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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 517
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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
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25
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ID
✕
Formula
✕
Energy
✕
Age
✕
1
C
60
H
24
-618.428
54M
2
C
60
H
24
-621.687
54M
3
C
60
H
24
-618.311
54M
4
C
60
H
24
-621.514
54M
5
C
60
H
24
-619.817
54M
6
C
60
H
24
-623.329
54M
7
C
60
H
24
-621.997
54M
8
C
60
H
24
-553.820
54M
9
C
60
H
24
-620.528
54M
10
C
60
H
24
-621.168
54M
11
C
60
H
24
-620.785
54M
12
C
60
H
24
-621.324
54M
13
C
60
H
24
-618.480
54M
14
C
60
H
24
-619.357
54M
15
C
60
H
24
-618.815
54M
16
C
60
H
24
-552.041
54M
17
C
60
H
24
-617.670
54M
18
C
60
H
24
-616.418
54M
19
C
60
H
24
-554.813
54M
20
C
60
H
24
-620.064
54M
21
C
60
H
24
-619.128
54M
22
C
60
H
24
-618.747
54M
23
C
60
H
24
-620.154
54M
24
C
60
H
24
-619.367
54M
25
C
60
H
24
-620.729
54M
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