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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 26-50 out of 517
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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_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
26
C
60
H
36
-662.610
27
C
60
H
36
-663.061
28
C
60
H
36
-663.088
29
C
60
H
36
-663.591
30
C
60
H
36
-660.954
31
C
60
H
36
-661.930
32
C
60
H
36
-661.101
33
C
60
H
36
-662.146
34
C
60
H
36
-660.986
35
C
60
H
36
-661.468
36
C
60
H
36
-663.243
37
C
60
H
36
-663.142
38
C
60
H
36
-664.200
39
C
60
H
36
-664.694
40
C
60
H
36
-662.405
41
C
60
H
36
-664.129
42
C
60
H
36
-661.730
43
C
60
H
36
-660.445
44
C
60
H
36
-660.319
45
C
60
H
36
-661.532
46
C
60
H
36
-661.322
47
C
60
H
36
-661.757
48
C
60
H
36
-662.785
49
C
60
H
36
-661.610
50
C
60
H
36
-658.905
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