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