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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 401-17 out of 17
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
401
C
60
H
36
-666.354
402
C
60
H
36
-659.101
403
C
60
H
36
-659.084
404
C
60
H
36
-667.221
405
C
60
H
36
-667.223
406
C
60
H
36
-667.171
407
C
60
H
36
-667.321
408
C
60
H
36
-664.388
409
C
60
H
36
-657.192
410
C
60
H
36
-656.993
411
C
60
H
36
-662.093
412
C
60
H
36
-664.117
413
C
60
H
36
-655.819
414
C
60
H
36
-661.469
415
C
60
H
36
-666.709
416
C
60
H
36
-667.428
417
C
60
H
36
-667.323
418
C
60
H
36
-654.659
419
C
60
H
36
-652.763
420
C
60
H
36
-653.141
421
C
60
H
36
-653.027
422
C
60
H
36
-657.733
423
C
60
H
36
-667.974
424
C
60
H
36
-657.562
425
C
60
H
36
-655.066
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