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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 31
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
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
✕
Volume
✕
Energy
✕
Charge
✕
C
60
H
18
8000.000
-601.226
0.000
C
60
H
18
7502.572
-597.550
0.000
C
60
H
18
4843.699
-594.198
0.000
C
60
H
18
8000.000
-595.860
0.000
C
60
H
18
4901.317
-594.706
0.000
C
60
H
18
3491.818
-595.719
0.000
C
60
H
18
7583.240
-596.924
0.000
C
60
H
18
4326.471
-597.862
0.000
C
60
H
18
8000.000
-595.755
0.000
C
60
H
18
3306.728
-595.314
0.000
C
60
H
18
3208.464
-594.009
0.000
C
60
H
18
4843.897
-589.931
0.000
C
60
H
18
4350.536
-593.931
0.000
C
60
H
18
4919.381
-592.196
0.000
C
60
H
18
5597.694
-595.084
0.000
C
60
H
18
4564.732
-597.082
0.000
C
60
H
18
7498.766
-596.384
0.000
C
60
H
18
8000.000
-596.571
0.000
C
60
H
18
8000.000
-596.873
0.000
C
60
H
18
8000.000
-592.840
0.000
C
60
H
18
5184.820
-596.337
0.000
C
60
H
18
8000.000
-594.138
0.000
C
60
H
18
8000.000
-598.073
0.000
C
60
H
18
4740.028
-595.946
0.000
C
60
H
18
8000.000
-593.749
0.000
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