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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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
Energy
✕
1
C
60
H
18
-601.226
2
C
60
H
18
-597.550
3
C
60
H
18
-594.198
4
C
60
H
18
-595.860
5
C
60
H
18
-594.706
6
C
60
H
18
-595.719
7
C
60
H
18
-596.924
8
C
60
H
18
-597.862
9
C
60
H
18
-595.755
10
C
60
H
18
-595.314
11
C
60
H
18
-594.009
12
C
60
H
18
-589.931
13
C
60
H
18
-593.931
14
C
60
H
18
-592.196
15
C
60
H
18
-595.084
16
C
60
H
18
-597.082
17
C
60
H
18
-596.384
18
C
60
H
18
-596.571
19
C
60
H
18
-596.873
20
C
60
H
18
-592.840
21
C
60
H
18
-596.337
22
C
60
H
18
-594.138
23
C
60
H
18
-598.073
24
C
60
H
18
-595.946
25
C
60
H
18
-593.749
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