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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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Energy
✕
Maximum stress
✕
26
C
60
H
24
-617.979
0.006
27
C
60
H
24
-620.680
0.007
28
C
60
H
24
-618.367
0.000
29
C
60
H
24
-618.766
0.000
30
C
60
H
24
-401.173
1.215
31
C
60
H
24
-622.867
0.001
32
C
60
H
24
-618.225
0.001
33
C
60
H
24
-619.974
0.000
34
C
60
H
24
-624.312
0.001
35
C
60
H
24
-619.092
0.001
36
C
60
H
24
-570.853
0.238
37
C
60
H
24
-616.110
0.000
38
C
60
H
24
-619.846
0.000
39
C
60
H
24
-620.495
0.001
40
C
60
H
24
-623.407
0.000
41
C
60
H
24
-619.411
0.001
42
C
60
H
24
-620.569
0.000
43
C
60
H
24
-619.368
0.001
44
C
60
H
24
-616.709
0.001
45
C
60
H
24
-620.662
0.000
46
C
60
H
24
-616.772
0.002
47
C
60
H
24
-618.153
0.000
48
C
60
H
24
-619.086
0.001
49
C
60
H
24
-620.958
0.001
50
C
60
H
24
718.513
5.292
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