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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)
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
✕
PBC
✕
551
hecc
2.376
-195.024
-4.502
TTT
552
hecc
2.025
-194.556
-2.595
TTT
553
hecc
1.820
-196.324
-1.006
TTT
554
hecc
1.670
-197.777
0.043
TTT
555
hecc
1.593
-198.547
0.624
TTT
556
hecc
1.602
-198.308
0.764
TTT
557
hecc
1.841
-196.481
0.388
TTT
558
hecc
3.920
-192.878
-0.053
TTT
559
hecc
0.916
-196.523
0.014
TTT
560
hecc
3.776
-192.846
-0.017
TTT
561
hecc
2.025
-195.466
-3.370
TTT
562
hecc
1.308
-195.474
-0.736
TTT
563
hecc
0.834
-197.691
0.322
TTT
564
hecc
0.665
-199.256
0.460
TTT
565
hecc
0.958
-199.896
0.716
TTT
566
hecc
1.073
-199.469
0.781
TTT
567
hecc
1.409
-197.505
0.687
TTT
568
hecc
3.657
-192.866
-0.008
TTT
569
hecc
2.384
-195.018
-4.513
TTT
570
hecc
1.991
-194.540
-2.577
TTT
571
hecc
1.820
-196.341
-0.999
TTT
572
hecc
1.654
-197.812
0.034
TTT
573
hecc
1.585
-198.588
0.602
TTT
574
hecc
1.587
-198.347
0.738
TTT
575
hecc
1.895
-196.406
0.581
TTT
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