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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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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
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)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Dipole_val
✕
Charge
✕
plane_index
✕
526
-0.793
0.000
111
527
0.375
0.000
111
528
0.645
0.000
111
529
0.716
0.000
111
530
0.779
0.000
111
531
0.691
0.000
111
532
-0.008
0.000
111
533
-4.509
0.000
111
534
-2.586
0.000
111
535
-0.999
0.000
111
536
0.033
0.000
111
537
0.599
0.000
111
538
0.730
0.000
111
539
0.342
0.000
111
540
-0.060
0.000
111
541
0.018
0.000
111
542
-0.018
0.000
111
543
-3.363
0.000
111
544
-0.802
0.000
111
545
0.352
0.000
111
546
0.620
0.000
111
547
0.718
0.000
111
548
0.820
0.000
111
549
0.747
0.000
111
550
-0.010
0.000
111
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