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