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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 351-375 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
✕
351
C
60
H
24
-607.766
352
C
60
H
24
-604.622
353
C
60
H
24
-609.753
354
C
60
H
24
-606.873
355
C
60
H
24
-600.788
356
C
60
H
24
-601.061
357
C
60
H
24
-607.804
358
C
60
H
24
-604.691
359
C
60
H
24
-607.130
360
C
60
H
24
-606.809
361
C
60
H
24
-605.172
362
C
60
H
24
-619.681
363
C
60
H
24
-618.890
364
C
60
H
24
-618.080
365
C
60
H
24
-618.923
366
C
60
H
24
-618.820
367
C
60
H
24
-618.175
368
C
60
H
24
-615.016
369
C
60
H
24
-610.618
370
C
60
H
24
-610.667
371
C
60
H
24
-608.266
372
C
60
H
24
-621.275
373
C
60
H
24
-612.210
374
C
60
H
24
-611.519
375
C
60
H
24
-619.229
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