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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 326-350 out of 2180
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Time since creation (age)
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)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum stress
✕
Calculator
✕
326
C
60
H
24
0.000
vasp
327
C
60
H
24
0.000
vasp
328
C
60
H
24
0.000
vasp
329
C
60
H
24
0.000
vasp
330
C
60
H
24
0.000
vasp
331
C
60
H
24
0.000
vasp
332
C
60
H
24
0.000
vasp
333
C
60
H
24
0.000
vasp
334
C
60
H
24
0.000
vasp
335
C
60
H
24
0.000
vasp
336
C
60
H
24
0.000
vasp
337
C
60
H
24
0.000
vasp
338
C
60
H
24
0.000
vasp
339
C
60
H
24
0.001
vasp
340
C
60
H
24
0.000
vasp
341
C
60
H
24
0.000
vasp
342
C
60
H
24
0.000
vasp
343
C
60
H
24
0.000
vasp
344
C
60
H
24
0.000
vasp
345
C
60
H
24
0.000
vasp
346
C
60
H
24
0.001
vasp
347
C
60
H
24
0.000
vasp
348
C
60
H
24
0.000
vasp
349
C
60
H
24
0.000
vasp
350
C
60
H
24
0.000
vasp
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