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