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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 1-25 out of 414
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
perms_num
✕
Age
✕
Mass
✕
1
C
60
H
18
-601.226
1
53M
738.804
2
C
60
H
18
-597.550
1
53M
738.804
3
C
60
H
18
-594.198
1
53M
738.804
4
C
60
H
18
-595.860
1
53M
738.804
5
C
60
H
18
-594.706
1
53M
738.804
6
C
60
H
18
-595.719
1
53M
738.804
7
C
60
H
18
-596.924
1
53M
738.804
8
C
60
H
18
-597.862
1
53M
738.804
9
C
60
H
18
-595.755
2
53M
738.804
10
C
60
H
18
-595.314
2
53M
738.804
11
C
60
H
18
-594.009
1
53M
738.804
12
C
60
H
18
-589.931
1
53M
738.804
13
C
60
H
18
-593.931
1
53M
738.804
14
C
60
H
18
-592.196
1
53M
738.804
15
C
60
H
18
-595.084
1
53M
738.804
16
C
60
H
18
-597.082
1
53M
738.804
17
C
60
H
18
-596.384
2
53M
738.804
18
C
60
H
18
-596.571
2
53M
738.804
19
C
60
H
18
-596.873
1
53M
738.804
20
C
60
H
18
-592.840
1
53M
738.804
21
C
60
H
18
-596.337
1
53M
738.804
22
C
60
H
18
-594.138
1
53M
738.804
23
C
60
H
18
-598.073
1
53M
738.804
24
C
60
H
18
-595.946
2
53M
738.804
25
C
60
H
18
-593.749
1
53M
738.804
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