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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
ID
✕
Formula
✕
Username
✕
Number of atoms
✕
Volume
✕
Mass
✕
51
C
60
H
18
mse-gucc
78
4754.604
738.804
52
C
60
H
18
mse-gucc
78
4371.561
738.804
53
C
60
H
18
mse-gucc
78
8000.000
738.804
54
C
60
H
18
mse-gucc
78
8000.000
738.804
55
C
60
H
18
mse-gucc
78
8000.000
738.804
56
C
60
H
18
mse-gucc
78
7542.702
738.804
57
C
60
H
18
mse-gucc
78
5131.390
738.804
58
C
60
H
18
mse-gucc
78
8000.000
738.804
59
C
60
H
18
mse-gucc
78
7771.967
738.804
60
C
60
H
18
mse-gucc
78
6701.678
738.804
61
C
60
H
18
mse-gucc
78
7634.580
738.804
62
C
60
H
18
mse-gucc
78
7667.294
738.804
63
C
60
H
18
mse-gucc
78
7682.687
738.804
64
C
60
H
18
mse-gucc
78
7721.960
738.804
65
C
60
H
18
mse-gucc
78
7679.189
738.804
66
C
60
H
18
mse-gucc
78
7821.192
738.804
67
C
60
H
18
mse-gucc
78
7625.606
738.804
68
C
60
H
18
mse-gucc
78
7729.419
738.804
69
C
60
H
18
mse-gucc
78
7492.515
738.804
70
C
60
H
18
mse-gucc
78
7771.328
738.804
71
C
60
H
18
mse-gucc
78
7584.493
738.804
72
C
60
H
18
mse-gucc
78
6626.567
738.804
73
C
60
H
18
mse-gucc
78
7562.596
738.804
74
C
60
H
18
mse-gucc
78
6506.858
738.804
75
C
60
H
18
mse-gucc
78
8000.000
738.804
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