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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 326-31 out of 31
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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)
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
✕
Energy
✕
Number of atoms
✕
326
C
60
H
24
-620.113
84
327
C
60
H
24
-611.381
84
328
C
60
H
24
-620.181
84
329
C
60
H
24
-620.128
84
330
C
60
H
24
-611.486
84
331
C
60
H
24
-611.495
84
332
C
60
H
24
-609.883
84
333
C
60
H
24
-607.330
84
334
C
60
H
24
-604.947
84
335
C
60
H
24
-604.968
84
336
C
60
H
24
-610.643
84
337
C
60
H
24
-607.706
84
338
C
60
H
24
-607.385
84
339
C
60
H
24
-610.450
84
340
C
60
H
24
-604.921
84
341
C
60
H
24
-608.732
84
342
C
60
H
24
-601.888
84
343
C
60
H
24
-602.531
84
344
C
60
H
24
-607.881
84
345
C
60
H
24
-607.994
84
346
C
60
H
24
-605.987
84
347
C
60
H
24
-605.320
84
348
C
60
H
24
-609.333
84
349
C
60
H
24
-607.938
84
350
C
60
H
24
-610.092
84
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