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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 401-414 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
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Age
✕
401
C
60
H
18
-590.184
52M
402
C
60
H
18
-597.112
52M
403
C
60
H
18
-595.513
52M
404
C
60
H
18
-586.798
52M
405
C
60
H
18
-588.764
52M
406
C
60
H
18
-596.461
52M
407
C
60
H
18
-591.047
52M
408
C
60
H
18
-590.071
52M
409
C
60
H
18
-595.205
52M
410
C
60
H
18
-594.495
52M
411
C
60
H
18
-596.273
52M
412
C
60
H
18
-596.171
52M
413
C
60
H
18
-598.488
52M
414
C
60
H
18
-594.418
52M
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