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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 26-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
✕
Maximum force
✕
26
C
60
H
36
-662.610
0.006
27
C
60
H
36
-663.061
0.008
28
C
60
H
36
-663.088
0.008
29
C
60
H
36
-663.591
0.009
30
C
60
H
36
-660.954
0.009
31
C
60
H
36
-661.930
0.007
32
C
60
H
36
-661.101
0.009
33
C
60
H
36
-662.146
0.010
34
C
60
H
36
-660.986
0.010
35
C
60
H
36
-661.468
0.010
36
C
60
H
36
-663.243
0.007
37
C
60
H
36
-663.142
0.009
38
C
60
H
36
-664.200
0.008
39
C
60
H
36
-664.694
0.010
40
C
60
H
36
-662.405
0.009
41
C
60
H
36
-664.129
0.008
42
C
60
H
36
-661.730
0.011
43
C
60
H
36
-660.445
0.008
44
C
60
H
36
-660.319
0.007
45
C
60
H
36
-661.532
0.008
46
C
60
H
36
-661.322
0.010
47
C
60
H
36
-661.757
0.009
48
C
60
H
36
-662.785
0.010
49
C
60
H
36
-661.610
0.009
50
C
60
H
36
-658.905
0.008
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