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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 594
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum force
✕
Energy
✕
Age
✕
326
C
60
H
18
8000.000
0.348
-585.987
53M
327
C
60
H
18
8000.000
0.334
-585.637
53M
328
C
60
H
18
8000.000
0.239
-589.778
53M
329
C
60
H
18
8000.000
0.145
-590.265
53M
330
C
60
H
18
8000.000
0.054
-583.926
53M
331
C
60
H
18
8000.000
0.029
-584.300
53M
332
C
60
H
18
8000.000
0.051
-586.606
53M
333
C
60
H
18
8000.000
0.101
-586.599
53M
334
C
60
H
18
8000.000
0.229
-586.621
53M
335
C
60
H
18
8000.000
0.372
-587.112
53M
336
C
60
H
18
8000.000
0.253
-585.413
53M
337
C
60
H
18
8000.000
0.024
-585.337
53M
338
C
60
H
18
8000.000
0.008
-596.031
53M
339
C
60
H
18
8000.000
0.018
-596.111
53M
340
C
60
H
18
8000.000
0.012
-595.494
53M
341
C
60
H
18
8000.000
0.011
-593.057
53M
342
C
60
H
18
8000.000
0.014
-591.502
53M
343
C
60
H
18
8000.000
0.016
-591.422
53M
344
C
60
H
18
8000.000
0.030
-595.352
53M
345
C
60
H
18
8000.000
0.010
-592.454
53M
346
C
60
H
18
8000.000
0.008
-593.764
53M
347
C
60
H
18
8000.000
0.007
-595.722
53M
348
C
60
H
18
8000.000
0.022
-591.523
53M
349
C
60
H
18
8000.000
0.010
-596.450
53M
350
C
60
H
18
8000.000
0.017
-596.376
53M
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