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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 51-31 out of 31
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↑
ID
✕
Maximum force
✕
Maximum stress
✕
Formula
✕
77
0.008
0.000
B
4
C
8
N
4
76
0.006
0.000
B
4
C
8
N
4
75
0.010
0.000
B
4
C
8
N
4
74
0.008
0.000
B
4
C
8
N
4
73
0.008
0.000
B
4
C
8
N
4
72
0.011
0.000
B
4
C
8
N
4
71
0.007
0.000
B
4
C
8
N
4
70
0.009
0.000
B
4
C
8
N
4
69
0.008
0.000
B
4
C
8
N
4
68
0.009
0.000
B
4
C
8
N
4
67
0.006
0.000
B
4
C
8
N
4
66
0.008
0.000
B
4
C
8
N
4
65
0.007
0.000
B
4
C
8
N
4
64
0.004
0.000
B
4
C
8
N
4
63
0.007
0.000
B
4
C
8
N
4
62
0.009
0.000
B
4
C
8
N
4
61
0.009
0.000
B
4
C
8
N
4
60
0.006
0.000
B
4
C
8
N
4
59
0.007
0.000
B
4
C
8
N
4
58
0.008
0.000
B
4
C
8
N
4
57
0.007
0.000
B
4
C
8
N
4
56
0.009
0.000
B
4
C
8
N
4
55
0.009
0.000
B
4
C
8
N
4
54
0.006
0.000
B
3
C
10
N
3
53
0.007
0.000
B
3
C
10
N
3
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