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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)
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
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200
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ID
✕
Formula
✕
Age
✕
Username
✕
Calculator
✕
Energy
✕
476
C
60
H
36
54M
mse-gucc
vasp
-667.432
477
C
60
H
36
54M
mse-gucc
vasp
-667.874
478
C
60
H
36
54M
mse-gucc
vasp
-667.386
479
C
60
H
36
54M
mse-gucc
vasp
-667.464
480
C
60
H
36
54M
mse-gucc
vasp
-653.527
481
C
60
H
36
54M
mse-gucc
vasp
-650.888
482
C
60
H
36
54M
mse-gucc
vasp
-651.658
483
C
60
H
36
54M
mse-gucc
vasp
-651.641
484
C
60
H
36
54M
mse-gucc
vasp
-650.882
485
C
60
H
36
54M
mse-gucc
vasp
-650.827
486
C
60
H
36
54M
mse-gucc
vasp
-644.063
487
C
60
H
36
54M
mse-gucc
vasp
-638.696
488
C
60
H
36
54M
mse-gucc
vasp
-653.441
489
C
60
H
36
54M
mse-gucc
vasp
-653.225
490
C
60
H
36
54M
mse-gucc
vasp
-653.392
491
C
60
H
36
54M
mse-gucc
vasp
-651.803
492
C
60
H
36
54M
mse-gucc
vasp
-642.250
493
C
60
H
36
54M
mse-gucc
vasp
-652.469
494
C
60
H
36
54M
mse-gucc
vasp
-652.435
495
C
60
H
36
54M
mse-gucc
vasp
-649.312
496
C
60
H
36
54M
mse-gucc
vasp
-649.310
497
C
60
H
36
54M
mse-gucc
vasp
-654.865
498
C
60
H
36
54M
mse-gucc
vasp
-654.331
499
C
60
H
36
54M
mse-gucc
vasp
-650.370
500
C
60
H
36
54M
mse-gucc
vasp
-655.086
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