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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)
Total energy (energy)
Uniqe row ID (id)
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)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
Volume
✕
Maximum force
✕
C
60
H
18
0.000
8000.000
0.010
C
60
H
18
0.000
7502.572
0.103
C
60
H
18
0.000
4843.699
0.514
C
60
H
18
0.000
8000.000
0.010
C
60
H
18
0.000
4901.317
0.777
C
60
H
18
0.000
3491.818
0.842
C
60
H
18
0.000
7583.240
0.043
C
60
H
18
0.000
4326.471
0.877
C
60
H
18
0.000
8000.000
0.009
C
60
H
18
0.000
3306.728
0.692
C
60
H
18
0.000
3208.464
0.295
C
60
H
18
0.000
4843.897
2.070
C
60
H
18
0.000
4350.536
0.668
C
60
H
18
0.000
4919.381
1.121
C
60
H
18
0.000
5597.694
0.866
C
60
H
18
0.000
4564.732
0.389
C
60
H
18
0.000
7498.766
0.062
C
60
H
18
0.000
8000.000
0.009
C
60
H
18
0.000
8000.000
0.008
C
60
H
18
0.000
8000.000
0.010
C
60
H
18
0.000
5184.820
1.042
C
60
H
18
0.000
8000.000
0.009
C
60
H
18
0.000
8000.000
0.008
C
60
H
18
0.000
4740.028
0.579
C
60
H
18
0.000
8000.000
0.010
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