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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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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Volume
✕
401
C
60
H
18
TTT
8000.000
402
C
60
H
18
TTT
8000.000
403
C
60
H
18
TTT
8000.000
404
C
60
H
18
TTT
8000.000
405
C
60
H
18
TTT
8000.000
406
C
60
H
18
TTT
8000.000
407
C
60
H
18
TTT
8000.000
408
C
60
H
18
TTT
8000.000
409
C
60
H
18
TTT
8000.000
410
C
60
H
18
TTT
8000.000
411
C
60
H
18
TTT
8000.000
412
C
60
H
18
TTT
8000.000
413
C
60
H
18
TTT
8000.000
414
C
60
H
18
TTT
8000.000
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