Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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 1-25 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
plane_index
✕
Age
✕
Energy
✕
str_E
✕
Au
54
H
100
15M
-168.070
-168.070
Au
54
He
100
15M
-165.069
-165.069
Au
54
Li
100
15M
-168.230
-168.230
Au
54
Be
100
15M
-169.147
-169.147
Au
54
B
100
15M
-171.055
-171.055
Au
54
C
100
15M
-171.207
-171.207
Au
54
N
100
15M
-170.577
-170.577
Au
54
O
100
15M
-169.926
-169.926
Au
54
F
100
15M
-168.695
-168.695
Au
54
Ne
100
15M
-165.085
-165.085
Au
54
Na
100
15M
-167.652
-167.652
Au
54
Mg
100
15M
-167.509
-167.509
AlAu
54
100
15M
-169.611
-169.611
Au
54
Si
100
15M
-170.944
-170.944
Au
54
P
100
15M
-171.031
-171.031
Au
54
S
100
15M
-169.906
-169.906
Au
54
Cl
100
15M
-167.868
-167.868
Au
54
Ar
100
15M
-165.095
-165.095
Au
54
H
100
15M
-168.428
-168.428
Au
54
He
100
15M
-165.069
-165.069
Au
54
Li
100
15M
-167.904
-167.904
Au
54
Be
100
15M
-167.816
-167.816
Au
54
B
100
15M
-169.754
-169.754
Au
54
C
100
15M
-170.497
-170.497
Au
54
N
100
15M
-170.360
-170.360
«
1
2
3
4
5
...
21
22
23
24
»