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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 326-350 out of 414
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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
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200
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ID
✕
Formula
✕
Energy
✕
326
C
60
H
24
-620.113
327
C
60
H
24
-611.381
328
C
60
H
24
-620.181
329
C
60
H
24
-620.128
330
C
60
H
24
-611.486
331
C
60
H
24
-611.495
332
C
60
H
24
-609.883
333
C
60
H
24
-607.330
334
C
60
H
24
-604.947
335
C
60
H
24
-604.968
336
C
60
H
24
-610.643
337
C
60
H
24
-607.706
338
C
60
H
24
-607.385
339
C
60
H
24
-610.450
340
C
60
H
24
-604.921
341
C
60
H
24
-608.732
342
C
60
H
24
-601.888
343
C
60
H
24
-602.531
344
C
60
H
24
-607.881
345
C
60
H
24
-607.994
346
C
60
H
24
-605.987
347
C
60
H
24
-605.320
348
C
60
H
24
-609.333
349
C
60
H
24
-607.938
350
C
60
H
24
-610.092
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