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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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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
✕
Age
✕
1
C
60
H
18
0.000
8000.000
53M
2
C
60
H
18
0.000
7502.572
53M
3
C
60
H
18
0.001
4843.699
53M
4
C
60
H
18
0.000
8000.000
53M
5
C
60
H
18
0.001
4901.317
53M
6
C
60
H
18
0.001
3491.818
53M
7
C
60
H
18
0.000
7583.240
53M
8
C
60
H
18
0.001
4326.471
53M
9
C
60
H
18
0.000
8000.000
53M
10
C
60
H
18
0.001
3306.728
53M
11
C
60
H
18
0.001
3208.464
53M
12
C
60
H
18
0.001
4843.897
53M
13
C
60
H
18
0.002
4350.536
53M
14
C
60
H
18
0.005
4919.381
53M
15
C
60
H
18
0.001
5597.694
53M
16
C
60
H
18
0.001
4564.732
53M
17
C
60
H
18
0.000
7498.766
53M
18
C
60
H
18
0.000
8000.000
53M
19
C
60
H
18
0.000
8000.000
53M
20
C
60
H
18
0.000
8000.000
53M
21
C
60
H
18
0.003
5184.820
53M
22
C
60
H
18
0.000
8000.000
53M
23
C
60
H
18
0.000
8000.000
53M
24
C
60
H
18
0.001
4740.028
53M
25
C
60
H
18
0.000
8000.000
53M
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