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MATLAB-code
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 576-8 out of 8
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Dipole_val
ads_site
atom_E
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)
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Energy
✕
Maximum stress
✕
Age
✕
Volume
✕
plane_index
✕
ads_E
✕
Calculator
✕
576
-192.880
0.007
13M
1730.483
111
-0.009
vasp
577
-195.885
0.007
13M
1730.483
111
-1.923
vasp
578
-192.846
0.007
13M
1730.483
111
-0.003
vasp
579
-195.366
0.008
13M
1730.483
111
-2.222
vasp
580
-194.841
0.008
13M
1730.483
111
-1.956
vasp
581
-196.257
0.007
13M
1730.483
111
-3.063
vasp
582
-197.311
0.008
13M
1730.483
111
-3.219
vasp
583
-197.708
0.007
13M
1730.483
111
-1.739
vasp
584
-197.707
0.007
13M
1730.483
111
-3.329
vasp
585
-197.040
0.006
13M
1730.483
111
-3.771
vasp
586
-192.865
0.007
13M
1730.483
111
-0.007
vasp
587
-194.968
0.008
13M
1730.483
111
-1.898
vasp
588
-194.352
0.008
13M
1730.483
111
-1.504
vasp
589
-195.938
0.007
13M
1730.483
111
-2.799
vasp
590
-197.142
0.008
13M
1730.483
111
-3.467
vasp
591
-197.546
0.008
13M
1730.483
111
-2.813
vasp
592
-197.153
0.008
13M
1730.483
111
-3.363
vasp
593
-196.079
0.006
13M
1730.483
111
-2.991
vasp
594
-192.878
0.007
13M
1730.483
111
-0.007
vasp
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