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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
51
C
60
H
18
-599.277
52
C
60
H
18
-593.875
53
C
60
H
18
-594.901
54
C
60
H
18
-596.226
55
C
60
H
18
-594.245
56
C
60
H
18
-598.133
57
C
60
H
18
-597.545
58
C
60
H
18
-597.446
59
C
60
H
18
-587.564
60
C
60
H
18
-587.725
61
C
60
H
18
-586.594
62
C
60
H
18
-586.037
63
C
60
H
18
-590.220
64
C
60
H
18
-590.856
65
C
60
H
18
-584.527
66
C
60
H
18
-584.982
67
C
60
H
18
-586.998
68
C
60
H
18
-587.045
69
C
60
H
18
-587.321
70
C
60
H
18
-587.558
71
C
60
H
18
-585.752
72
C
60
H
18
-585.420
73
C
60
H
18
-596.070
74
C
60
H
18
-596.265
75
C
60
H
18
-595.494
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