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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)
Total energy (energy)
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
✕
Mass
✕
Charge
✕
51
C
60
H
24
744.852
0.000
52
C
60
H
24
744.852
0.000
53
C
60
H
24
744.852
0.000
54
C
60
H
24
744.852
0.000
55
C
60
H
24
744.852
0.000
56
C
60
H
24
744.852
0.000
57
C
60
H
24
744.852
0.000
58
C
60
H
24
744.852
0.000
59
C
60
H
24
744.852
0.000
60
C
60
H
24
744.852
0.000
61
C
60
H
24
744.852
0.000
62
C
60
H
24
744.852
0.000
63
C
60
H
24
744.852
0.000
64
C
60
H
24
744.852
0.000
65
C
60
H
24
744.852
0.000
66
C
60
H
24
744.852
0.000
67
C
60
H
24
744.852
0.000
68
C
60
H
24
744.852
0.000
69
C
60
H
24
744.852
0.000
70
C
60
H
24
744.852
0.000
71
C
60
H
24
744.852
0.000
72
C
60
H
24
744.852
0.000
73
C
60
H
24
744.852
0.000
74
C
60
H
24
744.852
0.000
75
C
60
H
24
744.852
0.000
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