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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)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Volume
✕
Number of atoms
✕
Mass
✕
1
C
60
H
18
0.000
8000.000
78
738.804
2
C
60
H
18
0.000
7502.572
78
738.804
3
C
60
H
18
0.001
4843.699
78
738.804
4
C
60
H
18
0.000
8000.000
78
738.804
5
C
60
H
18
0.001
4901.317
78
738.804
6
C
60
H
18
0.001
3491.818
78
738.804
7
C
60
H
18
0.000
7583.240
78
738.804
8
C
60
H
18
0.001
4326.471
78
738.804
9
C
60
H
18
0.000
8000.000
78
738.804
10
C
60
H
18
0.001
3306.728
78
738.804
11
C
60
H
18
0.001
3208.464
78
738.804
12
C
60
H
18
0.001
4843.897
78
738.804
13
C
60
H
18
0.002
4350.536
78
738.804
14
C
60
H
18
0.005
4919.381
78
738.804
15
C
60
H
18
0.001
5597.694
78
738.804
16
C
60
H
18
0.001
4564.732
78
738.804
17
C
60
H
18
0.000
7498.766
78
738.804
18
C
60
H
18
0.000
8000.000
78
738.804
19
C
60
H
18
0.000
8000.000
78
738.804
20
C
60
H
18
0.000
8000.000
78
738.804
21
C
60
H
18
0.003
5184.820
78
738.804
22
C
60
H
18
0.000
8000.000
78
738.804
23
C
60
H
18
0.000
8000.000
78
738.804
24
C
60
H
18
0.001
4740.028
78
738.804
25
C
60
H
18
0.000
8000.000
78
738.804
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