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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 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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25
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ID
✕
Formula
✕
Maximum force
✕
Mass
✕
414
C
60
H
24
0.010
744.852
413
C
60
H
24
0.009
744.852
412
C
60
H
24
0.017
744.852
411
C
60
H
24
0.015
744.852
410
C
60
H
24
0.016
744.852
409
C
60
H
24
0.024
744.852
408
C
60
H
24
0.021
744.852
407
C
60
H
24
0.018
744.852
406
C
60
H
24
0.010
744.852
405
C
60
H
24
0.024
744.852
404
C
60
H
24
0.020
744.852
403
C
60
H
24
0.023
744.852
402
C
60
H
24
0.105
744.852
401
C
60
H
24
0.016
744.852
400
C
60
H
24
0.013
744.852
399
C
60
H
24
0.032
744.852
398
C
60
H
24
0.014
744.852
397
C
60
H
24
0.018
744.852
396
C
60
H
24
0.023
744.852
395
C
60
H
24
0.011
744.852
394
C
60
H
24
0.015
744.852
393
C
60
H
24
0.026
744.852
392
C
60
H
24
0.025
744.852
391
C
60
H
24
0.019
744.852
390
C
60
H
24
0.033
744.852
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