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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)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Mass
✕
51
C
60
H
18
-599.277
738.804
52
C
60
H
18
-593.875
738.804
53
C
60
H
18
-594.901
738.804
54
C
60
H
18
-596.226
738.804
55
C
60
H
18
-594.245
738.804
56
C
60
H
18
-598.133
738.804
57
C
60
H
18
-597.545
738.804
58
C
60
H
18
-597.446
738.804
59
C
60
H
18
-587.564
738.804
60
C
60
H
18
-587.725
738.804
61
C
60
H
18
-586.594
738.804
62
C
60
H
18
-586.037
738.804
63
C
60
H
18
-590.220
738.804
64
C
60
H
18
-590.856
738.804
65
C
60
H
18
-584.527
738.804
66
C
60
H
18
-584.982
738.804
67
C
60
H
18
-586.998
738.804
68
C
60
H
18
-587.045
738.804
69
C
60
H
18
-587.321
738.804
70
C
60
H
18
-587.558
738.804
71
C
60
H
18
-585.752
738.804
72
C
60
H
18
-585.420
738.804
73
C
60
H
18
-596.070
738.804
74
C
60
H
18
-596.265
738.804
75
C
60
H
18
-595.494
738.804
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