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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
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
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 526-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Energy
✕
Username
✕
526
-195.504
hecc
527
-197.683
hecc
528
-199.306
hecc
529
-199.897
hecc
530
-199.470
hecc
531
-197.506
hecc
532
-192.866
hecc
533
-195.024
hecc
534
-194.558
hecc
535
-196.341
hecc
536
-197.812
hecc
537
-198.589
hecc
538
-198.348
hecc
539
-196.487
hecc
540
-192.878
hecc
541
-196.520
hecc
542
-192.846
hecc
543
-195.476
hecc
544
-195.497
hecc
545
-197.667
hecc
546
-199.261
hecc
547
-199.816
hecc
548
-199.380
hecc
549
-197.474
hecc
550
-192.866
hecc
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