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 26-50 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
54
O
1.316
1b
0.008
TTT
Au
54
F
1.353
1b
0.007
TTT
Au
54
Ne
-0.015
1b
0.009
TTT
Au
54
Na
-5.551
1b
0.007
TTT
Au
54
Mg
-3.232
1b
0.010
TTT
AlAu
54
-1.327
1b
0.010
TTT
Au
54
Si
-0.547
1b
0.004
TTT
Au
54
P
0.123
1b
0.009
TTT
Au
54
S
0.877
1b
0.005
TTT
Au
54
Cl
0.954
1b
0.005
TTT
Au
54
Ar
-0.099
1b
0.008
TTT
Au
54
H
0.155
0t
0.009
TTT
Au
54
He
-0.015
0t
0.008
TTT
Au
54
Li
-5.047
0t
0.005
TTT
Au
54
Be
-1.560
0t
0.007
TTT
Au
54
B
0.021
0t
0.007
TTT
Au
54
C
0.691
0t
0.010
TTT
Au
54
N
1.558
0t
0.005
TTT
Au
54
O
2.393
0t
0.009
TTT
Au
54
F
2.726
0t
0.008
TTT
Au
54
Ne
-0.019
0t
0.007
TTT
Au
54
Na
-6.299
0t
0.008
TTT
Au
54
Mg
-3.297
0t
0.010
TTT
AlAu
54
-2.036
0t
0.008
TTT
Au
54
Si
-1.163
0t
0.007
TTT
«
1
2
3
4
5
6
...
21
22
23
24
»