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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)
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
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200
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ID
✕
Formula
✕
Energy
✕
Age
✕
1
C
60
H
18
-601.226
53M
2
C
60
H
18
-597.550
53M
3
C
60
H
18
-594.198
53M
4
C
60
H
18
-595.860
53M
5
C
60
H
18
-594.706
53M
6
C
60
H
18
-595.719
53M
7
C
60
H
18
-596.924
53M
8
C
60
H
18
-597.862
53M
9
C
60
H
18
-595.755
53M
10
C
60
H
18
-595.314
53M
11
C
60
H
18
-594.009
53M
12
C
60
H
18
-589.931
53M
13
C
60
H
18
-593.931
53M
14
C
60
H
18
-592.196
53M
15
C
60
H
18
-595.084
53M
16
C
60
H
18
-597.082
53M
17
C
60
H
18
-596.384
53M
18
C
60
H
18
-596.571
53M
19
C
60
H
18
-596.873
53M
20
C
60
H
18
-592.840
53M
21
C
60
H
18
-596.337
53M
22
C
60
H
18
-594.138
53M
23
C
60
H
18
-598.073
53M
24
C
60
H
18
-595.946
53M
25
C
60
H
18
-593.749
53M
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