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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 476-500 out of 517
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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Age
✕
Username
✕
Calculator
✕
476
C
60
H
36
54M
mse-gucc
vasp
477
C
60
H
36
54M
mse-gucc
vasp
478
C
60
H
36
54M
mse-gucc
vasp
479
C
60
H
36
54M
mse-gucc
vasp
480
C
60
H
36
54M
mse-gucc
vasp
481
C
60
H
36
54M
mse-gucc
vasp
482
C
60
H
36
54M
mse-gucc
vasp
483
C
60
H
36
54M
mse-gucc
vasp
484
C
60
H
36
54M
mse-gucc
vasp
485
C
60
H
36
54M
mse-gucc
vasp
486
C
60
H
36
54M
mse-gucc
vasp
487
C
60
H
36
54M
mse-gucc
vasp
488
C
60
H
36
54M
mse-gucc
vasp
489
C
60
H
36
54M
mse-gucc
vasp
490
C
60
H
36
54M
mse-gucc
vasp
491
C
60
H
36
54M
mse-gucc
vasp
492
C
60
H
36
54M
mse-gucc
vasp
493
C
60
H
36
54M
mse-gucc
vasp
494
C
60
H
36
54M
mse-gucc
vasp
495
C
60
H
36
54M
mse-gucc
vasp
496
C
60
H
36
54M
mse-gucc
vasp
497
C
60
H
36
54M
mse-gucc
vasp
498
C
60
H
36
54M
mse-gucc
vasp
499
C
60
H
36
54M
mse-gucc
vasp
500
C
60
H
36
54M
mse-gucc
vasp
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