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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 1-17 out of 17
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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)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
1
C
60
H
18
8000.000
78
2
C
60
H
18
7502.572
78
3
C
60
H
18
4843.699
78
4
C
60
H
18
8000.000
78
5
C
60
H
18
4901.317
78
6
C
60
H
18
3491.818
78
7
C
60
H
18
7583.240
78
8
C
60
H
18
4326.471
78
9
C
60
H
18
8000.000
78
10
C
60
H
18
3306.728
78
11
C
60
H
18
3208.464
78
12
C
60
H
18
4843.897
78
13
C
60
H
18
4350.536
78
14
C
60
H
18
4919.381
78
15
C
60
H
18
5597.694
78
16
C
60
H
18
4564.732
78
17
C
60
H
18
7498.766
78
18
C
60
H
18
8000.000
78
19
C
60
H
18
8000.000
78
20
C
60
H
18
8000.000
78
21
C
60
H
18
5184.820
78
22
C
60
H
18
8000.000
78
23
C
60
H
18
8000.000
78
24
C
60
H
18
4740.028
78
25
C
60
H
18
8000.000
78
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