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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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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
51
B
3
C
10
N
3
-136.676
52
B
3
C
10
N
3
-137.604
53
B
3
C
10
N
3
-135.632
54
B
3
C
10
N
3
-135.972
55
B
4
C
8
N
4
-129.195
56
B
4
C
8
N
4
-134.768
57
B
4
C
8
N
4
-137.219
58
B
4
C
8
N
4
-136.797
59
B
4
C
8
N
4
-134.527
60
B
4
C
8
N
4
-133.917
61
B
4
C
8
N
4
-131.920
62
B
4
C
8
N
4
-136.123
63
B
4
C
8
N
4
-135.187
64
B
4
C
8
N
4
-135.642
65
B
4
C
8
N
4
-134.028
66
B
4
C
8
N
4
-134.274
67
B
4
C
8
N
4
-136.185
68
B
4
C
8
N
4
-134.934
69
B
4
C
8
N
4
-136.771
70
B
4
C
8
N
4
-133.706
71
B
4
C
8
N
4
-129.445
72
B
4
C
8
N
4
-132.167
73
B
4
C
8
N
4
-136.723
74
B
4
C
8
N
4
-134.923
75
B
4
C
8
N
4
-131.495
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