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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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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
ads_E
✕
plane_index
✕
Mass
✕
Calculator
✕
Cu
54
Na
-1.954
111
3454.474
vasp
Cu
54
Mg
-1.707
111
3455.789
vasp
AlCu
54
-3.184
111
3458.466
vasp
Cu
54
Si
-4.102
111
3459.569
vasp
Cu
54
P
-3.815
111
3462.458
vasp
Cu
54
S
-4.518
111
3463.544
vasp
Cu
54
Cl
-3.393
111
3466.934
vasp
Cu
54
Ar
-0.008
111
3471.432
vasp
Cu
54
H
-2.559
111
3432.492
vasp
Cu
54
He
-0.003
111
3435.487
vasp
Cu
54
Li
-2.322
111
3438.424
vasp
BeCu
54
-2.589
111
3440.496
vasp
Cu
54
B
-4.498
111
3442.294
vasp
Cu
54
C
-5.161
111
3443.495
vasp
Cu
54
N
-3.931
111
3445.491
vasp
Cu
54
O
-5.094
111
3447.483
vasp
Cu
54
F
-4.236
111
3450.482
vasp
Cu
54
Ne
-0.008
111
3451.664
vasp
Cu
54
Na
-1.948
111
3454.474
vasp
Cu
54
Mg
-1.691
111
3455.789
vasp
AlCu
54
-3.201
111
3458.466
vasp
Cu
54
Si
-4.137
111
3459.569
vasp
Cu
54
P
-3.853
111
3462.458
vasp
Cu
54
S
-4.557
111
3463.544
vasp
Cu
54
Cl
-3.318
111
3466.934
vasp
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