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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 26-50 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Maximum stress
✕
26
C
60
H
24
744.852
0.006
27
C
60
H
24
744.852
0.007
28
C
60
H
24
744.852
0.000
29
C
60
H
24
744.852
0.000
30
C
60
H
24
744.852
1.215
31
C
60
H
24
744.852
0.001
32
C
60
H
24
744.852
0.001
33
C
60
H
24
744.852
0.000
34
C
60
H
24
744.852
0.001
35
C
60
H
24
744.852
0.001
36
C
60
H
24
744.852
0.238
37
C
60
H
24
744.852
0.000
38
C
60
H
24
744.852
0.000
39
C
60
H
24
744.852
0.001
40
C
60
H
24
744.852
0.000
41
C
60
H
24
744.852
0.001
42
C
60
H
24
744.852
0.000
43
C
60
H
24
744.852
0.001
44
C
60
H
24
744.852
0.001
45
C
60
H
24
744.852
0.000
46
C
60
H
24
744.852
0.002
47
C
60
H
24
744.852
0.000
48
C
60
H
24
744.852
0.001
49
C
60
H
24
744.852
0.001
50
C
60
H
24
744.852
5.292
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