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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 414
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum stress
✕
51
C
60
H
18
4754.604
0.004
52
C
60
H
18
4371.561
0.005
53
C
60
H
18
8000.000
0.000
54
C
60
H
18
8000.000
0.000
55
C
60
H
18
8000.000
0.000
56
C
60
H
18
7542.702
0.000
57
C
60
H
18
5131.390
0.003
58
C
60
H
18
8000.000
0.000
59
C
60
H
18
7771.967
0.000
60
C
60
H
18
6701.678
0.000
61
C
60
H
18
7634.580
0.000
62
C
60
H
18
7667.294
0.000
63
C
60
H
18
7682.687
0.000
64
C
60
H
18
7721.960
0.000
65
C
60
H
18
7679.189
0.000
66
C
60
H
18
7821.192
0.000
67
C
60
H
18
7625.606
0.000
68
C
60
H
18
7729.419
0.000
69
C
60
H
18
7492.515
0.000
70
C
60
H
18
7771.328
0.000
71
C
60
H
18
7584.493
0.000
72
C
60
H
18
6626.567
0.001
73
C
60
H
18
7562.596
0.000
74
C
60
H
18
6506.858
0.000
75
C
60
H
18
8000.000
0.000
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