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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)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
326
C
60
H
18
0.348
8000.000
327
C
60
H
18
0.334
8000.000
328
C
60
H
18
0.239
8000.000
329
C
60
H
18
0.145
8000.000
330
C
60
H
18
0.054
8000.000
331
C
60
H
18
0.029
8000.000
332
C
60
H
18
0.051
8000.000
333
C
60
H
18
0.101
8000.000
334
C
60
H
18
0.229
8000.000
335
C
60
H
18
0.372
8000.000
336
C
60
H
18
0.253
8000.000
337
C
60
H
18
0.024
8000.000
338
C
60
H
18
0.008
8000.000
339
C
60
H
18
0.018
8000.000
340
C
60
H
18
0.012
8000.000
341
C
60
H
18
0.011
8000.000
342
C
60
H
18
0.014
8000.000
343
C
60
H
18
0.016
8000.000
344
C
60
H
18
0.030
8000.000
345
C
60
H
18
0.010
8000.000
346
C
60
H
18
0.008
8000.000
347
C
60
H
18
0.007
8000.000
348
C
60
H
18
0.022
8000.000
349
C
60
H
18
0.010
8000.000
350
C
60
H
18
0.017
8000.000
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