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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 26-50 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
26
C
60
H
24
1.485
mse-gucc
27
C
60
H
24
1.470
mse-gucc
28
C
60
H
24
0.009
mse-gucc
29
C
60
H
24
0.006
mse-gucc
30
C
60
H
24
38.633
mse-gucc
31
C
60
H
24
0.575
mse-gucc
32
C
60
H
24
0.892
mse-gucc
33
C
60
H
24
0.010
mse-gucc
34
C
60
H
24
0.560
mse-gucc
35
C
60
H
24
0.978
mse-gucc
36
C
60
H
24
14.719
mse-gucc
37
C
60
H
24
0.234
mse-gucc
38
C
60
H
24
0.170
mse-gucc
39
C
60
H
24
0.365
mse-gucc
40
C
60
H
24
0.008
mse-gucc
41
C
60
H
24
0.342
mse-gucc
42
C
60
H
24
1.033
mse-gucc
43
C
60
H
24
0.429
mse-gucc
44
C
60
H
24
0.554
mse-gucc
45
C
60
H
24
0.830
mse-gucc
46
C
60
H
24
1.270
mse-gucc
47
C
60
H
24
1.014
mse-gucc
48
C
60
H
24
0.726
mse-gucc
49
C
60
H
24
1.096
mse-gucc
50
C
60
H
24
952.982
mse-gucc
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