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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 576-594 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
ads_E
✕
576
Cu
54
Ar
0.012
vasp
-0.009
577
Cu
54
H
0.006
vasp
-1.923
578
Cu
54
He
0.009
vasp
-0.003
579
Cu
54
Li
0.008
vasp
-2.222
580
BeCu
54
0.008
vasp
-1.956
581
Cu
54
B
0.011
vasp
-3.063
582
Cu
54
C
0.009
vasp
-3.219
583
Cu
54
N
0.479
vasp
-1.739
584
Cu
54
O
0.007
vasp
-3.329
585
Cu
54
F
0.010
vasp
-3.771
586
Cu
54
Ne
0.009
vasp
-0.007
587
Cu
54
Na
0.009
vasp
-1.898
588
Cu
54
Mg
0.008
vasp
-1.504
589
AlCu
54
0.007
vasp
-2.799
590
Cu
54
Si
0.008
vasp
-3.467
591
Cu
54
P
0.008
vasp
-2.813
592
Cu
54
S
0.009
vasp
-3.363
593
Cu
54
Cl
0.008
vasp
-2.991
594
Cu
54
Ar
0.010
vasp
-0.007
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