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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 1-18 out of 18
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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
55M
8000.000
2
C
60
H
18
55M
7502.572
3
C
60
H
18
55M
4843.699
4
C
60
H
18
55M
8000.000
5
C
60
H
18
55M
4901.317
6
C
60
H
18
55M
3491.818
7
C
60
H
18
55M
7583.240
8
C
60
H
18
55M
4326.471
9
C
60
H
18
55M
8000.000
10
C
60
H
18
55M
3306.728
11
C
60
H
18
55M
3208.464
12
C
60
H
18
55M
4843.897
13
C
60
H
18
55M
4350.536
14
C
60
H
18
55M
4919.381
15
C
60
H
18
55M
5597.694
16
C
60
H
18
55M
4564.732
17
C
60
H
18
55M
7498.766
18
C
60
H
18
55M
8000.000
19
C
60
H
18
55M
8000.000
20
C
60
H
18
55M
8000.000
21
C
60
H
18
55M
5184.820
22
C
60
H
18
55M
8000.000
23
C
60
H
18
55M
8000.000
24
C
60
H
18
55M
4740.028
25
C
60
H
18
55M
8000.000
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