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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 301-325 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
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
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Charge
✕
301
C
60
H
18
0.000
302
C
60
H
18
0.000
303
C
60
H
18
0.000
304
C
60
H
18
0.000
305
C
60
H
18
0.000
306
C
60
H
18
0.000
307
C
60
H
18
0.000
308
C
60
H
18
0.000
309
C
60
H
18
0.000
310
C
60
H
18
0.000
311
C
60
H
18
0.000
312
C
60
H
18
0.000
313
C
60
H
18
0.000
314
C
60
H
18
0.000
315
C
60
H
18
0.000
316
C
60
H
18
0.000
317
C
60
H
18
0.000
318
C
60
H
18
0.000
319
C
60
H
18
0.000
320
C
60
H
18
0.000
321
C
60
H
18
0.000
322
C
60
H
18
0.000
323
C
60
H
18
0.000
324
C
60
H
18
0.000
325
C
60
H
18
0.000
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