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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
perms_number
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 426-450 out of 517
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Time since creation (age)
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)
Volume of unit cell (volume)
Rows: 25
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25
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200
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ID
✕
Formula
✕
Charge
✕
Calculator
✕
426
C
60
H
36
0.000
vasp
427
C
60
H
36
0.000
vasp
428
C
60
H
36
0.000
vasp
429
C
60
H
36
0.000
vasp
430
C
60
H
36
0.000
vasp
431
C
60
H
36
0.000
vasp
432
C
60
H
36
0.000
vasp
433
C
60
H
36
0.000
vasp
434
C
60
H
36
0.000
vasp
435
C
60
H
36
0.000
vasp
436
C
60
H
36
0.000
vasp
437
C
60
H
36
0.000
vasp
438
C
60
H
36
0.000
vasp
439
C
60
H
36
0.000
vasp
440
C
60
H
36
0.000
vasp
441
C
60
H
36
0.000
vasp
442
C
60
H
36
0.000
vasp
443
C
60
H
36
0.000
vasp
444
C
60
H
36
0.000
vasp
445
C
60
H
36
0.000
vasp
446
C
60
H
36
0.000
vasp
447
C
60
H
36
0.000
vasp
448
C
60
H
36
0.000
vasp
449
C
60
H
36
0.000
vasp
450
C
60
H
36
0.000
vasp
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