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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
50
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200
↓
ID
✕
Formula
✕
Energy
✕
Age
✕
1
C
60
H
18
-601.226
58M
2
C
60
H
18
-597.550
58M
3
C
60
H
18
-594.198
58M
4
C
60
H
18
-595.860
58M
5
C
60
H
18
-594.706
58M
6
C
60
H
18
-595.719
58M
7
C
60
H
18
-596.924
58M
8
C
60
H
18
-597.862
58M
9
C
60
H
18
-595.755
58M
10
C
60
H
18
-595.314
58M
11
C
60
H
18
-594.009
58M
12
C
60
H
18
-589.931
58M
13
C
60
H
18
-593.931
58M
14
C
60
H
18
-592.196
58M
15
C
60
H
18
-595.084
58M
16
C
60
H
18
-597.082
58M
17
C
60
H
18
-596.384
58M
18
C
60
H
18
-596.571
58M
19
C
60
H
18
-596.873
58M
20
C
60
H
18
-592.840
58M
21
C
60
H
18
-596.337
58M
22
C
60
H
18
-594.138
58M
23
C
60
H
18
-598.073
58M
24
C
60
H
18
-595.946
58M
25
C
60
H
18
-593.749
58M
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