.380
mse-gucc
11
B
2
C
12
N
2
0.466
mse-gucc
12
B
2
C
12
N
2
0.551
mse-gucc
13
B
2
C
12
N
2
0.295
mse-gucc
14
B
2
C
12
N
2
0.501
mse-gucc
15
B
2
C
12
N
2
0.426
mse-gucc
16
B
2
C
12
N
2
0.339
mse-gucc
17
B
2
C
12
N
2
0.512
mse-gucc
18
B
2
C
12
N
2
0.356
mse-gucc
19
B
2
C
12
N
2
0.333
mse-gucc
20
B
2
C
12
N
2
0.205
mse-gucc
21
B
2
C
12
N
2
0.356
mse-gucc
22
B
2
C
12
N
2
0.477
mse-gucc
23
B
3
C
10
N
3
0.750
mse-gucc
24
B
3
C
10
N
3
0.627
mse-gucc
25
B
3
C
10
N
3
0.443
mse-gucc
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