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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 351-375 out of 414
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Time since creation (age)
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
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200
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ID
✕
Formula
✕
Energy
✕
351
C
60
H
18
-584.608
352
C
60
H
18
-585.291
353
C
60
H
18
-595.336
354
C
60
H
18
-592.997
355
C
60
H
18
-592.332
356
C
60
H
18
-592.643
357
C
60
H
18
-591.695
358
C
60
H
18
-591.313
359
C
60
H
18
-591.722
360
C
60
H
18
-596.061
361
C
60
H
18
-595.935
362
C
60
H
18
-594.487
363
C
60
H
18
-592.310
364
C
60
H
18
-595.446
365
C
60
H
18
-592.614
366
C
60
H
18
-596.785
367
C
60
H
18
-590.950
368
C
60
H
18
-594.910
369
C
60
H
18
-592.296
370
C
60
H
18
-589.547
371
C
60
H
18
-589.423
372
C
60
H
18
-592.674
373
C
60
H
18
-590.476
374
C
60
H
18
-592.437
375
C
60
H
18
-592.253
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