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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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VASP file
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
distance
✕
plane_index
✕
ads_E
✕
Volume
✕
576
Cu
54
Ar
vasp
4.003
111
-0.009
1730.483
577
Cu
54
H
vasp
1.519
111
-1.923
1730.483
578
Cu
54
He
vasp
3.707
111
-0.003
1730.483
579
Cu
54
Li
vasp
2.080
111
-2.222
1730.483
580
BeCu
54
vasp
1.533
111
-1.956
1730.483
581
Cu
54
B
vasp
1.497
111
-3.063
1730.483
582
Cu
54
C
vasp
1.476
111
-3.219
1730.483
583
Cu
54
N
vasp
1.581
111
-1.739
1730.483
584
Cu
54
O
vasp
1.643
111
-3.329
1730.483
585
Cu
54
F
vasp
1.854
111
-3.771
1730.483
586
Cu
54
Ne
vasp
3.559
111
-0.007
1730.483
587
Cu
54
Na
vasp
2.403
111
-1.898
1730.483
588
Cu
54
Mg
vasp
2.052
111
-1.504
1730.483
589
AlCu
54
vasp
1.947
111
-2.799
1730.483
590
Cu
54
Si
vasp
1.736
111
-3.467
1730.483
591
Cu
54
P
vasp
1.610
111
-2.813
1730.483
592
Cu
54
S
vasp
1.800
111
-3.363
1730.483
593
Cu
54
Cl
vasp
2.184
111
-2.991
1730.483
594
Cu
54
Ar
vasp
3.846
111
-0.007
1730.483
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