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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 576-594 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
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200
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ID
✕
Formula
✕
Magnetic moment
✕
Calculator
✕
Dipole_val
✕
576
Cu
54
Ar
-0.000
vasp
-0.041
577
Cu
54
H
-0.000
vasp
0.281
578
Cu
54
He
0.000
vasp
-0.019
579
Cu
54
Li
-0.000
vasp
-3.579
580
BeCu
54
0.000
vasp
-0.919
581
Cu
54
B
0.000
vasp
0.323
582
Cu
54
C
-0.000
vasp
0.960
583
Cu
54
N
0.005
vasp
1.474
584
Cu
54
O
0.000
vasp
1.815
585
Cu
54
F
0.000
vasp
1.950
586
Cu
54
Ne
-0.000
vasp
-0.016
587
Cu
54
Na
0.000
vasp
-4.587
588
Cu
54
Mg
0.000
vasp
-2.541
589
AlCu
54
-0.000
vasp
-0.969
590
Cu
54
Si
-0.000
vasp
0.022
591
Cu
54
P
-0.000
vasp
0.571
592
Cu
54
S
-0.000
vasp
1.109
593
Cu
54
Cl
-0.000
vasp
1.499
594
Cu
54
Ar
-0.000
vasp
-0.070
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