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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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
perms_num
✕
Mass
✕
Age
✕
Username
✕
326
C
60
H
18
1
738.804
53M
mse-gucc
327
C
60
H
18
2
738.804
53M
mse-gucc
328
C
60
H
18
1
738.804
53M
mse-gucc
329
C
60
H
18
2
738.804
53M
mse-gucc
330
C
60
H
18
2
738.804
53M
mse-gucc
331
C
60
H
18
1
738.804
53M
mse-gucc
332
C
60
H
18
1
738.804
53M
mse-gucc
333
C
60
H
18
2
738.804
53M
mse-gucc
334
C
60
H
18
1
738.804
53M
mse-gucc
335
C
60
H
18
2
738.804
53M
mse-gucc
336
C
60
H
18
2
738.804
53M
mse-gucc
337
C
60
H
18
1
738.804
53M
mse-gucc
338
C
60
H
18
2
738.804
53M
mse-gucc
339
C
60
H
18
1
738.804
53M
mse-gucc
340
C
60
H
18
1
738.804
53M
mse-gucc
341
C
60
H
18
2
738.804
53M
mse-gucc
342
C
60
H
18
2
738.804
53M
mse-gucc
343
C
60
H
18
1
738.804
53M
mse-gucc
344
C
60
H
18
1
738.804
53M
mse-gucc
345
C
60
H
18
2
738.804
53M
mse-gucc
346
C
60
H
18
2
738.804
53M
mse-gucc
347
C
60
H
18
1
738.804
53M
mse-gucc
348
C
60
H
18
2
738.804
53M
mse-gucc
349
C
60
H
18
1
738.804
53M
mse-gucc
350
C
60
H
18
2
738.804
53M
mse-gucc
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