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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 76-100 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
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ID
✕
Formula
✕
Maximum force
✕
339
C
60
H
18
0.018
338
C
60
H
18
0.008
337
C
60
H
18
0.024
336
C
60
H
18
0.253
335
C
60
H
18
0.372
334
C
60
H
18
0.229
333
C
60
H
18
0.101
332
C
60
H
18
0.051
331
C
60
H
18
0.029
330
C
60
H
18
0.054
329
C
60
H
18
0.145
328
C
60
H
18
0.239
327
C
60
H
18
0.334
326
C
60
H
18
0.348
325
C
60
H
18
0.456
324
C
60
H
18
0.258
323
C
60
H
18
0.009
322
C
60
H
18
0.010
321
C
60
H
18
0.009
320
C
60
H
18
0.012
319
C
60
H
18
0.012
318
C
60
H
18
0.016
317
C
60
H
18
0.010
316
C
60
H
18
0.010
315
C
60
H
18
0.008
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