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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Username
✕
Calculator
✕
351
C
60
H
18
mse-gucc
vasp
352
C
60
H
18
mse-gucc
vasp
353
C
60
H
18
mse-gucc
vasp
354
C
60
H
18
mse-gucc
vasp
355
C
60
H
18
mse-gucc
vasp
356
C
60
H
18
mse-gucc
vasp
357
C
60
H
18
mse-gucc
vasp
358
C
60
H
18
mse-gucc
vasp
359
C
60
H
18
mse-gucc
vasp
360
C
60
H
18
mse-gucc
vasp
361
C
60
H
18
mse-gucc
vasp
362
C
60
H
18
mse-gucc
vasp
363
C
60
H
18
mse-gucc
vasp
364
C
60
H
18
mse-gucc
vasp
365
C
60
H
18
mse-gucc
vasp
366
C
60
H
18
mse-gucc
vasp
367
C
60
H
18
mse-gucc
vasp
368
C
60
H
18
mse-gucc
vasp
369
C
60
H
18
mse-gucc
vasp
370
C
60
H
18
mse-gucc
vasp
371
C
60
H
18
mse-gucc
vasp
372
C
60
H
18
mse-gucc
vasp
373
C
60
H
18
mse-gucc
vasp
374
C
60
H
18
mse-gucc
vasp
375
C
60
H
18
mse-gucc
vasp
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