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MATLAB-code
ASE database
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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
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
perms_num
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 594
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
ID
✕
Formula
✕
Username
✕
Number of atoms
✕
51
C
60
H
18
mse-gucc
78
52
C
60
H
18
mse-gucc
78
53
C
60
H
18
mse-gucc
78
54
C
60
H
18
mse-gucc
78
55
C
60
H
18
mse-gucc
78
56
C
60
H
18
mse-gucc
78
57
C
60
H
18
mse-gucc
78
58
C
60
H
18
mse-gucc
78
59
C
60
H
18
mse-gucc
78
60
C
60
H
18
mse-gucc
78
61
C
60
H
18
mse-gucc
78
62
C
60
H
18
mse-gucc
78
63
C
60
H
18
mse-gucc
78
64
C
60
H
18
mse-gucc
78
65
C
60
H
18
mse-gucc
78
66
C
60
H
18
mse-gucc
78
67
C
60
H
18
mse-gucc
78
68
C
60
H
18
mse-gucc
78
69
C
60
H
18
mse-gucc
78
70
C
60
H
18
mse-gucc
78
71
C
60
H
18
mse-gucc
78
72
C
60
H
18
mse-gucc
78
73
C
60
H
18
mse-gucc
78
74
C
60
H
18
mse-gucc
78
75
C
60
H
18
mse-gucc
78
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