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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 351-31 out of 31
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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Energy
✕
Number of atoms
✕
351
C
60
H
18
8000.000
-584.608
78
352
C
60
H
18
8000.000
-585.291
78
353
C
60
H
18
8000.000
-595.336
78
354
C
60
H
18
8000.000
-592.997
78
355
C
60
H
18
8000.000
-592.332
78
356
C
60
H
18
8000.000
-592.643
78
357
C
60
H
18
8000.000
-591.695
78
358
C
60
H
18
8000.000
-591.313
78
359
C
60
H
18
8000.000
-591.722
78
360
C
60
H
18
8000.000
-596.061
78
361
C
60
H
18
8000.000
-595.935
78
362
C
60
H
18
8000.000
-594.487
78
363
C
60
H
18
8000.000
-592.310
78
364
C
60
H
18
8000.000
-595.446
78
365
C
60
H
18
8000.000
-592.614
78
366
C
60
H
18
8000.000
-596.785
78
367
C
60
H
18
8000.000
-590.950
78
368
C
60
H
18
8000.000
-594.910
78
369
C
60
H
18
8000.000
-592.296
78
370
C
60
H
18
8000.000
-589.547
78
371
C
60
H
18
8000.000
-589.423
78
372
C
60
H
18
8000.000
-592.674
78
373
C
60
H
18
8000.000
-590.476
78
374
C
60
H
18
8000.000
-592.437
78
375
C
60
H
18
8000.000
-592.253
78
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