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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 526-550 out of 594
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VASP file
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Dipole_val
ads_E
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
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
10
25
50
100
200
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ID
✕
ads_site
✕
Mass
✕
Magnetic moment
✕
Calculator
✕
plane_index
✕
distance
✕
526
2h
17285.869
0.000
vasp
111
1.451
527
2h
17285.869
-0.000
vasp
111
1.151
528
2h
17285.869
-0.000
vasp
111
0.969
529
2h
17285.869
-0.000
vasp
111
0.961
530
2h
17285.869
-0.000
vasp
111
1.074
531
2h
17285.869
0.000
vasp
111
1.412
532
2h
17285.869
-0.000
vasp
111
3.642
533
2h
17285.869
0.000
vasp
111
2.382
534
2h
17285.869
-0.000
vasp
111
2.028
535
2h
17285.869
-0.000
vasp
111
1.816
536
2h
17285.869
-0.000
vasp
111
1.653
537
2h
17285.869
-0.000
vasp
111
1.587
538
2h
17285.869
-0.000
vasp
111
1.587
539
2h
17285.869
-0.000
vasp
111
1.825
540
2h
17285.869
0.000
vasp
111
3.872
541
3h
17285.869
-0.000
vasp
111
0.924
542
3h
17285.869
-0.000
vasp
111
3.741
543
3h
17285.869
0.000
vasp
111
2.030
544
3h
17285.869
0.000
vasp
111
1.445
545
3h
17285.869
0.000
vasp
111
1.126
546
3h
17285.869
-0.000
vasp
111
0.945
547
3h
17285.869
0.000
vasp
111
0.958
548
3h
17285.869
0.000
vasp
111
1.094
549
3h
17285.869
0.000
vasp
111
1.440
550
3h
17285.869
0.000
vasp
111
3.613
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