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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)
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
✕
Charge
✕
1
C
60
H
24
7652.244
0.000
2
C
60
H
24
5086.352
0.000
3
C
60
H
24
5099.068
0.000
4
C
60
H
24
4496.830
0.000
5
C
60
H
24
7807.719
0.000
6
C
60
H
24
4132.325
0.000
7
C
60
H
24
6310.179
0.000
8
C
60
H
24
1365.100
0.000
9
C
60
H
24
7815.418
0.000
10
C
60
H
24
5994.587
0.000
11
C
60
H
24
8000.000
0.000
12
C
60
H
24
7380.108
0.000
13
C
60
H
24
4421.837
0.000
14
C
60
H
24
5343.978
0.000
15
C
60
H
24
5115.069
0.000
16
C
60
H
24
1456.903
0.000
17
C
60
H
24
6363.060
0.000
18
C
60
H
24
8000.000
0.000
19
C
60
H
24
1435.733
0.000
20
C
60
H
24
4242.784
0.000
21
C
60
H
24
4819.303
0.000
22
C
60
H
24
7132.046
0.000
23
C
60
H
24
4067.095
0.000
24
C
60
H
24
7466.286
0.000
25
C
60
H
24
6167.320
0.000
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