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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
24
-618.917
52
C
60
H
24
-616.601
53
C
60
H
24
-620.770
54
C
60
H
24
-617.658
55
C
60
H
24
-614.750
56
C
60
H
24
-613.321
57
C
60
H
24
-619.258
58
C
60
H
24
-618.538
59
C
60
H
24
-618.127
60
C
60
H
24
-616.007
61
C
60
H
24
-615.009
62
C
60
H
24
-616.879
63
C
60
H
24
-615.817
64
C
60
H
24
-614.300
65
C
60
H
24
-616.058
66
C
60
H
24
-615.529
67
C
60
H
24
-614.949
68
C
60
H
24
-614.716
69
C
60
H
24
-622.116
70
C
60
H
24
-619.194
71
C
60
H
24
-621.486
72
C
60
H
24
-618.450
73
C
60
H
24
-617.512
74
C
60
H
24
-619.864
75
C
60
H
24
-619.124
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