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SAGAR
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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 326-18 out of 18
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
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100
200
↓
ID
✕
Formula
✕
Age
✕
Volume
✕
326
C
60
H
18
54M
8000.000
327
C
60
H
18
54M
8000.000
328
C
60
H
18
54M
8000.000
329
C
60
H
18
54M
8000.000
330
C
60
H
18
54M
8000.000
331
C
60
H
18
54M
8000.000
332
C
60
H
18
54M
8000.000
333
C
60
H
18
54M
8000.000
334
C
60
H
18
54M
8000.000
335
C
60
H
18
54M
8000.000
336
C
60
H
18
54M
8000.000
337
C
60
H
18
54M
8000.000
338
C
60
H
18
54M
8000.000
339
C
60
H
18
54M
8000.000
340
C
60
H
18
54M
8000.000
341
C
60
H
18
54M
8000.000
342
C
60
H
18
54M
8000.000
343
C
60
H
18
54M
8000.000
344
C
60
H
18
54M
8000.000
345
C
60
H
18
54M
8000.000
346
C
60
H
18
54M
8000.000
347
C
60
H
18
54M
8000.000
348
C
60
H
18
54M
8000.000
349
C
60
H
18
54M
8000.000
350
C
60
H
18
54M
8000.000
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