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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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VASP file
last_column file
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ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Calculator
✕
Username
✕
plane_index
✕
Dipole_val
✕
Magnetic moment
✕
551
Cu
54
Na
vasp
hecc
111
-4.502
-0.000
552
Cu
54
Mg
vasp
hecc
111
-2.595
-0.000
553
AlCu
54
vasp
hecc
111
-1.006
0.000
554
Cu
54
Si
vasp
hecc
111
0.043
0.000
555
Cu
54
P
vasp
hecc
111
0.624
0.000
556
Cu
54
S
vasp
hecc
111
0.764
0.000
557
Cu
54
Cl
vasp
hecc
111
0.388
-0.000
558
Cu
54
Ar
vasp
hecc
111
-0.053
0.000
559
Cu
54
H
vasp
hecc
111
0.014
-0.000
560
Cu
54
He
vasp
hecc
111
-0.017
0.000
561
Cu
54
Li
vasp
hecc
111
-3.370
0.000
562
BeCu
54
vasp
hecc
111
-0.736
-0.000
563
Cu
54
B
vasp
hecc
111
0.322
0.000
564
Cu
54
C
vasp
hecc
111
0.460
0.000
565
Cu
54
N
vasp
hecc
111
0.716
-0.000
566
Cu
54
O
vasp
hecc
111
0.781
-0.000
567
Cu
54
F
vasp
hecc
111
0.687
0.000
568
Cu
54
Ne
vasp
hecc
111
-0.008
0.000
569
Cu
54
Na
vasp
hecc
111
-4.513
-0.000
570
Cu
54
Mg
vasp
hecc
111
-2.577
0.000
571
AlCu
54
vasp
hecc
111
-0.999
0.000
572
Cu
54
Si
vasp
hecc
111
0.034
-0.000
573
Cu
54
P
vasp
hecc
111
0.602
-0.000
574
Cu
54
S
vasp
hecc
111
0.738
-0.000
575
Cu
54
Cl
vasp
hecc
111
0.581
0.000
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