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
Dipole_val
ads_E
ads_site
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Number of atoms
✕
atom_E
✕
Calculator
✕
Volume
✕
1
Au
54
H
15M
55
-1.117
vasp
2654.442
2
Au
54
He
15M
55
0.002
vasp
2654.442
3
Au
54
Li
15M
55
-0.299
vasp
2654.442
4
Au
54
Be
15M
55
-0.039
vasp
2654.442
5
Au
54
B
15M
55
-0.349
vasp
2654.442
6
Au
54
C
15M
55
-1.248
vasp
2654.442
7
Au
54
N
15M
55
-3.124
vasp
2654.442
8
Au
54
O
15M
55
-1.533
vasp
2654.442
9
Au
54
F
15M
55
-0.424
vasp
2654.442
10
Au
54
Ne
15M
55
-0.013
vasp
2654.442
11
Au
54
Na
15M
55
-0.225
vasp
2654.442
12
Au
54
Mg
15M
55
-0.004
vasp
2654.442
13
AlAu
54
15M
55
-0.295
vasp
2654.442
14
Au
54
Si
15M
55
-0.830
vasp
2654.442
15
Au
54
P
15M
55
-1.888
vasp
2654.442
16
Au
54
S
15M
55
-0.945
vasp
2654.442
17
Au
54
Cl
15M
55
-0.243
vasp
2654.442
18
Au
54
Ar
15M
55
-0.025
vasp
2654.442
19
Au
54
H
15M
55
-1.117
vasp
2654.442
20
Au
54
He
15M
55
0.002
vasp
2654.442
21
Au
54
Li
15M
55
-0.299
vasp
2654.442
22
Au
54
Be
15M
55
-0.039
vasp
2654.442
23
Au
54
B
15M
55
-0.349
vasp
2654.442
24
Au
54
C
15M
55
-1.248
vasp
2654.442
25
Au
54
N
15M
55
-3.124
vasp
2654.442
«
1
2
3
4
5
...
21
22
23
24
»