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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 26-50 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)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
gap
✕
Volume
✕
26
B
3
C
10
N
3
0.802
95.380
27
B
3
C
10
N
3
2.561
94.231
28
B
3
C
10
N
3
1.335
95.145
29
B
3
C
10
N
3
0.561
95.419
30
B
3
C
10
N
3
2.078
94.144
31
B
3
C
10
N
3
1.166
94.741
32
B
3
C
10
N
3
1.899
94.271
33
B
3
C
10
N
3
0.422
95.097
34
B
3
C
10
N
3
1.247
94.450
35
B
3
C
10
N
3
1.240
94.565
36
B
3
C
10
N
3
1.343
94.316
37
B
3
C
10
N
3
0.914
94.970
38
B
3
C
10
N
3
1.235
94.810
39
B
3
C
10
N
3
0.023
96.276
40
B
3
C
10
N
3
2.757
93.896
41
B
3
C
10
N
3
0.061
95.462
42
B
3
C
10
N
3
0.008
95.073
43
B
3
C
10
N
3
0.691
95.360
44
B
3
C
10
N
3
2.031
94.447
45
B
3
C
10
N
3
1.648
94.594
46
B
3
C
10
N
3
0.087
95.320
47
B
3
C
10
N
3
1.950
94.647
48
B
3
C
10
N
3
0.123
95.874
49
B
3
C
10
N
3
0.820
94.859
50
B
3
C
10
N
3
1.110
94.677
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