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
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Username
✕
ads_site
✕
str_E
✕
1
Au
54
H
-0.123
hecc
2f
-168.070
2
Au
54
He
-0.011
hecc
2f
-165.069
3
Au
54
Li
-2.696
hecc
2f
-168.230
4
Au
54
Be
-0.238
hecc
2f
-169.147
5
Au
54
B
-0.022
hecc
2f
-171.055
6
Au
54
C
0.044
hecc
2f
-171.207
7
Au
54
N
0.360
hecc
2f
-170.577
8
Au
54
O
0.594
hecc
2f
-169.926
9
Au
54
F
1.029
hecc
2f
-168.695
10
Au
54
Ne
-0.012
hecc
2f
-165.085
11
Au
54
Na
-4.669
hecc
2f
-167.652
12
Au
54
Mg
-2.555
hecc
2f
-167.509
13
AlAu
54
-0.805
hecc
2f
-169.611
14
Au
54
Si
-0.276
hecc
2f
-170.944
15
Au
54
P
0.008
hecc
2f
-171.031
16
Au
54
S
0.191
hecc
2f
-169.906
17
Au
54
Cl
0.752
hecc
2f
-167.868
18
Au
54
Ar
-0.077
hecc
2f
-165.095
19
Au
54
H
-0.004
hecc
1b
-168.428
20
Au
54
He
-0.017
hecc
1b
-165.069
21
Au
54
Li
-3.955
hecc
1b
-167.904
22
Au
54
Be
-1.093
hecc
1b
-167.816
23
Au
54
B
-0.008
hecc
1b
-169.754
24
Au
54
C
0.475
hecc
1b
-170.497
25
Au
54
N
0.930
hecc
1b
-170.360
«
1
2
3
4
5
...
21
22
23
24
»