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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
✕
Calculator
✕
Username
✕
351
C
60
H
18
vasp
mse-gucc
352
C
60
H
18
vasp
mse-gucc
353
C
60
H
18
vasp
mse-gucc
354
C
60
H
18
vasp
mse-gucc
355
C
60
H
18
vasp
mse-gucc
356
C
60
H
18
vasp
mse-gucc
357
C
60
H
18
vasp
mse-gucc
358
C
60
H
18
vasp
mse-gucc
359
C
60
H
18
vasp
mse-gucc
360
C
60
H
18
vasp
mse-gucc
361
C
60
H
18
vasp
mse-gucc
362
C
60
H
18
vasp
mse-gucc
363
C
60
H
18
vasp
mse-gucc
364
C
60
H
18
vasp
mse-gucc
365
C
60
H
18
vasp
mse-gucc
366
C
60
H
18
vasp
mse-gucc
367
C
60
H
18
vasp
mse-gucc
368
C
60
H
18
vasp
mse-gucc
369
C
60
H
18
vasp
mse-gucc
370
C
60
H
18
vasp
mse-gucc
371
C
60
H
18
vasp
mse-gucc
372
C
60
H
18
vasp
mse-gucc
373
C
60
H
18
vasp
mse-gucc
374
C
60
H
18
vasp
mse-gucc
375
C
60
H
18
vasp
mse-gucc
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