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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 301-325 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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Username
✕
301
C
60
H
18
mse-gucc
302
C
60
H
18
mse-gucc
303
C
60
H
18
mse-gucc
304
C
60
H
18
mse-gucc
305
C
60
H
18
mse-gucc
306
C
60
H
18
mse-gucc
307
C
60
H
18
mse-gucc
308
C
60
H
18
mse-gucc
309
C
60
H
18
mse-gucc
310
C
60
H
18
mse-gucc
311
C
60
H
18
mse-gucc
312
C
60
H
18
mse-gucc
313
C
60
H
18
mse-gucc
314
C
60
H
18
mse-gucc
315
C
60
H
18
mse-gucc
316
C
60
H
18
mse-gucc
317
C
60
H
18
mse-gucc
318
C
60
H
18
mse-gucc
319
C
60
H
18
mse-gucc
320
C
60
H
18
mse-gucc
321
C
60
H
18
mse-gucc
322
C
60
H
18
mse-gucc
323
C
60
H
18
mse-gucc
324
C
60
H
18
mse-gucc
325
C
60
H
18
mse-gucc
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