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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 326-8 out of 8
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Time since creation (age)
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
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
Maximum stress
✕
Username
✕
326
C
60
H
18
0.348
vasp
0.001
mse-gucc
327
C
60
H
18
0.334
vasp
0.001
mse-gucc
328
C
60
H
18
0.239
vasp
0.000
mse-gucc
329
C
60
H
18
0.145
vasp
0.000
mse-gucc
330
C
60
H
18
0.054
vasp
0.000
mse-gucc
331
C
60
H
18
0.029
vasp
0.000
mse-gucc
332
C
60
H
18
0.051
vasp
0.000
mse-gucc
333
C
60
H
18
0.101
vasp
0.000
mse-gucc
334
C
60
H
18
0.229
vasp
0.000
mse-gucc
335
C
60
H
18
0.372
vasp
0.001
mse-gucc
336
C
60
H
18
0.253
vasp
0.000
mse-gucc
337
C
60
H
18
0.024
vasp
0.000
mse-gucc
338
C
60
H
18
0.008
vasp
0.000
mse-gucc
339
C
60
H
18
0.018
vasp
0.000
mse-gucc
340
C
60
H
18
0.012
vasp
0.000
mse-gucc
341
C
60
H
18
0.011
vasp
0.000
mse-gucc
342
C
60
H
18
0.014
vasp
0.000
mse-gucc
343
C
60
H
18
0.016
vasp
0.000
mse-gucc
344
C
60
H
18
0.030
vasp
0.000
mse-gucc
345
C
60
H
18
0.010
vasp
0.000
mse-gucc
346
C
60
H
18
0.008
vasp
0.000
mse-gucc
347
C
60
H
18
0.007
vasp
0.000
mse-gucc
348
C
60
H
18
0.022
vasp
0.000
mse-gucc
349
C
60
H
18
0.010
vasp
0.000
mse-gucc
350
C
60
H
18
0.017
vasp
0.000
mse-gucc
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