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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 276-300 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
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
276
C
60
H
24
-620.369
277
C
60
H
24
-617.386
278
C
60
H
24
-615.486
279
C
60
H
24
-620.570
280
C
60
H
24
-615.573
281
C
60
H
24
-609.022
282
C
60
H
24
-610.730
283
C
60
H
24
-609.542
284
C
60
H
24
-621.780
285
C
60
H
24
-614.845
286
C
60
H
24
-610.492
287
C
60
H
24
-618.636
288
C
60
H
24
-613.678
289
C
60
H
24
-619.016
290
C
60
H
24
-610.949
291
C
60
H
24
-611.496
292
C
60
H
24
-611.451
293
C
60
H
24
-614.526
294
C
60
H
24
-619.904
295
C
60
H
24
-619.122
296
C
60
H
24
-610.611
297
C
60
H
24
-607.225
298
C
60
H
24
-621.125
299
C
60
H
24
-617.979
300
C
60
H
24
-617.970
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