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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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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
50
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200
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ID
✕
C_rate
✕
Maximum stress
✕
gap
✕
Charge
✕
mean_energy
✕
Energy
✕
Maximum force
✕
Username
✕
Age
✕
51
0.625
0.000
1.303
0.000
0.413
-136.676
0.007
mse-gucc
6y
52
0.625
0.000
1.847
0.000
0.355
-137.604
0.009
mse-gucc
6y
53
0.625
0.000
0.969
0.000
0.479
-135.632
0.007
mse-gucc
6y
54
0.625
0.000
1.996
0.000
0.457
-135.972
0.006
mse-gucc
6y
55
0.500
0.000
0.455
0.000
0.835
-129.195
0.009
mse-gucc
6y
56
0.500
0.000
1.507
0.000
0.487
-134.768
0.009
mse-gucc
6y
57
0.500
0.000
2.025
0.000
0.333
-137.219
0.007
mse-gucc
6y
58
0.500
0.000
2.257
0.000
0.360
-136.797
0.008
mse-gucc
6y
59
0.500
0.000
0.860
0.000
0.502
-134.527
0.007
mse-gucc
6y
60
0.500
0.000
0.681
0.000
0.540
-133.917
0.006
mse-gucc
6y
61
0.500
0.000
0.618
0.000
0.665
-131.920
0.009
mse-gucc
6y
62
0.500
0.000
2.254
0.000
0.402
-136.123
0.009
mse-gucc
6y
63
0.500
0.000
1.520
0.000
0.460
-135.187
0.007
mse-gucc
6y
64
0.500
0.000
1.668
0.000
0.432
-135.642
0.004
mse-gucc
6y
65
0.500
0.000
0.553
0.000
0.533
-134.028
0.007
mse-gucc
6y
66
0.500
0.000
1.353
0.000
0.518
-134.274
0.008
mse-gucc
6y
67
0.500
0.000
1.919
0.000
0.398
-136.185
0.006
mse-gucc
6y
68
0.500
0.000
1.254
0.000
0.476
-134.934
0.009
mse-gucc
6y
69
0.500
0.000
1.808
0.000
0.361
-136.771
0.008
mse-gucc
6y
70
0.500
0.000
2.375
0.000
0.553
-133.706
0.009
mse-gucc
6y
71
0.500
0.000
0.518
0.000
0.819
-129.445
0.007
mse-gucc
6y
72
0.500
0.000
0.542
0.000
0.649
-132.167
0.011
mse-gucc
6y
73
0.500
0.000
2.767
0.000
0.364
-136.723
0.008
mse-gucc
6y
74
0.500
0.000
1.239
0.000
0.477
-134.923
0.008
mse-gucc
6y
75
0.500
0.000
0.568
0.000
0.691
-131.495
0.010
mse-gucc
6y
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