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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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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Volume
✕
351
C
60
H
18
53M
8000.000
352
C
60
H
18
53M
8000.000
353
C
60
H
18
53M
8000.000
354
C
60
H
18
53M
8000.000
355
C
60
H
18
53M
8000.000
356
C
60
H
18
53M
8000.000
357
C
60
H
18
53M
8000.000
358
C
60
H
18
53M
8000.000
359
C
60
H
18
53M
8000.000
360
C
60
H
18
53M
8000.000
361
C
60
H
18
53M
8000.000
362
C
60
H
18
53M
8000.000
363
C
60
H
18
53M
8000.000
364
C
60
H
18
53M
8000.000
365
C
60
H
18
53M
8000.000
366
C
60
H
18
53M
8000.000
367
C
60
H
18
53M
8000.000
368
C
60
H
18
53M
8000.000
369
C
60
H
18
53M
8000.000
370
C
60
H
18
53M
8000.000
371
C
60
H
18
53M
8000.000
372
C
60
H
18
53M
8000.000
373
C
60
H
18
53M
8000.000
374
C
60
H
18
53M
8000.000
375
C
60
H
18
53M
8000.000
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