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