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 76-100 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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
100
200
Formula
✕
ads_site
✕
Magnetic moment
✕
distance
✕
Au
72
Be
3b
0.000
0.376
Au
72
B
3b
0.000
0.004
Au
72
C
3b
0.000
-0.057
Au
72
N
3b
0.000
1.019
Au
72
O
3b
-0.000
1.128
Au
72
F
3b
0.000
1.287
Au
72
Ne
3b
0.000
3.219
Au
72
Na
3b
-0.000
1.783
Au
72
Mg
3b
-0.000
1.048
AlAu
72
3b
0.000
0.555
Au
72
Si
3b
-0.000
0.496
Au
72
P
3b
-0.000
0.638
Au
72
S
3b
-0.000
1.456
Au
72
Cl
3b
-0.000
1.702
Au
72
Ar
3b
-0.000
3.199
Au
72
H
1b
0.000
1.011
Au
72
He
1b
0.000
3.531
Au
72
Li
1b
-0.000
2.014
Au
72
Be
1b
-0.000
0.794
Au
72
B
1b
-0.000
-1.286
Au
72
C
1b
-0.000
0.883
Au
72
N
1b
0.000
1.085
Au
72
O
1b
-0.000
1.199
Au
72
F
1b
-0.000
1.545
Au
72
Ne
1b
-0.000
3.558
«
1
2
3
4
5
6
7
8
...
21
22
23
24
»