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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 51-75 out of 127
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Time since creation (age)
ASE-calculator name (calculator)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
C_rate
✕
Maximum stress
✕
gap
✕
Charge
✕
mean_energy
✕
51
B
3
C
10
N
3
0.625
0.000
1.303
0.000
0.413
52
B
3
C
10
N
3
0.625
0.000
1.847
0.000
0.355
53
B
3
C
10
N
3
0.625
0.000
0.969
0.000
0.479
54
B
3
C
10
N
3
0.625
0.000
1.996
0.000
0.457
55
B
4
C
8
N
4
0.500
0.000
0.455
0.000
0.835
56
B
4
C
8
N
4
0.500
0.000
1.507
0.000
0.487
57
B
4
C
8
N
4
0.500
0.000
2.025
0.000
0.333
58
B
4
C
8
N
4
0.500
0.000
2.257
0.000
0.360
59
B
4
C
8
N
4
0.500
0.000
0.860
0.000
0.502
60
B
4
C
8
N
4
0.500
0.000
0.681
0.000
0.540
61
B
4
C
8
N
4
0.500
0.000
0.618
0.000
0.665
62
B
4
C
8
N
4
0.500
0.000
2.254
0.000
0.402
63
B
4
C
8
N
4
0.500
0.000
1.520
0.000
0.460
64
B
4
C
8
N
4
0.500
0.000
1.668
0.000
0.432
65
B
4
C
8
N
4
0.500
0.000
0.553
0.000
0.533
66
B
4
C
8
N
4
0.500
0.000
1.353
0.000
0.518
67
B
4
C
8
N
4
0.500
0.000
1.919
0.000
0.398
68
B
4
C
8
N
4
0.500
0.000
1.254
0.000
0.476
69
B
4
C
8
N
4
0.500
0.000
1.808
0.000
0.361
70
B
4
C
8
N
4
0.500
0.000
2.375
0.000
0.553
71
B
4
C
8
N
4
0.500
0.000
0.518
0.000
0.819
72
B
4
C
8
N
4
0.500
0.000
0.542
0.000
0.649
73
B
4
C
8
N
4
0.500
0.000
2.767
0.000
0.364
74
B
4
C
8
N
4
0.500
0.000
1.239
0.000
0.477
75
B
4
C
8
N
4
0.500
0.000
0.568
0.000
0.691
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