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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 551-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Username
✕
distance
✕
str_E
✕
Dipole_val
✕
551
hecc
2.376
-195.024
-4.502
552
hecc
2.025
-194.556
-2.595
553
hecc
1.820
-196.324
-1.006
554
hecc
1.670
-197.777
0.043
555
hecc
1.593
-198.547
0.624
556
hecc
1.602
-198.308
0.764
557
hecc
1.841
-196.481
0.388
558
hecc
3.920
-192.878
-0.053
559
hecc
0.916
-196.523
0.014
560
hecc
3.776
-192.846
-0.017
561
hecc
2.025
-195.466
-3.370
562
hecc
1.308
-195.474
-0.736
563
hecc
0.834
-197.691
0.322
564
hecc
0.665
-199.256
0.460
565
hecc
0.958
-199.896
0.716
566
hecc
1.073
-199.469
0.781
567
hecc
1.409
-197.505
0.687
568
hecc
3.657
-192.866
-0.008
569
hecc
2.384
-195.018
-4.513
570
hecc
1.991
-194.540
-2.577
571
hecc
1.820
-196.341
-0.999
572
hecc
1.654
-197.812
0.034
573
hecc
1.585
-198.588
0.602
574
hecc
1.587
-198.347
0.738
575
hecc
1.895
-196.406
0.581
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