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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)
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
✕
Number of atoms
✕
326
C
60
H
18
mse-gucc
8000.000
0.348
78
327
C
60
H
18
mse-gucc
8000.000
0.334
78
328
C
60
H
18
mse-gucc
8000.000
0.239
78
329
C
60
H
18
mse-gucc
8000.000
0.145
78
330
C
60
H
18
mse-gucc
8000.000
0.054
78
331
C
60
H
18
mse-gucc
8000.000
0.029
78
332
C
60
H
18
mse-gucc
8000.000
0.051
78
333
C
60
H
18
mse-gucc
8000.000
0.101
78
334
C
60
H
18
mse-gucc
8000.000
0.229
78
335
C
60
H
18
mse-gucc
8000.000
0.372
78
336
C
60
H
18
mse-gucc
8000.000
0.253
78
337
C
60
H
18
mse-gucc
8000.000
0.024
78
338
C
60
H
18
mse-gucc
8000.000
0.008
78
339
C
60
H
18
mse-gucc
8000.000
0.018
78
340
C
60
H
18
mse-gucc
8000.000
0.012
78
341
C
60
H
18
mse-gucc
8000.000
0.011
78
342
C
60
H
18
mse-gucc
8000.000
0.014
78
343
C
60
H
18
mse-gucc
8000.000
0.016
78
344
C
60
H
18
mse-gucc
8000.000
0.030
78
345
C
60
H
18
mse-gucc
8000.000
0.010
78
346
C
60
H
18
mse-gucc
8000.000
0.008
78
347
C
60
H
18
mse-gucc
8000.000
0.007
78
348
C
60
H
18
mse-gucc
8000.000
0.022
78
349
C
60
H
18
mse-gucc
8000.000
0.010
78
350
C
60
H
18
mse-gucc
8000.000
0.017
78
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