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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
perms_number
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_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
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ID
✕
Mass
✕
Maximum stress
✕
Formula
✕
1
756.948
0.000
C
60
H
36
2
756.948
0.000
C
60
H
36
3
756.948
0.000
C
60
H
36
4
756.948
0.000
C
60
H
36
5
756.948
0.000
C
60
H
36
6
756.948
0.000
C
60
H
36
7
756.948
0.000
C
60
H
36
8
756.948
0.000
C
60
H
36
9
756.948
0.000
C
60
H
36
10
756.948
0.000
C
60
H
36
11
756.948
0.000
C
60
H
36
12
756.948
0.000
C
60
H
36
13
756.948
0.000
C
60
H
36
14
756.948
0.000
C
60
H
36
15
756.948
0.000
C
60
H
36
16
756.948
0.000
C
60
H
36
17
756.948
0.000
C
60
H
36
18
756.948
0.000
C
60
H
36
19
756.948
0.000
C
60
H
36
20
756.948
0.000
C
60
H
36
21
756.948
0.000
C
60
H
36
22
756.948
0.000
C
60
H
36
23
756.948
0.000
C
60
H
36
24
756.948
0.000
C
60
H
36
25
756.948
0.000
C
60
H
36
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