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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 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Mass
✕
Maximum stress
✕
Formula
✕
1
738.804
0.000
C
60
H
18
2
738.804
0.000
C
60
H
18
3
738.804
0.001
C
60
H
18
4
738.804
0.000
C
60
H
18
5
738.804
0.001
C
60
H
18
6
738.804
0.001
C
60
H
18
7
738.804
0.000
C
60
H
18
8
738.804
0.001
C
60
H
18
9
738.804
0.000
C
60
H
18
10
738.804
0.001
C
60
H
18
11
738.804
0.001
C
60
H
18
12
738.804
0.001
C
60
H
18
13
738.804
0.002
C
60
H
18
14
738.804
0.005
C
60
H
18
15
738.804
0.001
C
60
H
18
16
738.804
0.001
C
60
H
18
17
738.804
0.000
C
60
H
18
18
738.804
0.000
C
60
H
18
19
738.804
0.000
C
60
H
18
20
738.804
0.000
C
60
H
18
21
738.804
0.003
C
60
H
18
22
738.804
0.000
C
60
H
18
23
738.804
0.000
C
60
H
18
24
738.804
0.001
C
60
H
18
25
738.804
0.000
C
60
H
18
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