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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 51-17 out of 17
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
51
B
3
C
10
N
3
94.599
52
B
3
C
10
N
3
94.269
53
B
3
C
10
N
3
94.661
54
B
3
C
10
N
3
94.593
55
B
4
C
8
N
4
97.304
56
B
4
C
8
N
4
95.287
57
B
4
C
8
N
4
94.778
58
B
4
C
8
N
4
94.886
59
B
4
C
8
N
4
95.695
60
B
4
C
8
N
4
95.674
61
B
4
C
8
N
4
96.374
62
B
4
C
8
N
4
94.886
63
B
4
C
8
N
4
95.070
64
B
4
C
8
N
4
94.946
65
B
4
C
8
N
4
95.703
66
B
4
C
8
N
4
95.422
67
B
4
C
8
N
4
94.963
68
B
4
C
8
N
4
95.554
69
B
4
C
8
N
4
94.904
70
B
4
C
8
N
4
95.712
71
B
4
C
8
N
4
96.913
72
B
4
C
8
N
4
96.186
73
B
4
C
8
N
4
94.945
74
B
4
C
8
N
4
95.437
75
B
4
C
8
N
4
96.599
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