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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)
Chemical formula (formula)
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
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200
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ID
✕
C_rate
✕
Maximum stress
✕
gap
✕
Charge
✕
mean_energy
✕
Energy
✕
Maximum force
✕
51
0.625
0.000
1.303
0.000
0.413
-136.676
0.007
52
0.625
0.000
1.847
0.000
0.355
-137.604
0.009
53
0.625
0.000
0.969
0.000
0.479
-135.632
0.007
54
0.625
0.000
1.996
0.000
0.457
-135.972
0.006
55
0.500
0.000
0.455
0.000
0.835
-129.195
0.009
56
0.500
0.000
1.507
0.000
0.487
-134.768
0.009
57
0.500
0.000
2.025
0.000
0.333
-137.219
0.007
58
0.500
0.000
2.257
0.000
0.360
-136.797
0.008
59
0.500
0.000
0.860
0.000
0.502
-134.527
0.007
60
0.500
0.000
0.681
0.000
0.540
-133.917
0.006
61
0.500
0.000
0.618
0.000
0.665
-131.920
0.009
62
0.500
0.000
2.254
0.000
0.402
-136.123
0.009
63
0.500
0.000
1.520
0.000
0.460
-135.187
0.007
64
0.500
0.000
1.668
0.000
0.432
-135.642
0.004
65
0.500
0.000
0.553
0.000
0.533
-134.028
0.007
66
0.500
0.000
1.353
0.000
0.518
-134.274
0.008
67
0.500
0.000
1.919
0.000
0.398
-136.185
0.006
68
0.500
0.000
1.254
0.000
0.476
-134.934
0.009
69
0.500
0.000
1.808
0.000
0.361
-136.771
0.008
70
0.500
0.000
2.375
0.000
0.553
-133.706
0.009
71
0.500
0.000
0.518
0.000
0.819
-129.445
0.007
72
0.500
0.000
0.542
0.000
0.649
-132.167
0.011
73
0.500
0.000
2.767
0.000
0.364
-136.723
0.008
74
0.500
0.000
1.239
0.000
0.477
-134.923
0.008
75
0.500
0.000
0.568
0.000
0.691
-131.495
0.010
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