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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
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
24
-617.979
27
C
60
H
24
-620.680
28
C
60
H
24
-618.367
29
C
60
H
24
-618.766
30
C
60
H
24
-401.173
31
C
60
H
24
-622.867
32
C
60
H
24
-618.225
33
C
60
H
24
-619.974
34
C
60
H
24
-624.312
35
C
60
H
24
-619.092
36
C
60
H
24
-570.853
37
C
60
H
24
-616.110
38
C
60
H
24
-619.846
39
C
60
H
24
-620.495
40
C
60
H
24
-623.407
41
C
60
H
24
-619.411
42
C
60
H
24
-620.569
43
C
60
H
24
-619.368
44
C
60
H
24
-616.709
45
C
60
H
24
-620.662
46
C
60
H
24
-616.772
47
C
60
H
24
-618.153
48
C
60
H
24
-619.086
49
C
60
H
24
-620.958
50
C
60
H
24
718.513
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