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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)
Total energy (energy)
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
✕
Maximum force
✕
276
C
60
H
24
0.023
277
C
60
H
24
0.026
278
C
60
H
24
0.017
279
C
60
H
24
0.010
280
C
60
H
24
0.023
281
C
60
H
24
0.051
282
C
60
H
24
0.021
283
C
60
H
24
0.023
284
C
60
H
24
0.012
285
C
60
H
24
0.016
286
C
60
H
24
0.259
287
C
60
H
24
0.026
288
C
60
H
24
0.017
289
C
60
H
24
0.019
290
C
60
H
24
0.830
291
C
60
H
24
0.023
292
C
60
H
24
0.009
293
C
60
H
24
0.012
294
C
60
H
24
0.025
295
C
60
H
24
0.016
296
C
60
H
24
0.057
297
C
60
H
24
0.407
298
C
60
H
24
0.009
299
C
60
H
24
0.019
300
C
60
H
24
0.018
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