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