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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
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ID
✕
Formula
✕
Energy
✕
Age
✕
1
C
60
H
24
-618.428
53M
2
C
60
H
24
-621.687
53M
3
C
60
H
24
-618.311
53M
4
C
60
H
24
-621.514
53M
5
C
60
H
24
-619.817
53M
6
C
60
H
24
-623.329
53M
7
C
60
H
24
-621.997
53M
8
C
60
H
24
-553.820
53M
9
C
60
H
24
-620.528
53M
10
C
60
H
24
-621.168
53M
11
C
60
H
24
-620.785
53M
12
C
60
H
24
-621.324
53M
13
C
60
H
24
-618.480
53M
14
C
60
H
24
-619.357
53M
15
C
60
H
24
-618.815
53M
16
C
60
H
24
-552.041
53M
17
C
60
H
24
-617.670
53M
18
C
60
H
24
-616.418
53M
19
C
60
H
24
-554.813
53M
20
C
60
H
24
-620.064
53M
21
C
60
H
24
-619.128
53M
22
C
60
H
24
-618.747
53M
23
C
60
H
24
-620.154
53M
24
C
60
H
24
-619.367
53M
25
C
60
H
24
-620.729
53M
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