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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 1-25 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)
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
10
25
50
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200
ID
✕
Formula
✕
Mass
✕
505
C
60
H
36
756.948
408
C
60
H
36
756.948
324
C
60
H
36
756.948
467
C
60
H
36
756.948
433
C
60
H
36
756.948
434
C
60
H
36
756.948
423
C
60
H
36
756.948
504
C
60
H
36
756.948
435
C
60
H
36
756.948
438
C
60
H
36
756.948
471
C
60
H
36
756.948
441
C
60
H
36
756.948
442
C
60
H
36
756.948
470
C
60
H
36
756.948
257
C
60
H
36
756.948
316
C
60
H
36
756.948
335
C
60
H
36
756.948
358
C
60
H
36
756.948
365
C
60
H
36
756.948
503
C
60
H
36
756.948
388
C
60
H
36
756.948
436
C
60
H
36
756.948
309
C
60
H
36
756.948
331
C
60
H
36
756.948
360
C
60
H
36
756.948
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