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 101-125 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
✕
Dipole_val
✕
ads_site
✕
Maximum force
✕
PBC
✕
Au
72
Na
-6.067
1b
0.009
TTT
Au
72
Mg
-3.492
1b
0.008
TTT
AlAu
72
-1.522
1b
0.007
TTT
Au
72
Si
-0.561
1b
0.006
TTT
Au
72
P
0.405
1b
0.009
TTT
Au
72
S
1.306
1b
0.007
TTT
Au
72
Cl
1.286
1b
0.009
TTT
Au
72
Ar
-0.163
1b
0.007
TTT
Au
72
H
0.312
0t
0.006
TTT
Au
72
He
-0.024
0t
0.008
TTT
Au
72
Li
-5.675
0t
0.008
TTT
Au
72
Be
-1.886
0t
0.006
TTT
Au
72
B
0.023
0t
0.005
TTT
Au
72
C
0.775
0t
0.006
TTT
Au
72
N
1.821
0t
0.008
TTT
Au
72
O
2.735
0t
0.008
TTT
Au
72
F
2.894
0t
0.007
TTT
Au
72
Ne
-0.020
0t
0.009
TTT
Au
72
Na
-6.877
0t
0.009
TTT
Au
72
Mg
-3.881
0t
0.009
TTT
AlAu
72
-2.381
0t
0.010
TTT
Au
72
Si
-1.395
0t
0.006
TTT
Au
72
P
0.382
0t
0.034
TTT
Au
72
S
2.053
0t
0.010
TTT
Au
72
Cl
2.575
0t
0.006
TTT
«
1
2
3
4
5
6
7
8
9
...
21
22
23
24
»