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SAGAR
Database
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
perms_number
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 476-31 out of 31
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VASP file
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
Number of atoms
✕
Mass
✕
476
C
60
H
36
vasp
96
756.948
477
C
60
H
36
vasp
96
756.948
478
C
60
H
36
vasp
96
756.948
479
C
60
H
36
vasp
96
756.948
480
C
60
H
36
vasp
96
756.948
481
C
60
H
36
vasp
96
756.948
482
C
60
H
36
vasp
96
756.948
483
C
60
H
36
vasp
96
756.948
484
C
60
H
36
vasp
96
756.948
485
C
60
H
36
vasp
96
756.948
486
C
60
H
36
vasp
96
756.948
487
C
60
H
36
vasp
96
756.948
488
C
60
H
36
vasp
96
756.948
489
C
60
H
36
vasp
96
756.948
490
C
60
H
36
vasp
96
756.948
491
C
60
H
36
vasp
96
756.948
492
C
60
H
36
vasp
96
756.948
493
C
60
H
36
vasp
96
756.948
494
C
60
H
36
vasp
96
756.948
495
C
60
H
36
vasp
96
756.948
496
C
60
H
36
vasp
96
756.948
497
C
60
H
36
vasp
96
756.948
498
C
60
H
36
vasp
96
756.948
499
C
60
H
36
vasp
96
756.948
500
C
60
H
36
vasp
96
756.948
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