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