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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 576-594 out of 594
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
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100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Volume
✕
Maximum force
✕
distance
✕
plane_index
✕
576
Cu
54
Ar
-0.041
1730.483
0.012
4.003
111
577
Cu
54
H
0.281
1730.483
0.006
1.519
111
578
Cu
54
He
-0.019
1730.483
0.009
3.707
111
579
Cu
54
Li
-3.579
1730.483
0.008
2.080
111
580
BeCu
54
-0.919
1730.483
0.008
1.533
111
581
Cu
54
B
0.323
1730.483
0.011
1.497
111
582
Cu
54
C
0.960
1730.483
0.009
1.476
111
583
Cu
54
N
1.474
1730.483
0.479
1.581
111
584
Cu
54
O
1.815
1730.483
0.007
1.643
111
585
Cu
54
F
1.950
1730.483
0.010
1.854
111
586
Cu
54
Ne
-0.016
1730.483
0.009
3.559
111
587
Cu
54
Na
-4.587
1730.483
0.009
2.403
111
588
Cu
54
Mg
-2.541
1730.483
0.008
2.052
111
589
AlCu
54
-0.969
1730.483
0.007
1.947
111
590
Cu
54
Si
0.022
1730.483
0.008
1.736
111
591
Cu
54
P
0.571
1730.483
0.008
1.610
111
592
Cu
54
S
1.109
1730.483
0.009
1.800
111
593
Cu
54
Cl
1.499
1730.483
0.008
2.184
111
594
Cu
54
Ar
-0.070
1730.483
0.010
3.846
111
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