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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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
1
C
60
H
18
0.010
mse-gucc
2
C
60
H
18
0.103
mse-gucc
3
C
60
H
18
0.514
mse-gucc
4
C
60
H
18
0.010
mse-gucc
5
C
60
H
18
0.777
mse-gucc
6
C
60
H
18
0.842
mse-gucc
7
C
60
H
18
0.043
mse-gucc
8
C
60
H
18
0.877
mse-gucc
9
C
60
H
18
0.009
mse-gucc
10
C
60
H
18
0.692
mse-gucc
11
C
60
H
18
0.295
mse-gucc
12
C
60
H
18
2.070
mse-gucc
13
C
60
H
18
0.668
mse-gucc
14
C
60
H
18
1.121
mse-gucc
15
C
60
H
18
0.866
mse-gucc
16
C
60
H
18
0.389
mse-gucc
17
C
60
H
18
0.062
mse-gucc
18
C
60
H
18
0.009
mse-gucc
19
C
60
H
18
0.008
mse-gucc
20
C
60
H
18
0.010
mse-gucc
21
C
60
H
18
1.042
mse-gucc
22
C
60
H
18
0.009
mse-gucc
23
C
60
H
18
0.008
mse-gucc
24
C
60
H
18
0.579
mse-gucc
25
C
60
H
18
0.010
mse-gucc
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