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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)
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
✕
Energy
✕
51
B
3
C
10
N
3
0.625
0.000
1.303
0.000
0.413
-136.676
52
B
3
C
10
N
3
0.625
0.000
1.847
0.000
0.355
-137.604
53
B
3
C
10
N
3
0.625
0.000
0.969
0.000
0.479
-135.632
54
B
3
C
10
N
3
0.625
0.000
1.996
0.000
0.457
-135.972
55
B
4
C
8
N
4
0.500
0.000
0.455
0.000
0.835
-129.195
56
B
4
C
8
N
4
0.500
0.000
1.507
0.000
0.487
-134.768
57
B
4
C
8
N
4
0.500
0.000
2.025
0.000
0.333
-137.219
58
B
4
C
8
N
4
0.500
0.000
2.257
0.000
0.360
-136.797
59
B
4
C
8
N
4
0.500
0.000
0.860
0.000
0.502
-134.527
60
B
4
C
8
N
4
0.500
0.000
0.681
0.000
0.540
-133.917
61
B
4
C
8
N
4
0.500
0.000
0.618
0.000
0.665
-131.920
62
B
4
C
8
N
4
0.500
0.000
2.254
0.000
0.402
-136.123
63
B
4
C
8
N
4
0.500
0.000
1.520
0.000
0.460
-135.187
64
B
4
C
8
N
4
0.500
0.000
1.668
0.000
0.432
-135.642
65
B
4
C
8
N
4
0.500
0.000
0.553
0.000
0.533
-134.028
66
B
4
C
8
N
4
0.500
0.000
1.353
0.000
0.518
-134.274
67
B
4
C
8
N
4
0.500
0.000
1.919
0.000
0.398
-136.185
68
B
4
C
8
N
4
0.500
0.000
1.254
0.000
0.476
-134.934
69
B
4
C
8
N
4
0.500
0.000
1.808
0.000
0.361
-136.771
70
B
4
C
8
N
4
0.500
0.000
2.375
0.000
0.553
-133.706
71
B
4
C
8
N
4
0.500
0.000
0.518
0.000
0.819
-129.445
72
B
4
C
8
N
4
0.500
0.000
0.542
0.000
0.649
-132.167
73
B
4
C
8
N
4
0.500
0.000
2.767
0.000
0.364
-136.723
74
B
4
C
8
N
4
0.500
0.000
1.239
0.000
0.477
-134.923
75
B
4
C
8
N
4
0.500
0.000
0.568
0.000
0.691
-131.495
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