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
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
Magnetic moment
✕
Calculator
✕
Dipole_val
✕
26
Au
54
O
-0.000
vasp
1.316
27
Au
54
F
0.000
vasp
1.353
28
Au
54
Ne
0.000
vasp
-0.015
29
Au
54
Na
0.000
vasp
-5.551
30
Au
54
Mg
0.000
vasp
-3.232
31
AlAu
54
-0.000
vasp
-1.327
32
Au
54
Si
-0.000
vasp
-0.547
33
Au
54
P
-0.000
vasp
0.123
34
Au
54
S
0.000
vasp
0.877
35
Au
54
Cl
0.000
vasp
0.954
36
Au
54
Ar
0.000
vasp
-0.099
37
Au
54
H
-0.000
vasp
0.155
38
Au
54
He
0.000
vasp
-0.015
39
Au
54
Li
-0.000
vasp
-5.047
40
Au
54
Be
0.000
vasp
-1.560
41
Au
54
B
0.000
vasp
0.021
42
Au
54
C
0.000
vasp
0.691
43
Au
54
N
0.000
vasp
1.558
44
Au
54
O
0.000
vasp
2.393
45
Au
54
F
-0.000
vasp
2.726
46
Au
54
Ne
0.000
vasp
-0.019
47
Au
54
Na
0.000
vasp
-6.299
48
Au
54
Mg
-0.000
vasp
-3.297
49
AlAu
54
0.000
vasp
-2.036
50
Au
54
Si
-0.000
vasp
-1.163
«
1
2
3
4
5
6
...
21
22
23
24
»