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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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ID
✕
Formula
✕
Energy
✕
Username
✕
1
C
60
H
18
-601.226
mse-gucc
2
C
60
H
18
-597.550
mse-gucc
3
C
60
H
18
-594.198
mse-gucc
4
C
60
H
18
-595.860
mse-gucc
5
C
60
H
18
-594.706
mse-gucc
6
C
60
H
18
-595.719
mse-gucc
7
C
60
H
18
-596.924
mse-gucc
8
C
60
H
18
-597.862
mse-gucc
9
C
60
H
18
-595.755
mse-gucc
10
C
60
H
18
-595.314
mse-gucc
11
C
60
H
18
-594.009
mse-gucc
12
C
60
H
18
-589.931
mse-gucc
13
C
60
H
18
-593.931
mse-gucc
14
C
60
H
18
-592.196
mse-gucc
15
C
60
H
18
-595.084
mse-gucc
16
C
60
H
18
-597.082
mse-gucc
17
C
60
H
18
-596.384
mse-gucc
18
C
60
H
18
-596.571
mse-gucc
19
C
60
H
18
-596.873
mse-gucc
20
C
60
H
18
-592.840
mse-gucc
21
C
60
H
18
-596.337
mse-gucc
22
C
60
H
18
-594.138
mse-gucc
23
C
60
H
18
-598.073
mse-gucc
24
C
60
H
18
-595.946
mse-gucc
25
C
60
H
18
-593.749
mse-gucc
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