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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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Volume
✕
51
C
60
H
18
-599.277
4754.604
52
C
60
H
18
-593.875
4371.561
53
C
60
H
18
-594.901
8000.000
54
C
60
H
18
-596.226
8000.000
55
C
60
H
18
-594.245
8000.000
56
C
60
H
18
-598.133
7542.702
57
C
60
H
18
-597.545
5131.390
58
C
60
H
18
-597.446
8000.000
59
C
60
H
18
-587.564
7771.967
60
C
60
H
18
-587.725
6701.678
61
C
60
H
18
-586.594
7634.580
62
C
60
H
18
-586.037
7667.294
63
C
60
H
18
-590.220
7682.687
64
C
60
H
18
-590.856
7721.960
65
C
60
H
18
-584.527
7679.189
66
C
60
H
18
-584.982
7821.192
67
C
60
H
18
-586.998
7625.606
68
C
60
H
18
-587.045
7729.419
69
C
60
H
18
-587.321
7492.515
70
C
60
H
18
-587.558
7771.328
71
C
60
H
18
-585.752
7584.493
72
C
60
H
18
-585.420
6626.567
73
C
60
H
18
-596.070
7562.596
74
C
60
H
18
-596.265
6506.858
75
C
60
H
18
-595.494
8000.000
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