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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 376-400 out of 594
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Time since creation (age)
ASE-calculator name (calculator)
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
✕
376
C
60
H
18
0.000
377
C
60
H
18
0.000
378
C
60
H
18
0.000
379
C
60
H
18
0.000
380
C
60
H
18
0.000
381
C
60
H
18
0.000
382
C
60
H
18
0.000
383
C
60
H
18
0.000
384
C
60
H
18
0.000
385
C
60
H
18
0.000
386
C
60
H
18
0.000
387
C
60
H
18
0.000
388
C
60
H
18
0.000
389
C
60
H
18
0.000
390
C
60
H
18
0.000
391
C
60
H
18
0.000
392
C
60
H
18
0.000
393
C
60
H
18
0.000
394
C
60
H
18
0.000
395
C
60
H
18
0.000
396
C
60
H
18
0.000
397
C
60
H
18
0.000
398
C
60
H
18
0.000
399
C
60
H
18
0.000
400
C
60
H
18
0.000
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