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