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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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Mass
✕
PBC
✕
Energy
✕
C
60
H
18
738.804
TTT
-601.226
C
60
H
18
738.804
TTT
-597.550
C
60
H
18
738.804
TTT
-594.198
C
60
H
18
738.804
TTT
-595.860
C
60
H
18
738.804
TTT
-594.706
C
60
H
18
738.804
TTT
-595.719
C
60
H
18
738.804
TTT
-596.924
C
60
H
18
738.804
TTT
-597.862
C
60
H
18
738.804
TTT
-595.755
C
60
H
18
738.804
TTT
-595.314
C
60
H
18
738.804
TTT
-594.009
C
60
H
18
738.804
TTT
-589.931
C
60
H
18
738.804
TTT
-593.931
C
60
H
18
738.804
TTT
-592.196
C
60
H
18
738.804
TTT
-595.084
C
60
H
18
738.804
TTT
-597.082
C
60
H
18
738.804
TTT
-596.384
C
60
H
18
738.804
TTT
-596.571
C
60
H
18
738.804
TTT
-596.873
C
60
H
18
738.804
TTT
-592.840
C
60
H
18
738.804
TTT
-596.337
C
60
H
18
738.804
TTT
-594.138
C
60
H
18
738.804
TTT
-598.073
C
60
H
18
738.804
TTT
-595.946
C
60
H
18
738.804
TTT
-593.749
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