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