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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
perms_number
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 51-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
51
C
60
H
36
0.007
8000.000
52
C
60
H
36
0.009
8000.000
53
C
60
H
36
0.009
8000.000
54
C
60
H
36
0.009
8000.000
55
C
60
H
36
0.009
8000.000
56
C
60
H
36
0.009
8000.000
57
C
60
H
36
0.009
8000.000
58
C
60
H
36
0.008
8000.000
59
C
60
H
36
0.007
8000.000
60
C
60
H
36
0.008
8000.000
61
C
60
H
36
0.010
8000.000
62
C
60
H
36
0.009
8000.000
63
C
60
H
36
0.010
8000.000
64
C
60
H
36
0.010
8000.000
65
C
60
H
36
0.010
8000.000
66
C
60
H
36
0.008
8000.000
67
C
60
H
36
0.009
8000.000
68
C
60
H
36
0.046
8000.000
69
C
60
H
36
0.009
8000.000
70
C
60
H
36
0.008
8000.000
71
C
60
H
36
0.008
8000.000
72
C
60
H
36
0.009
8000.000
73
C
60
H
36
0.009
8000.000
74
C
60
H
36
0.008
8000.000
75
C
60
H
36
0.010
8000.000
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