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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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last_column file
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
Dipole_val
✕
plane_index
✕
551
Cu
54
Na
-192.845
-4.502
111
552
Cu
54
Mg
-192.845
-2.595
111
553
AlCu
54
-192.845
-1.006
111
554
Cu
54
Si
-192.845
0.043
111
555
Cu
54
P
-192.845
0.624
111
556
Cu
54
S
-192.845
0.764
111
557
Cu
54
Cl
-192.845
0.388
111
558
Cu
54
Ar
-192.845
-0.053
111
559
Cu
54
H
-192.845
0.014
111
560
Cu
54
He
-192.845
-0.017
111
561
Cu
54
Li
-192.845
-3.370
111
562
BeCu
54
-192.845
-0.736
111
563
Cu
54
B
-192.845
0.322
111
564
Cu
54
C
-192.845
0.460
111
565
Cu
54
N
-192.845
0.716
111
566
Cu
54
O
-192.845
0.781
111
567
Cu
54
F
-192.845
0.687
111
568
Cu
54
Ne
-192.845
-0.008
111
569
Cu
54
Na
-192.845
-4.513
111
570
Cu
54
Mg
-192.845
-2.577
111
571
AlCu
54
-192.845
-0.999
111
572
Cu
54
Si
-192.845
0.034
111
573
Cu
54
P
-192.845
0.602
111
574
Cu
54
S
-192.845
0.738
111
575
Cu
54
Cl
-192.845
0.581
111
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