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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 551-575 out of 594
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Dipole_val
ads_E
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Maximum force (fmax)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
distance
✕
Username
✕
ads_site
✕
Energy
✕
551
Cu
54
Na
vasp
2.376
hecc
3h
-195.024
552
Cu
54
Mg
vasp
2.025
hecc
3h
-194.556
553
AlCu
54
vasp
1.820
hecc
3h
-196.324
554
Cu
54
Si
vasp
1.670
hecc
3h
-197.777
555
Cu
54
P
vasp
1.593
hecc
3h
-198.547
556
Cu
54
S
vasp
1.602
hecc
3h
-198.308
557
Cu
54
Cl
vasp
1.841
hecc
3h
-196.481
558
Cu
54
Ar
vasp
3.920
hecc
3h
-192.878
559
Cu
54
H
vasp
0.916
hecc
1b
-196.523
560
Cu
54
He
vasp
3.776
hecc
1b
-192.846
561
Cu
54
Li
vasp
2.025
hecc
1b
-195.466
562
BeCu
54
vasp
1.308
hecc
1b
-195.474
563
Cu
54
B
vasp
0.834
hecc
1b
-197.691
564
Cu
54
C
vasp
0.665
hecc
1b
-199.256
565
Cu
54
N
vasp
0.958
hecc
1b
-199.896
566
Cu
54
O
vasp
1.073
hecc
1b
-199.469
567
Cu
54
F
vasp
1.409
hecc
1b
-197.505
568
Cu
54
Ne
vasp
3.657
hecc
1b
-192.866
569
Cu
54
Na
vasp
2.384
hecc
1b
-195.018
570
Cu
54
Mg
vasp
1.991
hecc
1b
-194.540
571
AlCu
54
vasp
1.820
hecc
1b
-196.341
572
Cu
54
Si
vasp
1.654
hecc
1b
-197.812
573
Cu
54
P
vasp
1.585
hecc
1b
-198.588
574
Cu
54
S
vasp
1.587
hecc
1b
-198.347
575
Cu
54
Cl
vasp
1.895
hecc
1b
-196.406
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