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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 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)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Calculator
✕
Dipole_val
✕
551
Cu
54
Na
-0.000
vasp
-4.502
552
Cu
54
Mg
-0.000
vasp
-2.595
553
AlCu
54
0.000
vasp
-1.006
554
Cu
54
Si
0.000
vasp
0.043
555
Cu
54
P
0.000
vasp
0.624
556
Cu
54
S
0.000
vasp
0.764
557
Cu
54
Cl
-0.000
vasp
0.388
558
Cu
54
Ar
0.000
vasp
-0.053
559
Cu
54
H
-0.000
vasp
0.014
560
Cu
54
He
0.000
vasp
-0.017
561
Cu
54
Li
0.000
vasp
-3.370
562
BeCu
54
-0.000
vasp
-0.736
563
Cu
54
B
0.000
vasp
0.322
564
Cu
54
C
0.000
vasp
0.460
565
Cu
54
N
-0.000
vasp
0.716
566
Cu
54
O
-0.000
vasp
0.781
567
Cu
54
F
0.000
vasp
0.687
568
Cu
54
Ne
0.000
vasp
-0.008
569
Cu
54
Na
-0.000
vasp
-4.513
570
Cu
54
Mg
0.000
vasp
-2.577
571
AlCu
54
0.000
vasp
-0.999
572
Cu
54
Si
-0.000
vasp
0.034
573
Cu
54
P
-0.000
vasp
0.602
574
Cu
54
S
-0.000
vasp
0.738
575
Cu
54
Cl
0.000
vasp
0.581
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