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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 517
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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
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Volume
✕
1
C
60
H
18
56M
8000.000
2
C
60
H
18
56M
7502.572
3
C
60
H
18
56M
4843.699
4
C
60
H
18
56M
8000.000
5
C
60
H
18
56M
4901.317
6
C
60
H
18
56M
3491.818
7
C
60
H
18
56M
7583.240
8
C
60
H
18
56M
4326.471
9
C
60
H
18
56M
8000.000
10
C
60
H
18
56M
3306.728
11
C
60
H
18
56M
3208.464
12
C
60
H
18
56M
4843.897
13
C
60
H
18
56M
4350.536
14
C
60
H
18
56M
4919.381
15
C
60
H
18
56M
5597.694
16
C
60
H
18
56M
4564.732
17
C
60
H
18
56M
7498.766
18
C
60
H
18
56M
8000.000
19
C
60
H
18
56M
8000.000
20
C
60
H
18
56M
8000.000
21
C
60
H
18
56M
5184.820
22
C
60
H
18
56M
8000.000
23
C
60
H
18
56M
8000.000
24
C
60
H
18
56M
4740.028
25
C
60
H
18
56M
8000.000
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