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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)
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
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Volume
✕
1
C
60
H
18
vasp
8000.000
2
C
60
H
18
vasp
7502.572
3
C
60
H
18
vasp
4843.699
4
C
60
H
18
vasp
8000.000
5
C
60
H
18
vasp
4901.317
6
C
60
H
18
vasp
3491.818
7
C
60
H
18
vasp
7583.240
8
C
60
H
18
vasp
4326.471
9
C
60
H
18
vasp
8000.000
10
C
60
H
18
vasp
3306.728
11
C
60
H
18
vasp
3208.464
12
C
60
H
18
vasp
4843.897
13
C
60
H
18
vasp
4350.536
14
C
60
H
18
vasp
4919.381
15
C
60
H
18
vasp
5597.694
16
C
60
H
18
vasp
4564.732
17
C
60
H
18
vasp
7498.766
18
C
60
H
18
vasp
8000.000
19
C
60
H
18
vasp
8000.000
20
C
60
H
18
vasp
8000.000
21
C
60
H
18
vasp
5184.820
22
C
60
H
18
vasp
8000.000
23
C
60
H
18
vasp
8000.000
24
C
60
H
18
vasp
4740.028
25
C
60
H
18
vasp
8000.000
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