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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 576-31 out of 31
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VASP file
last_column file
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Dipole_val
ads_site
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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
Formula
✕
ads_E
✕
plane_index
✕
atom_E
✕
Age
✕
Calculator
✕
slab_E
✕
Cu
54
Ar
-0.009
111
-0.025
13M
vasp
-192.845
Cu
54
H
-1.923
111
-1.117
13M
vasp
-192.845
Cu
54
He
-0.003
111
0.002
13M
vasp
-192.845
Cu
54
Li
-2.222
111
-0.299
13M
vasp
-192.845
BeCu
54
-1.956
111
-0.039
13M
vasp
-192.845
Cu
54
B
-3.063
111
-0.349
13M
vasp
-192.845
Cu
54
C
-3.219
111
-1.248
13M
vasp
-192.845
Cu
54
N
-1.739
111
-3.124
13M
vasp
-192.845
Cu
54
O
-3.329
111
-1.533
13M
vasp
-192.845
Cu
54
F
-3.771
111
-0.424
13M
vasp
-192.845
Cu
54
Ne
-0.007
111
-0.013
13M
vasp
-192.845
Cu
54
Na
-1.898
111
-0.225
13M
vasp
-192.845
Cu
54
Mg
-1.504
111
-0.004
13M
vasp
-192.845
AlCu
54
-2.799
111
-0.295
13M
vasp
-192.845
Cu
54
Si
-3.467
111
-0.830
13M
vasp
-192.845
Cu
54
P
-2.813
111
-1.888
13M
vasp
-192.845
Cu
54
S
-3.363
111
-0.945
13M
vasp
-192.845
Cu
54
Cl
-2.991
111
-0.243
13M
vasp
-192.845
Cu
54
Ar
-0.007
111
-0.025
13M
vasp
-192.845
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