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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
C_rate
✕
Maximum stress
✕
gap
✕
Charge
✕
mean_energy
✕
Energy
✕
Maximum force
✕
Username
✕
Age
✕
Mass
✕
51
0.625
0.000
1.303
0.000
0.413
-136.676
0.007
mse-gucc
6y
17285.869
52
0.625
0.000
1.847
0.000
0.355
-137.604
0.009
mse-gucc
6y
17285.869
53
0.625
0.000
0.969
0.000
0.479
-135.632
0.007
mse-gucc
6y
17285.869
54
0.625
0.000
1.996
0.000
0.457
-135.972
0.006
mse-gucc
6y
17285.869
55
0.500
0.000
0.455
0.000
0.835
-129.195
0.009
mse-gucc
6y
17285.869
56
0.500
0.000
1.507
0.000
0.487
-134.768
0.009
mse-gucc
6y
17285.869
57
0.500
0.000
2.025
0.000
0.333
-137.219
0.007
mse-gucc
6y
17285.869
58
0.500
0.000
2.257
0.000
0.360
-136.797
0.008
mse-gucc
6y
17285.869
59
0.500
0.000
0.860
0.000
0.502
-134.527
0.007
mse-gucc
6y
17285.869
60
0.500
0.000
0.681
0.000
0.540
-133.917
0.006
mse-gucc
6y
17285.869
61
0.500
0.000
0.618
0.000
0.665
-131.920
0.009
mse-gucc
6y
17285.869
62
0.500
0.000
2.254
0.000
0.402
-136.123
0.009
mse-gucc
6y
17285.869
63
0.500
0.000
1.520
0.000
0.460
-135.187
0.007
mse-gucc
6y
17285.869
64
0.500
0.000
1.668
0.000
0.432
-135.642
0.004
mse-gucc
6y
17285.869
65
0.500
0.000
0.553
0.000
0.533
-134.028
0.007
mse-gucc
6y
17285.869
66
0.500
0.000
1.353
0.000
0.518
-134.274
0.008
mse-gucc
6y
17285.869
67
0.500
0.000
1.919
0.000
0.398
-136.185
0.006
mse-gucc
6y
17285.869
68
0.500
0.000
1.254
0.000
0.476
-134.934
0.009
mse-gucc
6y
17285.869
69
0.500
0.000
1.808
0.000
0.361
-136.771
0.008
mse-gucc
6y
17285.869
70
0.500
0.000
2.375
0.000
0.553
-133.706
0.009
mse-gucc
6y
17285.869
71
0.500
0.000
0.518
0.000
0.819
-129.445
0.007
mse-gucc
6y
17285.869
72
0.500
0.000
0.542
0.000
0.649
-132.167
0.011
mse-gucc
6y
17285.869
73
0.500
0.000
2.767
0.000
0.364
-136.723
0.008
mse-gucc
6y
17285.869
74
0.500
0.000
1.239
0.000
0.477
-134.923
0.008
mse-gucc
6y
17285.869
75
0.500
0.000
0.568
0.000
0.691
-131.495
0.010
mse-gucc
6y
17285.869
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