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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)
Total energy (energy)
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
✕
Number of atoms
✕
351
C
60
H
18
8000.000
78
352
C
60
H
18
8000.000
78
353
C
60
H
18
8000.000
78
354
C
60
H
18
8000.000
78
355
C
60
H
18
8000.000
78
356
C
60
H
18
8000.000
78
357
C
60
H
18
8000.000
78
358
C
60
H
18
8000.000
78
359
C
60
H
18
8000.000
78
360
C
60
H
18
8000.000
78
361
C
60
H
18
8000.000
78
362
C
60
H
18
8000.000
78
363
C
60
H
18
8000.000
78
364
C
60
H
18
8000.000
78
365
C
60
H
18
8000.000
78
366
C
60
H
18
8000.000
78
367
C
60
H
18
8000.000
78
368
C
60
H
18
8000.000
78
369
C
60
H
18
8000.000
78
370
C
60
H
18
8000.000
78
371
C
60
H
18
8000.000
78
372
C
60
H
18
8000.000
78
373
C
60
H
18
8000.000
78
374
C
60
H
18
8000.000
78
375
C
60
H
18
8000.000
78
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