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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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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
50
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ID
✕
Formula
✕
Energy
✕
Age
✕
1
C
60
H
24
-618.428
58M
2
C
60
H
24
-621.687
58M
3
C
60
H
24
-618.311
58M
4
C
60
H
24
-621.514
58M
5
C
60
H
24
-619.817
58M
6
C
60
H
24
-623.329
58M
7
C
60
H
24
-621.997
58M
8
C
60
H
24
-553.820
58M
9
C
60
H
24
-620.528
58M
10
C
60
H
24
-621.168
58M
11
C
60
H
24
-620.785
58M
12
C
60
H
24
-621.324
58M
13
C
60
H
24
-618.480
58M
14
C
60
H
24
-619.357
58M
15
C
60
H
24
-618.815
58M
16
C
60
H
24
-552.041
58M
17
C
60
H
24
-617.670
58M
18
C
60
H
24
-616.418
58M
19
C
60
H
24
-554.813
58M
20
C
60
H
24
-620.064
58M
21
C
60
H
24
-619.128
58M
22
C
60
H
24
-618.747
58M
23
C
60
H
24
-620.154
58M
24
C
60
H
24
-619.367
58M
25
C
60
H
24
-620.729
58M
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