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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)
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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
1
C
60
H
24
7652.244
84
2
C
60
H
24
5086.352
84
3
C
60
H
24
5099.068
84
4
C
60
H
24
4496.830
84
5
C
60
H
24
7807.719
84
6
C
60
H
24
4132.325
84
7
C
60
H
24
6310.179
84
8
C
60
H
24
1365.100
84
9
C
60
H
24
7815.418
84
10
C
60
H
24
5994.587
84
11
C
60
H
24
8000.000
84
12
C
60
H
24
7380.108
84
13
C
60
H
24
4421.837
84
14
C
60
H
24
5343.978
84
15
C
60
H
24
5115.069
84
16
C
60
H
24
1456.903
84
17
C
60
H
24
6363.060
84
18
C
60
H
24
8000.000
84
19
C
60
H
24
1435.733
84
20
C
60
H
24
4242.784
84
21
C
60
H
24
4819.303
84
22
C
60
H
24
7132.046
84
23
C
60
H
24
4067.095
84
24
C
60
H
24
7466.286
84
25
C
60
H
24
6167.320
84
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