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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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Time since creation (age)
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
✕
Calculator
✕
1
C
60
H
24
-618.428
vasp
2
C
60
H
24
-621.687
vasp
3
C
60
H
24
-618.311
vasp
4
C
60
H
24
-621.514
vasp
5
C
60
H
24
-619.817
vasp
6
C
60
H
24
-623.329
vasp
7
C
60
H
24
-621.997
vasp
8
C
60
H
24
-553.820
vasp
9
C
60
H
24
-620.528
vasp
10
C
60
H
24
-621.168
vasp
11
C
60
H
24
-620.785
vasp
12
C
60
H
24
-621.324
vasp
13
C
60
H
24
-618.480
vasp
14
C
60
H
24
-619.357
vasp
15
C
60
H
24
-618.815
vasp
16
C
60
H
24
-552.041
vasp
17
C
60
H
24
-617.670
vasp
18
C
60
H
24
-616.418
vasp
19
C
60
H
24
-554.813
vasp
20
C
60
H
24
-620.064
vasp
21
C
60
H
24
-619.128
vasp
22
C
60
H
24
-618.747
vasp
23
C
60
H
24
-620.154
vasp
24
C
60
H
24
-619.367
vasp
25
C
60
H
24
-620.729
vasp
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