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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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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Magnetic moment (magmom)
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
↓
ID
✕
Formula
✕
Number of atoms
✕
Charge
✕
Mass
✕
Maximum force
✕
1
C
60
H
18
78
0.000
738.804
0.010
2
C
60
H
18
78
0.000
738.804
0.103
3
C
60
H
18
78
0.000
738.804
0.514
4
C
60
H
18
78
0.000
738.804
0.010
5
C
60
H
18
78
0.000
738.804
0.777
6
C
60
H
18
78
0.000
738.804
0.842
7
C
60
H
18
78
0.000
738.804
0.043
8
C
60
H
18
78
0.000
738.804
0.877
9
C
60
H
18
78
0.000
738.804
0.009
10
C
60
H
18
78
0.000
738.804
0.692
11
C
60
H
18
78
0.000
738.804
0.295
12
C
60
H
18
78
0.000
738.804
2.070
13
C
60
H
18
78
0.000
738.804
0.668
14
C
60
H
18
78
0.000
738.804
1.121
15
C
60
H
18
78
0.000
738.804
0.866
16
C
60
H
18
78
0.000
738.804
0.389
17
C
60
H
18
78
0.000
738.804
0.062
18
C
60
H
18
78
0.000
738.804
0.009
19
C
60
H
18
78
0.000
738.804
0.008
20
C
60
H
18
78
0.000
738.804
0.010
21
C
60
H
18
78
0.000
738.804
1.042
22
C
60
H
18
78
0.000
738.804
0.009
23
C
60
H
18
78
0.000
738.804
0.008
24
C
60
H
18
78
0.000
738.804
0.579
25
C
60
H
18
78
0.000
738.804
0.010
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