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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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
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
✕
Maximum force
✕
Charge
✕
1
C
60
H
18
0.010
0.000
2
C
60
H
18
0.103
0.000
3
C
60
H
18
0.514
0.000
4
C
60
H
18
0.010
0.000
5
C
60
H
18
0.777
0.000
6
C
60
H
18
0.842
0.000
7
C
60
H
18
0.043
0.000
8
C
60
H
18
0.877
0.000
9
C
60
H
18
0.009
0.000
10
C
60
H
18
0.692
0.000
11
C
60
H
18
0.295
0.000
12
C
60
H
18
2.070
0.000
13
C
60
H
18
0.668
0.000
14
C
60
H
18
1.121
0.000
15
C
60
H
18
0.866
0.000
16
C
60
H
18
0.389
0.000
17
C
60
H
18
0.062
0.000
18
C
60
H
18
0.009
0.000
19
C
60
H
18
0.008
0.000
20
C
60
H
18
0.010
0.000
21
C
60
H
18
1.042
0.000
22
C
60
H
18
0.009
0.000
23
C
60
H
18
0.008
0.000
24
C
60
H
18
0.579
0.000
25
C
60
H
18
0.010
0.000
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