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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 127
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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
✕
Volume
✕
Age
✕
1
C
60
H
24
7652.244
58M
2
C
60
H
24
5086.352
58M
3
C
60
H
24
5099.068
58M
4
C
60
H
24
4496.830
58M
5
C
60
H
24
7807.719
58M
6
C
60
H
24
4132.325
58M
7
C
60
H
24
6310.179
58M
8
C
60
H
24
1365.100
58M
9
C
60
H
24
7815.418
58M
10
C
60
H
24
5994.587
58M
11
C
60
H
24
8000.000
58M
12
C
60
H
24
7380.108
58M
13
C
60
H
24
4421.837
58M
14
C
60
H
24
5343.978
58M
15
C
60
H
24
5115.069
58M
16
C
60
H
24
1456.903
58M
17
C
60
H
24
6363.060
58M
18
C
60
H
24
8000.000
58M
19
C
60
H
24
1435.733
58M
20
C
60
H
24
4242.784
58M
21
C
60
H
24
4819.303
58M
22
C
60
H
24
7132.046
58M
23
C
60
H
24
4067.095
58M
24
C
60
H
24
7466.286
58M
25
C
60
H
24
6167.320
58M
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